FMO DATABASE

FMODB ID: 2J44R

Calculation Name: 5IBV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IBV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IFX1

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	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	327
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4660783.929974
FMO2-HF: Nuclear repulsion	4538684.704847
FMO2-HF: Total energy	-122099.225127
FMO2-MP2: Total energy	-122456.584905

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:77:PRO)

Summations of interaction energy for fragment #1(A:77:PRO)

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.
-8.733	-0.526	1.614	-3.695	-6.128	-0.009

Interaction energy analysis for fragmet #1(A:77:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.030

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	79	PRO	0	0.009	-0.011	3.805	-1.920	0.699	-0.019	-1.279	-1.322	0.007
4	A	80	ALA	0	-0.011	0.006	6.058	0.344	0.344	0.000	0.000	0.000	0.000
5	A	81	ILE	0	-0.008	-0.005	8.561	0.058	0.058	0.000	0.000	0.000	0.000
6	A	82	CYM	-1	-0.875	-0.882	10.176	-0.877	-0.877	0.000	0.000	0.000	0.000
7	A	83	GLN	0	0.034	0.037	12.217	0.078	0.078	0.000	0.000	0.000	0.000
8	A	84	THR	0	-0.074	-0.048	15.466	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	85	ALA	0	0.034	0.018	17.982	0.026	0.026	0.000	0.000	0.000	0.000
10	A	86	THR	0	-0.031	-0.036	20.648	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	87	ALA	0	-0.023	0.007	23.856	0.014	0.014	0.000	0.000	0.000	0.000
12	A	88	THR	0	-0.010	-0.010	26.160	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	89	LEU	0	-0.049	-0.038	24.807	0.003	0.003	0.000	0.000	0.000	0.000
14	A	90	GLY	0	0.026	0.030	29.313	0.001	0.001	0.000	0.000	0.000	0.000
15	A	91	THR	0	-0.028	-0.031	32.993	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	92	ILE	0	-0.003	0.013	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	93	GLY	0	0.019	0.008	35.922	0.006	0.006	0.000	0.000	0.000	0.000
18	A	94	SER	0	-0.033	-0.031	39.394	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	95	ASN	0	0.013	0.022	40.448	0.005	0.005	0.000	0.000	0.000	0.000
20	A	96	THR	0	-0.020	-0.017	42.823	0.005	0.005	0.000	0.000	0.000	0.000
21	A	97	THR	0	-0.047	-0.030	42.890	0.003	0.003	0.000	0.000	0.000	0.000
22	A	98	GLY	0	-0.020	0.006	44.581	0.004	0.004	0.000	0.000	0.000	0.000
23	A	99	ALA	0	-0.022	-0.023	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	100	THR	0	-0.036	-0.039	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	101	GLU	-1	-0.753	-0.857	37.889	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	102	ILE	0	-0.104	-0.053	30.210	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	103	GLU	-1	-0.836	-0.938	33.331	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	104	ALA	0	-0.023	-0.012	29.298	0.001	0.001	0.000	0.000	0.000	0.000
29	A	105	CYS	0	-0.024	-0.016	26.700	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	106	ILE	0	-0.043	-0.017	22.723	0.006	0.006	0.000	0.000	0.000	0.000
31	A	107	LEU	0	0.051	0.019	20.860	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	108	LEU	0	0.016	0.000	16.992	0.011	0.011	0.000	0.000	0.000	0.000
33	A	109	ASN	0	0.024	0.028	15.389	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	110	PRO	0	0.014	0.031	13.006	0.052	0.052	0.000	0.000	0.000	0.000
35	A	111	VAL	0	0.079	0.025	16.191	0.044	0.044	0.000	0.000	0.000	0.000
36	A	112	LEU	0	-0.049	-0.038	18.587	0.032	0.032	0.000	0.000	0.000	0.000
37	A	113	VAL	0	-0.028	0.011	19.529	0.021	0.021	0.000	0.000	0.000	0.000
38	A	114	LYS	1	0.964	0.994	21.885	0.175	0.175	0.000	0.000	0.000	0.000
39	A	115	ASP	-1	-0.902	-0.946	24.720	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	116	ALA	0	0.043	0.008	26.273	0.010	0.010	0.000	0.000	0.000	0.000
