FMO DATABASE

FMODB ID: 72N3K

Calculation Name: 1T5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T5O

Chain ID: A

ChEMBL ID:

UniProt ID: O29877

Base Structure: X-ray

Registration Date: 2023-06-22

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	340
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5259354.049954
FMO2-HF: Nuclear repulsion	5127597.509609
FMO2-HF: Total energy	-131756.540345
FMO2-MP2: Total energy	-132142.713691

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:SER)

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

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.
-16.62	-8.233	3.317	-5.297	-6.403	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.014

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	ARG	1	0.836	0.904	3.909	0.420	2.640	-0.012	-1.218	-0.989	0.004
4	A	5	SER	0	-0.031	-0.036	6.679	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.047	-0.016	9.198	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.031	-0.016	8.731	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.016	0.010	12.621	0.017	0.017	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.922	-0.970	12.334	-0.244	-0.244	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.949	-0.965	14.638	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.007	-0.005	17.352	0.014	0.014	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.018	0.003	16.228	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.804	0.907	12.067	0.103	0.103	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.020	-0.012	12.324	0.017	0.017	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.031	0.026	5.990	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.747	-0.833	10.436	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.067	0.024	11.370	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.094	-0.073	13.372	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.781	0.867	14.029	0.012	0.012	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.019	0.054	8.841	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.013	-0.025	12.304	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.985	-0.985	12.958	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.879	0.937	12.489	0.016	0.016	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.036	0.037	5.718	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.868	-0.936	9.573	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.013	0.005	8.859	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.042	-0.018	11.777	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.794	-0.892	14.847	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.086	-0.016	17.652	0.008	0.008	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.825	0.864	20.327	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.016	0.012	23.451	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.060	0.012	24.319	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.942	-0.969	25.436	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.805	-0.893	22.134	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.029	0.028	19.354	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.027	0.013	21.490	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.913	-0.945	23.539	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.019	0.014	17.912	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.019	0.007	19.221	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.848	0.899	20.931	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.804	0.888	18.281	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.070	-0.022	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.022	0.000	15.865	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.040	0.023	14.401	0.012	0.012	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.792	0.881	12.878	0.043	0.043	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.036	0.025	14.963	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.020	0.005	16.767	0.008	0.008	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.044	0.013	14.701	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.024	0.031	13.259	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.017	-0.022	14.874	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.841	-0.891	18.573	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.043	0.015	15.404	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.015	-0.012	17.383	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.011	-0.007	18.633	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.004	0.004	20.058	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.046	-0.014	14.750	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.027	0.004	20.286	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.039	-0.008	23.031	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.015	0.011	21.807	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.014	0.011	21.557	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.020	0.003	23.869	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.033	-0.012	27.051	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.807	0.871	23.495	0.036	0.036	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.828	-0.879	27.104	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.808	0.887	27.943	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.767	-0.868	30.383	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.013	-0.005	31.827	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.033	-0.010	35.757	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.822	-0.915	38.930	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.028	-0.014	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.869	-0.949	37.067	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.958	-0.980	38.575	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.008	0.018	31.155	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.839	0.906	34.307	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.898	-0.933	35.791	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.012	-0.018	31.178	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.012	-0.004	29.226	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.913	0.973	31.404	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.855	0.922	33.275	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.004	0.003	28.962	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.021	0.002	28.751	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.917	-0.954	29.657	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.048	-0.020	27.731	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.051	0.035	24.152	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.010	0.020	27.053	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.098	-0.069	28.815	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.043	-0.036	26.000	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.832	0.911	21.578	0.019	0.019	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.031	0.028	27.738	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.016	-0.001	29.165	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.011	0.003	23.959	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.037	0.011	25.617	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.014	-0.022	20.915	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.016	0.026	22.003	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.007	0.000	23.376	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.008	-0.002	24.037	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.036	0.017	22.275	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.046	-0.015	23.091	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.897	-0.942	25.891	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.810	0.882	21.381	0.023	0.023	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.052	0.034	23.790	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.006	0.005	25.821	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.072	-0.045	29.373	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.026	0.001	27.339	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.028	0.011	28.592	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.010	-0.024	30.121	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.798	0.893	31.777	0.019	0.019	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.000	0.018	33.302	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.893	-0.958	34.141	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.038	-0.059	34.924	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.033	0.003	32.823	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.937	-0.968	30.652	