FMO DATABASE

FMODB ID: YVRL2

Calculation Name: 3HIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2QEH4

Base Structure: X-ray

Registration Date: 2023-09-23

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3474387.775008
FMO2-HF: Nuclear repulsion	3375931.972611
FMO2-HF: Total energy	-98455.802398
FMO2-MP2: Total energy	-98750.745651

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:-1:PHE)

Summations of interaction energy for fragment #1(A:-1:PHE)

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.
-4.351	-7.17	24.926	-6.183	-15.925	0.036

Interaction energy analysis for fragmet #1(A:-1:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.013

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	1	VAL	0	0.047	0.014	3.748	-0.814	0.697	-0.023	-0.500	-0.988	0.002
4	A	2	ILE	0	0.028	0.025	5.940	0.299	0.299	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.002	-0.007	8.479	0.054	0.054	0.000	0.000	0.000	0.000
6	A	4	TYR	0	-0.062	-0.088	11.136	0.047	0.047	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.836	-0.915	15.001	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.017	0.030	18.448	0.014	0.014	0.000	0.000	0.000	0.000
9	A	7	ASN	0	-0.001	-0.004	21.906	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.022	0.018	24.830	0.006	0.006	0.000	0.000	0.000	0.000
11	A	9	GLN	0	-0.017	-0.008	27.377	0.003	0.003	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.006	-0.003	29.608	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	11	THR	0	-0.022	-0.023	27.018	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	THR	0	0.024	0.010	29.285	0.004	0.004	0.000	0.000	0.000	0.000
15	A	13	LYS	1	1.009	0.995	28.997	0.020	0.020	0.000	0.000	0.000	0.000
16	A	14	ALA	0	0.026	0.023	28.479	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.017	0.006	25.689	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	16	TYR	0	-0.017	-0.054	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.008	-0.020	24.038	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	18	THR	0	-0.073	-0.033	21.713	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.004	0.006	17.441	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	20	LEU	0	0.011	0.007	19.027	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.838	0.903	19.504	0.036	0.036	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.002	0.004	16.372	0.002	0.002	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.024	0.020	14.574	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	24	ARG	1	0.765	0.863	14.827	0.033	0.033	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.802	-0.904	16.176	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.779	-0.806	9.929	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.034	-0.017	11.115	0.042	0.042	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.827	0.911	12.781	0.035	0.035	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.846	-0.923	15.010	0.051	0.051	0.000	0.000	0.000	0.000
32	A	30	PRO	0	-0.072	-0.032	16.139	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	31	ASN	0	-0.020	-0.034	18.880	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.048	0.000	20.163	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	33	HIS	1	0.861	0.910	22.441	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.012	-0.018	22.364	0.002	0.002	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.069	0.044	27.264	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.020	-0.010	30.356	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	37	THR	0	-0.002	0.005	28.775	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ASN	0	0.001	-0.017	27.966	0.002	0.002	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.003	0.002	25.461	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	PRO	0	0.010	0.026	20.079	0.002	0.002	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.034	0.019	19.829	0.000	0.000	0.000	0.000	0.000	0.000
44	A	42	ILE	0	0.005	0.009	14.445	0.004	0.004	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.991	1.003	11.612	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.847	0.964	13.609	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	45	PRO	0	0.015	-0.026	9.482	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.020	0.011	9.280	0.013	0.013	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.039	0.016	6.763	-0.073	-0.073	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.065	-0.021	2.327	1.436	-5.961	21.046	-3.534	-10.115	0.025
51	A	49	PRO	0	0.075	0.025	2.100	-3.120	-1.427	3.791	-2.010	-3.474	0.010
52	A	50	LYS	1	0.874	0.935	3.365	-1.340	-1.256	0.066	0.391	-0.541	0.001
53	A	51	PHE	0	-0.019	-0.017	5.842	-0.196	-0.196	0.000	0.000	0.000	0.000
54	A	52	LEU	0	0.001	0.018	6.552	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.769	0.845	8.941	0.375	0.375	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.012	0.010	11.384	0.026	0.026	0.000	0.000	0.000	0.000
57	A	55	ASN	0	-0.026	-0.004	15.111	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	56	LEU	0	0.061	0.019	17.615	0.013	0.013	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.852	0.918	20.793	0.112	0.112	0.000	0.000	0.000	0.000
60	A	58	ALA	0	0.062	0.026	23.694	0.007	0.007	0.000	0.000	0.000	0.000
61	A	59	SER	0	0.032	0.016	27.146	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	60	THR	0	0.058	0.030	28.573	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	GLY	0	-0.032	-0.024	25.246	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	THR	0	-0.030	0.004	19.272	0.003	0.003	0.000	0.000	0.000	0.000
65	A	63	VAL	0	0.013	0.020	20.562	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.018	-0.027	15.327	0.005	0.005	0.000	0.000	0.000	0.000
67	A	65	LEU	0	-0.007	0.011	15.637	0.012	0.012	0.000	0.000	0.000	0.000
68	A	66	ALA	0	0.004	0.012	11.199	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.020	0.012	11.586	0.046	0.046	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.009	-0.024	10.333	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.845	0.908	6.932	-0.401	-0.401	0.000	0.000	0.000	0.000