41	A	117	THR	0	0.024	0.018	29.616	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	118	GLY	0	0.000	-0.003	30.784	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	119	SER	0	-0.050	-0.055	25.668	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	120	THR	0	0.060	0.033	25.668	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	121	GLN	0	0.064	0.036	22.893	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	122	PHE	0	0.001	-0.009	20.837	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	123	GLY	0	0.065	0.049	21.120	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	124	PRO	0	-0.031	-0.034	19.356	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	125	VAL	0	-0.018	0.016	15.990	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	126	GLN	0	0.045	0.015	16.520	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	127	ALA	0	-0.016	0.004	18.063	0.002	0.002	0.000	0.000	0.000	0.000
52	A	128	LEU	0	0.004	-0.007	13.430	0.015	0.015	0.000	0.000	0.000	0.000
53	A	129	GLY	0	0.005	-0.009	13.468	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	130	ALA	0	-0.002	0.008	14.537	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	131	GLN	0	-0.026	-0.008	14.735	0.035	0.035	0.000	0.000	0.000	0.000
56	A	132	TYR	0	-0.054	-0.018	8.827	0.077	0.077	0.000	0.000	0.000	0.000
57	A	133	SER	0	0.011	-0.006	8.545	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	134	MET	0	-0.025	-0.005	2.738	-0.608	-0.061	0.202	-0.127	-0.622	0.000
59	A	135	TRP	0	0.012	-0.007	7.488	0.022	0.022	0.000	0.000	0.000	0.000
60	A	136	LYS	1	0.959	0.981	5.298	2.483	2.483	0.000	0.000	0.000	0.000
61	A	137	LEU	0	0.026	0.026	9.033	0.143	0.143	0.000	0.000	0.000	0.000
62	A	138	LYS	1	0.929	0.923	11.282	0.462	0.462	0.000	0.000	0.000	0.000
63	A	139	TYR	0	-0.033	-0.026	12.677	0.027	0.027	0.000	0.000	0.000	0.000
64	A	140	LEU	0	0.015	0.035	16.204	0.001	0.001	0.000	0.000	0.000	0.000
65	A	141	ASN	0	-0.012	-0.007	19.001	0.002	0.002	0.000	0.000	0.000	0.000
66	A	142	VAL	0	0.039	0.026	22.693	0.006	0.006	0.000	0.000	0.000	0.000
67	A	143	ARG	1	0.947	0.975	25.419	0.166	0.166	0.000	0.000	0.000	0.000
68	A	144	LEU	0	-0.018	0.002	28.819	0.003	0.003	0.000	0.000	0.000	0.000
69	A	145	THR	0	-0.010	-0.021	32.116	0.004	0.004	0.000	0.000	0.000	0.000
70	A	146	SER	0	0.001	-0.007	35.174	0.002	0.002	0.000	0.000	0.000	0.000
71	A	147	MET	0	-0.053	-0.021	37.288	0.003	0.003	0.000	0.000	0.000	0.000
72	A	148	VAL	0	0.020	0.011	40.692	0.006	0.006	0.000	0.000	0.000	0.000
73	A	149	GLY	0	0.031	0.018	43.252	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	150	ALA	0	0.047	0.004	44.581	0.000	0.000	0.000	0.000	0.000	0.000
75	A	151	SER	0	-0.025	-0.004	46.141	0.000	0.000	0.000	0.000	0.000	0.000
76	A	152	ALA	0	0.009	0.018	47.805	0.002	0.002	0.000	0.000	0.000	0.000
77	A	153	VAL	0	0.013	0.012	44.526	0.002	0.002	0.000	0.000	0.000	0.000
78	A	154	ASN	0	-0.033	-0.027	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	155	GLY	0	0.068	0.038	46.007	0.001	0.001	0.000	0.000	0.000	0.000
80	A	156	THR	0	-0.045	-0.004	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	157	VAL	0	-0.031	-0.012	36.727	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	158	VAL	0	0.012	0.008	33.428	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	159	ARG	1	0.825	0.898	30.876	0.158	0.158	0.000	0.000	0.000	0.000
84	A	160	ILE	0	-0.020	-0.008	26.508	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	161	SER	0	-0.021	-0.021	26.108	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	162	LEU	0	0.041	0.021	18.534	0.002	0.002	0.000	0.000	0.000	0.000
87	A	163	ASN	0	-0.112	-0.073	22.608	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	164	PRO	0	0.041	0.001	18.151	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	165	THR	0	0.034	0.028	17.454	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	166	SER	0	-0.002	0.000	19.110	0.019	0.019	0.000	0.000	0.000	0.000