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.852	-0.878	29.653	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.012	0.003	29.820	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.823	0.899	27.393	0.020	0.020	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.832	-0.902	24.739	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.043	-0.019	24.913	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.001	0.008	25.571	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.011	-0.007	18.794	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.894	0.943	20.673	0.028	0.028	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.817	-0.902	21.299	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.001	-0.002	19.645	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.910	-0.968	16.359	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.763	0.877	16.663	0.027	0.027	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.057	-0.028	18.199	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.004	0.003	13.583	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.731	-0.843	12.128	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.781	-0.877	14.537	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.764	-0.898	13.290	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.002	0.012	9.247	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.961	-0.980	12.130	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.821	0.909	14.984	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.039	-0.032	11.213	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.869	0.930	9.507	0.056	0.056	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.840	0.925	13.146	0.033	0.033	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.067	-0.024	15.695	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.033	0.020	13.447	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.823	-0.925	14.416	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.102	-0.046	16.801	0.009	0.009	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.001	-0.016	17.976	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.001	0.012	15.672	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.898	-0.948	17.581	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.144	-0.070	20.588	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.025	0.009	16.356	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.870	-0.927	20.301	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.905	-0.955	20.496	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.006	0.007	20.435	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.746	-0.846	19.598	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.082	-0.034	19.217	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.015	-0.001	16.902	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.015	-0.009	18.061	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.017	-0.028	14.697	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.017	-0.049	18.029	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	CYS	0	-0.070	-0.010	17.895	0.003	0.003	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.026	-0.015	10.438	0.035	0.035	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.013	0.012	13.826	0.033	0.033	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.077	0.032	9.685	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.797	0.893	2.571	-0.159	1.966	2.274	-1.486	-2.913	0.003
158	A	159	LEU	0	-0.013	-0.004	7.408	0.201	0.201	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.100	-0.029	9.582	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.037	-0.027	10.388	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.016	0.032	10.290	0.047	0.047	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.781	-0.906	5.441	1.183	1.121	-0.001	-0.004	0.068	0.000
163	A	164	TRP	0	-0.037	0.000	6.212	-0.300	-0.300	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.033	-0.011	7.458	-0.207	-0.207	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.014	-0.029	10.227	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.024	-0.015	13.647	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.001	-0.008	9.642	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.044	0.038	9.617	-0.101	-0.101	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.031	-0.018	10.632	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.008	0.001	11.437	0.013	0.013	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.756	0.859	4.610	1.943	1.996	-0.001	0.000	-0.051	0.000
172	A	173	SER	0	0.054	0.022	9.522	0.054	0.054	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.005	0.004	12.286	0.042	0.042	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.003	0.000	10.885	0.029	0.029	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.971	-0.986	9.923	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.064	-0.046	12.352	0.045	0.045	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.051	-0.023	15.034	0.020	0.020	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.759	0.900	16.674	0.090	0.090	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.847	-0.910	16.015	-0.116	-0.116	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.003	-0.005	14.628	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.741	0.863	14.901	0.067	0.067	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.002	-0.002	12.953	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.019	-0.006	16.148	0.015	0.015	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.027	0.000	15.473	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.041	-0.003	17.581	0.014	0.014	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.794	-0.891	19.230	-0.076	-0.076	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.074	-0.040	19.724	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.768	0.849	21.557	0.055	0.055	0.000	0.000	0.000	0.000
189	A	190	PRO	0	0.015	-0.001	24.532	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.005	-0.018	21.013	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.071	-0.029	19.760	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.079	0.024	16.128	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.052	0.041	15.104	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.022	-0.013	15.181	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.832	0.911	15.222	0.051	0.051	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.035	-0.008	11.629	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.009	-0.006	10.530	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.016	-0.003	10.681	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.031	0.020	4.929	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.709	-0.850	5.911	-0.529	-0.529	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.004	0.009	5.674	-0.755	-0.755	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.012	-0.009	8.020	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.934	-0.968	3.814	-0.188	-0.005	0.006	-0.069	-0.120	0.000
204	A	205	ASP	-1	-0.767	-0.854	2.396	-17.652	-13.769	1.052	-2.517	-2.418	-0.032
205	A	206	GLY	0	-0.030	-0.009	5.040	0.678	0.663	-0.001	-0.003	0.020	0.000
206	A	207	ILE	0	-0.035	-0.017	7.800	0.152	0.152	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.900	-0.949	10.286	-0.160	-0.160	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.005	-0.007	12.376	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.039	-0.006	14.928	0.035	0.035	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.011	-0.005	17.930	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.016	-0.008	19.093	0.018	0.018	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.001	-0.030	22.157	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.704	-0.853	23.151	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.033	-0.014	25.369	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.046	-0.026	26.069	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.089	0.041	24.628	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.003	0.009	26.942	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.060	-0.035	29.161	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.055	0.011	24.697	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.003	0.031	25.664	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.002	0.009	29.102	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.826	0.905	30.259	0.044	0.044	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.026	0.021	29.570	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.076	-0.028	25.240	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.012	-0.019	22.772	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.794	-0.869	22.962	