91	A	167	THR	0	-0.024	-0.025	21.714	0.022	0.022	0.000	0.000	0.000	0.000
92	A	168	PRO	0	-0.012	0.004	24.180	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	169	SER	0	-0.018	-0.009	27.878	0.004	0.004	0.000	0.000	0.000	0.000
94	A	170	SER	0	0.025	-0.001	29.553	0.005	0.005	0.000	0.000	0.000	0.000
95	A	171	THR	0	0.034	0.005	30.732	0.006	0.006	0.000	0.000	0.000	0.000
96	A	172	SER	0	-0.011	-0.001	33.505	0.006	0.006	0.000	0.000	0.000	0.000
97	A	173	TRP	0	0.055	0.025	33.386	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	174	SER	0	0.037	0.005	33.705	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	175	GLY	0	0.046	0.024	31.294	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	176	LEU	0	-0.083	-0.045	29.209	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	177	GLY	0	-0.003	0.004	29.142	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	178	ALA	0	-0.016	0.001	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	179	ARG	1	0.902	0.970	24.341	0.232	0.232	0.000	0.000	0.000	0.000
104	A	180	LYS	1	0.992	1.002	21.573	0.315	0.315	0.000	0.000	0.000	0.000
105	A	181	HIS	0	-0.063	-0.050	24.405	0.004	0.004	0.000	0.000	0.000	0.000
106	A	182	LEU	0	-0.003	0.004	27.182	0.001	0.001	0.000	0.000	0.000	0.000
107	A	183	ASP	-1	-0.755	-0.847	29.632	-0.158	-0.158	0.000	0.000	0.000	0.000
108	A	184	VAL	0	-0.045	-0.025	33.371	0.002	0.002	0.000	0.000	0.000	0.000
109	A	185	THR	0	0.000	-0.009	35.526	0.001	0.001	0.000	0.000	0.000	0.000
110	A	186	VAL	0	0.032	0.020	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	187	GLY	0	0.028	0.017	40.966	0.003	0.003	0.000	0.000	0.000	0.000
112	A	188	LYS	1	0.908	0.959	37.999	0.107	0.107	0.000	0.000	0.000	0.000
113	A	189	ASN	0	0.050	0.034	35.224	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	190	ALA	0	-0.015	-0.007	31.931	0.000	0.000	0.000	0.000	0.000	0.000
115	A	191	VAL	0	-0.019	-0.015	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	192	PHE	0	0.006	0.009	24.072	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	193	LYS	1	0.940	0.968	22.696	0.232	0.232	0.000	0.000	0.000	0.000
118	A	194	LEU	0	0.009	0.017	18.568	0.005	0.005	0.000	0.000	0.000	0.000
119	A	195	LYS	1	0.942	0.972	14.177	0.540	0.540	0.000	0.000	0.000	0.000
120	A	196	PRO	0	0.032	-0.003	11.646	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	197	SER	0	-0.016	-0.026	12.409	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	198	ASP	-1	-0.903	-0.935	13.500	-0.451	-0.451	0.000	0.000	0.000	0.000
123	A	199	LEU	0	-0.047	-0.029	13.307	0.037	0.037	0.000	0.000	0.000	0.000
124	A	200	GLY	0	-0.040	0.000	10.129	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	201	GLY	0	0.020	-0.002	9.012	0.168	0.168	0.000	0.000	0.000	0.000
126	A	202	PRO	0	-0.011	-0.018	8.817	-0.182	-0.182	0.000	0.000	0.000	0.000
127	A	203	ARG	1	0.836	0.905	4.802	0.833	0.833	0.000	0.000	0.000	0.000
128	A	204	ASP	-1	-0.907	-0.950	3.040	-7.263	-4.963	0.317	-1.222	-1.396	-0.010
129	A	205	GLY	0	0.022	0.010	3.792	-1.411	-1.147	0.004	-0.119	-0.149	-0.001
130	A	206	TRP	0	-0.104	-0.021	2.447	-0.801	1.174	0.874	-0.777	-2.072	-0.005
131	A	207	TRP	0	-0.015	0.006	6.210	0.252	0.252	0.000	0.000	0.000	0.000
132	A	208	LEU	0	0.009	-0.003	8.094	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	209	THR	0	-0.037	-0.024	10.347	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	210	ASN	0	0.027	0.020	12.820	0.043	0.043	0.000	0.000	0.000	0.000
135	A	211	THR	0	-0.024	-0.033	15.572	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	212	ASN	0	-0.032	0.006	18.142	0.023	0.023	0.000	0.000	0.000	0.000
137	A	213	ASP	-1	-0.870	-0.924	14.034	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	214	ASN	0	0.006	-0.009	16.101	0.018	0.018	0.000	0.000	0.000	0.000
139	A	215	ALA	0	0.020	-0.002	15.927	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	216	SER	0	-0.077	-0.034	15.418	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	217	ASP	-1	-0.798	-0.886	11.267	-0.582	-0.582	0.000	0.000	0.000	0.000
142	A	218	THR	0	-0.039	-0.006	11.700	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	219	LEU	0	-0.015	-0.017	14.101	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	220	GLY	0	0.047	0.032	14.650	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	221	PRO	0	-0.019	0.002	14.736	0.071	0.071	0.000	0.000	0.000	0.000
146	A	222	SER	0	0.032	-0.001	17.797	0.024	0.024	0.000	0.000	0.000	0.000
147	A	223	ILE	0	-0.060	-0.007	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	224	GLU	-1	-0.819	-0.894	23.798	-0.207	-0.207	0.000	0.000	0.000	0.000
149	A	225	ILE	0	-0.003	-0.003	27.368	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	226	HIS	1	0.878	0.943	30.005	0.179	0.179	0.000	0.000	0.000	0.000
151	A	227	THR	0	0.050	0.035	33.788	0.000	0.000	0.000	0.000	0.000	0.000
152	A	228	LEU	0	0.008	-0.003	37.304	0.000	0.000	0.000	0.000	0.000	0.000
153	A	229	GLY	0	0.070	0.042	39.825	0.001	0.001	0.000	0.000	0.000	0.000
154	A	230	GLN	0	0.005	0.026	43.494	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	231	THR	0	-0.041	-0.044	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	232	MET	0	0.004	0.008	45.956	0.003	0.003	0.000	0.000	0.000	0.000
157	A	233	SER	0	-0.044	-0.027	48.835	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	234	SER	0	-0.009	-0.028	50.275	0.001	0.001	0.000	0.000	0.000	0.000
159	A	235	TYR	0	-0.037	-0.005	52.084	0.001	0.001	0.000	0.000	0.000	0.000
160	A	236	GLN	0	0.031	-0.007	55.673	0.000	0.000	0.000	0.000	0.000	0.000
161	A	237	ASN	0	-0.015	0.004	53.620	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	238	THR	0	0.004	0.016	53.740	0.000	0.000	0.000	0.000	0.000	0.000
163	A	239	GLN	0	0.023	-0.007	46.682	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	240	PHE	0	-0.001	-0.002	44.382	0.002	0.002	0.000	0.000	0.000	0.000
165	A	241	THR	0	0.001	0.013	46.354	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	242	GLY	0	0.032	0.010	44.229	0.003	0.003	0.000	0.000	0.000	0.000
167	A	243	GLY	0	-0.039	-0.008	40.388	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	244	LEU	0	0.014	-0.001	38.852	0.003	0.003	0.000	0.000	0.000	0.000
169	A	245	PHE	0	-0.027	-0.015	34.820	0.000	0.000	0.000	0.000	0.000	0.000
170	A	246	LEU	0	0.011	0.010	33.102	0.000	0.000	0.000	0.000	0.000	0.000
171	A	247	VAL	0	0.005	-0.009	28.117	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	248	GLU	-1	-0.926	-0.960	26.852	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	249	LEU	0	-0.018	0.004	20.487	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	250	SER	0	-0.006	-0.007	22.147	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	251	SER	0	-0.004	-0.041	16.760	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	252	ALA	0	0.006	0.000	14.757	0.044	0.044	0.000	0.000	0.000	0.000
177	A	253	TRP	0	0.009	0.018	12.390	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	254	CYS	0	-0.052	-0.067	7.798	0.070	0.070	0.000	0.000	0.000	0.000
179	A	255	PHE	0	0.042	0.022	7.949	-0.155	-0.155	0.000	0.000	0.000	0.000
180	A	256	THR	0	0.011	-0.009	2.788	-0.325	0.177	0.236	-0.171	-0.567	0.000
181	A	257	GLY	0	0.030	0.029	6.009	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	258	TYR	0	0.023	0.009	6.901	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	259	ALA	0	-0.016	-0.006	10.674	0.002	0.002	0.000	0.000	0.000	0.000
184	A	260	ALA	0	0.002	0.005	13.228	0.035	0.035	0.000	0.000	0.000	0.000