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.733	0.835	20.870	0.087	0.087	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.022	-0.012	21.197	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.030	0.024	17.201	0.009	0.009	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.024	0.007	18.004	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.049	0.015	17.810	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.013	-0.018	18.421	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.799	-0.905	20.762	-0.052	-0.052	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.840	0.903	22.698	0.035	0.035	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.010	0.006	23.375	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.039	-0.022	27.211	0.003	0.003	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.827	0.883	31.057	0.023	0.023	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.837	-0.907	33.846	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.032	-0.023	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.035	0.019	24.432	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.022	-0.006	27.050	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.022	-0.005	20.501	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.834	0.919	20.850	0.060	0.060	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.008	0.018	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.040	0.026	25.394	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.015	-0.008	23.564	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.015	0.012	25.418	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.008	0.011	28.744	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.021	0.007	23.782	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.026	-0.015	27.042	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.009	-0.001	28.428	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.030	-0.014	29.323	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.054	0.022	27.136	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.798	0.881	29.173	0.041	0.041	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.051	-0.021	32.301	0.003	0.003	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.082	-0.060	30.872	0.004	0.004	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.082	-0.037	32.354	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.017	0.021	25.984	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.025	-0.005	25.186	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.041	0.011	24.379	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.007	-0.011	21.240	0.009	0.009	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.018	-0.010	20.974	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.013	0.014	16.867	0.006	0.006	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.005	-0.009	17.930	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.057	0.029	17.948	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.869	0.908	20.379	0.030	0.030	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.023	-0.012	21.873	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	THR	0	0.007	0.017	21.432	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.039	-0.024	23.563	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.801	-0.879	27.165	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.040	-0.008	30.048	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.926	-0.969	32.375	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.814	0.931	33.309	0.024	0.024	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.022	-0.036	34.815	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.057	-0.003	34.086	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.834	0.899	35.068	0.021	0.021	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.838	-0.880	36.120	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.053	-0.016	30.727	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.003	0.001	34.107	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.029	-0.010	30.476	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.838	-0.886	28.968	-0.027	-0.027	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.816	-0.917	30.976	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.816	0.884	25.797	0.032	0.032	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.032	0.013	28.772	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.863	0.898	31.093	0.019	0.019	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.921	-0.970	30.004	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.793	-0.899	27.073	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.010	-0.005	28.942	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.103	-0.042	31.744	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.010	-0.028	30.669	0.002	0.002	0.000	0.000	0.000	0.000
291	A	292	CYM	-1	-0.765	-0.808	26.505	-0.045	-0.045	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.061	0.030	25.518	0.002	0.002	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.939	0.969	26.361	0.018	0.018	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.884	0.954	29.805	0.025	0.025	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.024	-0.023	31.685	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.044	-0.024	30.313	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.032	0.033	34.254	0.000	0.000	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.017	0.002	37.083	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.076	0.042	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.009	0.004	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.010	0.009	38.308	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.917	0.958	39.533	0.022	0.022	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.017	0.013	33.909	0.000	0.000	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.083	-0.045	35.482	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.051	-0.038	28.996	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.056	0.041	30.900	0.000	0.000	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.015	0.000	26.472	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.080	-0.050	23.930	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.786	-0.897	27.330	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.006	0.009	28.224	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.043	0.015	27.085	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	PRO	0	-0.010	0.010	29.467	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.028	-0.010	28.797	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.889	-0.934	31.319	-0.036	-0.036	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.031	-0.005	30.216	0.002	0.002	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.016	0.007	25.913	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.003	0.021	26.986	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	ALA	0	-0.004	-0.010	25.075	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.037	-0.009	23.807	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.027	0.017	18.600	0.004	0.004	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.019	-0.006	20.365	0.000	0.000	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.737	-0.871	18.892	-0.046	-0.046	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.038	-0.027	20.178	0.005	0.005	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.003	-0.002	23.015	0.004	0.004	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.041	0.049	22.543	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.075	-0.037	24.580	0.006	0.006	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.078	0.040	26.866	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.035	0.029	30.202	0.003	0.003	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.015	-0.004	33.459	0.001	0.001	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.053	-0.018	28.729	0.001	0.001	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.813	-0.879	33.160	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.047	-0.014	36.010	0.001	0.001	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.013	-0.030	31.667	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.030	0.030	28.952	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	PRO	0	-0.001	0.000	30.577	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.913	0.967	32.829	0.027	0.027	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.019	-0.006	26.765	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.054	0.029	25.327	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.841	0.934	28.469	0.029	0.029	0.000	0.000	0.000	0.000
340	A	341	PHE	0	0.018	0.016	29.247	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:SER)