185	A	261	ASN	0	0.012	-0.016	15.270	0.008	0.008	0.000	0.000	0.000	0.000
186	A	262	PRO	0	-0.025	-0.002	16.983	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	263	ASN	0	0.048	0.015	18.023	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	264	LEU	0	-0.075	-0.050	20.169	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	265	VAL	0	0.046	0.037	21.072	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	266	ASN	0	-0.047	-0.016	22.986	0.008	0.008	0.000	0.000	0.000	0.000
191	A	267	LEU	0	0.011	0.030	21.611	0.006	0.006	0.000	0.000	0.000	0.000
192	A	268	VAL	0	0.010	0.005	25.626	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	269	LYS	1	0.808	0.895	22.660	0.177	0.177	0.000	0.000	0.000	0.000
194	A	270	SER	0	-0.012	0.010	29.141	0.009	0.009	0.000	0.000	0.000	0.000
195	A	271	THR	0	-0.015	-0.022	32.689	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	272	ASP	-1	-0.825	-0.915	35.368	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	273	LYS	1	0.992	0.986	38.701	0.076	0.076	0.000	0.000	0.000	0.000
198	A	274	SER	0	-0.003	-0.018	40.853	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	275	VAL	0	0.009	0.037	40.501	0.004	0.004	0.000	0.000	0.000	0.000
200	A	276	ASN	0	-0.023	-0.027	43.779	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	277	VAL	0	0.041	0.010	40.176	0.001	0.001	0.000	0.000	0.000	0.000
202	A	278	THR	0	-0.024	-0.014	43.454	0.002	0.002	0.000	0.000	0.000	0.000
203	A	279	PHE	0	-0.007	-0.008	38.205	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	280	GLU	-1	-0.853	-0.908	42.890	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	281	GLY	0	0.040	-0.009	42.516	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	282	SER	0	-0.004	-0.032	43.872	0.004	0.004	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.027	0.027	43.909	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	284	GLY	0	0.010	0.013	41.936	0.003	0.003	0.000	0.000	0.000	0.000
209	A	285	THR	0	-0.062	-0.016	41.473	0.000	0.000	0.000	0.000	0.000	0.000
210	A	286	PRO	0	0.018	-0.018	37.336	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	287	LEU	0	-0.013	0.003	36.644	0.004	0.004	0.000	0.000	0.000	0.000
212	A	288	ILE	0	-0.011	-0.005	37.840	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	289	MET	0	-0.040	-0.010	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	290	ASN	0	-0.016	-0.023	39.892	0.000	0.000	0.000	0.000	0.000	0.000
215	A	291	VAL	0	0.027	-0.005	39.056	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	292	PRO	0	-0.012	-0.006	42.484	0.003	0.003	0.000	0.000	0.000	0.000
217	A	293	GLU	-1	-0.888	-0.961	43.892	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	294	HIS	0	-0.008	0.004	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	295	SER	0	-0.057	-0.016	41.998	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.056	0.014	36.340	0.004	0.004	0.000	0.000	0.000	0.000
221	A	297	PHE	0	0.000	0.010	33.989	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	298	ALA	0	-0.016	0.000	37.297	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	299	ARG	1	0.931	0.973	38.109	0.065	0.065	0.000	0.000	0.000	0.000
224	A	300	THR	0	-0.024	-0.041	33.625	0.001	0.001	0.000	0.000	0.000	0.000
225	A	301	ALA	0	0.010	0.000	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	302	VAL	0	-0.005	0.025	35.021	0.000	0.000	0.000	0.000	0.000	0.000
227	A	303	GLU	-1	-0.927	-0.953	36.073	-0.062	-0.062	0.000	0.000	0.000	0.000
228	A	304	HIS	0	-0.043	-0.028	31.035	0.001	0.001	0.000	0.000	0.000	0.000
229	A	305	SER	0	-0.112	-0.089	31.390	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	306	SER	0	-0.028	-0.015	29.507	0.009	0.009	0.000	0.000	0.000	0.000
231	A	307	LEU	0	0.085	0.019	31.681	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	308	SER	0	-0.055	0.004	30.575	0.006	0.006	0.000	0.000	0.000	0.000
233	A	309	THR	0	-0.056	-0.028	32.383	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	310	SER	0	0.050	0.033	31.197	0.000	0.000	0.000	0.000	0.000	0.000
235	A	311	LEU	0	0.017	-0.001	33.310	0.001	0.001	0.000	0.000	0.000	0.000
236	A	312	SER	0	0.007	0.014	34.729	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	313	ARG	1	0.860	0.945	35.603	0.078	0.078	0.000	0.000	0.000	0.000
238	A	314	ALA	0	0.080	0.016	37.675	0.003	0.003	0.000	0.000	0.000	0.000
239	A	315	GLY	0	-0.033	0.004	41.157	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	316	GLY	0	0.019	0.016	40.348	0.001	0.001	0.000	0.000	0.000	0.000
241	A	317	GLU	-1	-0.879	-0.955	39.893	-0.057	-0.057	0.000	0.000	0.000	0.000
242	A	318	SER	0	0.039	0.016	37.168	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	319	SER	0	-0.078	-0.034	33.562	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	320	SER	0	0.034	0.024	31.966	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	321	ASP	-1	-0.822	-0.934	27.726	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	322	THR	0	-0.027	-0.010	27.299	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	323	VAL	0	-0.043	-0.007	25.725	0.003	0.003	0.000	0.000	0.000	0.000
248	A	324	TRP	0	0.018	0.006	27.372	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	325	GLN	0	-0.018	-0.013	25.820	0.008	0.008	0.000	0.000	0.000	0.000
250	A	326	VAL	0	-0.006	-0.003	28.294	0.006	0.006	0.000	0.000	0.000	0.000
251	A	327	LEU	0	0.032	0.004	30.309	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	328	ASN	0	-0.018	-0.022	32.460	0.008	0.008	0.000	0.000	0.000	0.000
253	A	329	THR	0	0.043	0.025	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	330	ALA	0	-0.042	0.005	37.259	0.004	0.004	0.000	0.000	0.000	0.000
255	A	331	VAL	0	0.057	0.043	40.931	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	332	SER	0	0.166	0.003	41.440	0.003	0.003	0.000	0.000	0.000	0.000
257	A	333	ALA	0	-0.080	-0.075	43.496	0.001	0.001	0.000	0.000	0.000	0.000
258	A	334	ALA	0	-0.062	-0.011	45.259	0.004	0.004	0.000	0.000	0.000	0.000
259	A	335	GLH	0	-0.054	0.045	43.642	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	336	LEU	0	-0.053	-0.008	39.917	0.004	0.004	0.000	0.000	0.000	0.000
261	A	337	VAL	0	0.014	0.009	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	338	THR	0	0.002	-0.012	39.825	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	339	PRO	0	-0.011	-0.002	42.623	0.001	0.001	0.000	0.000	0.000	0.000
264	A	340	PRO	0	-0.033	0.028	42.023	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	341	PRO	0	0.046	0.010	38.191	0.002	0.002	0.000	0.000	0.000	0.000
266	A	342	PHE	0	0.045	-0.004	35.272	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	343	ASN	0	0.043	0.022	38.385	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	344	TRP	0	0.023	0.005	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	345	LEU	0	-0.002	0.010	31.653	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	346	VAL	0	0.024	0.005	34.722	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	347	LYS	1	0.937	0.971	37.221	0.103	0.103	0.000	0.000	0.000	0.000
272	A	348	GLY	0	-0.031	-0.011	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	349	GLY	0	0.032	0.018	33.288	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	350	TRP	0	-0.018	-0.014	24.647	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	351	TRP	0	-0.049	-0.023	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	352	PHE	0	0.030	0.013	24.107	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	353	VAL	0	-0.003	-0.008	29.496	0.008	0.008	0.000	0.000	0.000	0.000
278	A	354	LYS	1	0.921	0.978	28.247	0.105	0.105	0.000	0.000	0.000	0.000
279	A	355	LEU	0	-0.017	0.001	32.474	0.003	0.003	0.000	0.000	0.000	0.000
280	A	356	ILE	0	-0.023	-0.022	35.633	0.000	0.000	0.000	0.000	0.000	0.000
281	A	357	ALA	0	-0.012	0.005	38.246	0.002	0.002	0.000	0.000	0.000	0.000
282	A	358	GLY	0	0.034	-0.011	40.126	0.001	0.001	0.000	0.000	0.000	0.000
283	A	359	ARG	1	0.909	0.960	43.710	0.036	0.036	0.000	0.000	0.000	0.000
284	A	360	ALA	0	-0.160	-0.052	44.994	0.001	0.001	0.000	0.000	0.000	0.000
285	A	361	ARG	0	0.075	0.062	46.421	0.000	0.000	0.000	0.000	0.000	0.000
286	A	362	THR	0	0.031	-0.047	47.196	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	363	GLY	0	0.053	0.023	49.902	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	364	ALA	0	-0.029	0.013	44.741	0.001	0.001	0.000	0.000	0.000	0.000
289	A	365	ARG	1	1.006	1.021	40.800	0.057	0.057	0.000	0.000	0.000	0.000
290	A	366	ARG	1	0.939	0.967	40.966	0.058	0.058	0.000	0.000	0.000	0.000
291	A	367	PHE	0	0.036	0.028	34.753	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	368	TYR	0	0.042	0.037	34.605	0.001	0.001	0.000	0.000	0.000	0.000
293	A	369	VAL	0	0.017	0.005	33.582	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	370	TYR	0	-0.018	-0.005	29.072	0.004	0.004	0.000	0.000	0.000	0.000
295	A	371	LEU	0	0.012	0.001	29.751	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	372	SER	0	0.006	-0.005	24.314	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	373	TYR	0	0.023	-0.018	19.750	0.018	0.018	0.000	0.000	0.000	0.000
298	A	374	GLN	0	0.106	0.050	19.840	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	375	ASP	-1	-0.853	-0.922	22.932	-0.146	-0.146	0.000	0.000	0.000	0.000
300	A	376	ALA	0	-0.035	-0.024	26.143	0.015	0.015	0.000	0.000	0.000	0.000
301	A	377	LEU	0	-0.024	-0.015	20.834	0.015	0.015	0.000	0.000	0.000	0.000
302	A	378	SER	0	-0.045	-0.019	24.654	0.010	0.010	0.000	0.000	0.000	0.000
303	A	379	ASN	0	-0.090	-0.049	26.614	0.008	0.008	0.000	0.000	0.000	0.000
304	A	380	LYS	1	0.916	0.952	29.070	0.108	0.108	0.000	0.000	0.000	0.000
305	A	381	PRO	0	0.009	0.003	30.920	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	382	ALA	0	0.021	0.013	33.282	0.001	0.001	0.000	0.000	0.000	0.000
307	A	383	LEU	0	-0.035	-0.014	34.717	0.007	0.007	0.000	0.000	0.000	0.000
308	A	384	CYS	0	-0.055	0.001	37.841	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	385	THR	0	0.033	0.001	40.904	0.002	0.002	0.000	0.000	0.000	0.000
310	A	386	GLY	0	0.008	-0.006	43.252	0.004	0.004	0.000	0.000	0.000	0.000
311	A	387	GLY	0	0.013	0.012	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	388	VAL	0	-0.018	-0.003	46.482	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	389	PRO	0	0.004	0.008	46.761	0.004	0.004	0.000	0.000	0.000	0.000
314	A	399	ARG	1	0.938	0.993	44.047	0.074	0.074	0.000	0.000	0.000	0.000
315	A	400	THR	0	-0.078	-0.060	40.126	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	401	THR	0	0.010	0.004	38.003	0.005	0.005	0.000	0.000	0.000	0.000
317	A	402	LEU	0	-0.012	0.004	35.818	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	403	GLN	0	-0.003	-0.004	31.635	0.008	0.008	0.000	0.000	0.000	0.000
319	A	404	PHE	0	0.039	0.010	30.755	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	405	THR	0	0.001	-0.007	24.546	0.002	0.002	0.000	0.000	0.000	0.000
321	A	406	GLN	0	-0.005	0.005	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	407	MET	0	-0.030	-0.013	21.755	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	408	ASN	0	0.006	0.006	22.127	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	409	GLN	0	0.114	0.038	23.247	0.005	0.005	0.000	0.000	0.000	0.000
325	A	410	PRO	0	-0.035	-0.012	23.756	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	411	SER	0	-0.049	-0.026	24.372	0.015	0.015	0.000	0.000	0.000	0.000
327	A	412	LEU	0	0.022	0.044	18.444	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:77:PRO)