72	A	70	SER	0	-0.003	-0.003	11.206	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	71	ASN	0	0.005	-0.015	13.042	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	72	LEU	0	0.047	0.031	14.713	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.009	0.018	15.289	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	74	VAL	0	0.023	0.021	14.640	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.006	0.001	12.970	0.007	0.007	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.009	-0.019	14.401	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	77	TYR	0	-0.059	-0.087	15.961	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	78	LEU	0	-0.022	0.000	15.332	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.045	0.005	18.021	0.006	0.006	0.000	0.000	0.000	0.000
82	A	80	LYS	1	0.871	0.945	21.536	0.080	0.080	0.000	0.000	0.000	0.000
83	A	81	ASN	0	0.093	0.050	24.081	0.006	0.006	0.000	0.000	0.000	0.000
84	A	82	ASN	0	0.026	0.000	26.740	0.001	0.001	0.000	0.000	0.000	0.000
85	A	83	ASN	0	-0.020	-0.003	28.766	0.003	0.003	0.000	0.000	0.000	0.000
86	A	84	LYS	1	0.862	0.927	27.140	0.050	0.050	0.000	0.000	0.000	0.000
87	A	85	GLN	0	0.007	0.010	23.888	0.002	0.002	0.000	0.000	0.000	0.000
88	A	86	PHE	0	0.005	0.002	19.040	0.001	0.001	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.874	0.948	20.115	0.076	0.076	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.003	0.002	15.798	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	89	TYR	0	0.020	0.005	17.823	0.017	0.017	0.000	0.000	0.000	0.000
92	A	90	TYR	0	0.011	0.000	15.473	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	91	PHE	0	-0.001	0.015	17.485	0.009	0.009	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.941	0.970	18.574	0.029	0.029	0.000	0.000	0.000	0.000
95	A	93	GLY	0	-0.017	-0.003	19.418	0.006	0.006	0.000	0.000	0.000	0.000
96	A	94	PHE	0	-0.012	-0.004	12.490	0.007	0.007	0.000	0.000	0.000	0.000
97	A	95	GLN	0	0.002	0.007	12.085	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	96	ILE	0	-0.028	-0.027	9.374	0.035	0.035	0.000	0.000	0.000	0.000
99	A	97	THR	0	0.026	0.013	8.006	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.095	0.037	10.277	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	99	ASN	0	0.019	-0.003	7.512	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	100	GLN	0	-0.013	-0.003	4.840	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	101	LEU	0	0.036	0.028	7.097	-0.154	-0.154	0.000	0.000	0.000	0.000
104	A	102	ASN	0	0.039	0.029	8.935	0.002	0.002	0.000	0.000	0.000	0.000
105	A	103	ASN	0	-0.051	-0.032	3.024	0.021	1.311	0.046	-0.530	-0.807	-0.002
106	A	104	LEU	0	-0.051	-0.018	6.736	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	105	PHE	0	-0.019	-0.029	8.796	0.092	0.092	0.000	0.000	0.000	0.000
108	A	106	PRO	0	0.039	0.038	10.347	0.063	0.063	0.000	0.000	0.000	0.000
109	A	107	GLU	-1	-0.786	-0.886	12.204	-0.212	-0.212	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.064	-0.031	14.641	0.036	0.036	0.000	0.000	0.000	0.000
111	A	109	THR	0	0.029	0.010	12.752	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.014	-0.010	13.755	0.038	0.038	0.000	0.000	0.000	0.000
113	A	111	VAL	0	0.058	0.010	15.704	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	112	SER	0	-0.014	0.002	18.189	0.005	0.005	0.000	0.000	0.000	0.000
115	A	113	ASN	0	-0.084	-0.043	17.779	0.016	0.016	0.000	0.000	0.000	0.000
116	A	114	GLN	0	-0.001	0.001	12.987	0.006	0.006	0.000	0.000	0.000	0.000
117	A	115	GLN	0	-0.002	0.008	18.448	0.010	0.010	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.874	-0.932	19.700	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.049	-0.022	20.550	0.006	0.006	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.002	-0.003	23.050	0.003	0.003	0.000	0.000	0.000	0.000
121	A	119	TYR	0	0.019	-0.016	24.715	0.004	0.004	0.000	0.000	0.000	0.000
122	A	120	GLY	0	0.022	-0.002	22.093	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.894	-0.964	18.903	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	122	SER	0	-0.027	-0.005	21.718	0.001	0.001	0.000	0.000	0.000	0.000
125	A	123	TYR	0	0.060	-0.025	24.632	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	124	PRO	0	-0.042	-0.025	27.462	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	GLN	0	0.020	0.019	25.952	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	126	ILE	0	0.049	0.035	23.475	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	127	GLN	0	0.030	0.009	27.599	0.000	0.000	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.087	-0.027	30.931	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.061	0.037	28.809	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.038	-0.030	30.422	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	131	GLY	0	-0.039	-0.004	32.123	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.036	-0.010	33.454	0.001	0.001	0.000	0.000	0.000	0.000
135	A	133	THR	0	-0.018	-0.021	33.314	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	ARG	1	0.930	0.940	28.632	0.012	0.012	0.000	0.000	0.000	0.000
137	A	135	GLN	0	0.006	0.000	32.455	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	136	GLN	0	0.002	-0.014	35.787	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.010	0.025	32.501	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	GLY	0	-0.007	-0.005	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.051	-0.035	28.572	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.058	0.005	30.441	0.002	0.002	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.004	0.013	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	142	LYS	1	0.866	0.929	30.093	0.024	0.024	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.846	0.940	32.027	0.024	0.024	0.000	0.000	0.000	0.000
146	A	144	LEU	0	-0.003	0.006	24.375	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	145	ALA	0	0.014	-0.002	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	146	GLU	-1	-0.941	-0.966	29.383	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.053	-0.035	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	148	MET	0	0.002	0.008	24.360	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.033	-0.030	27.617	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	150	LYS	1	0.940	0.980	30.236	0.035	0.035	0.000	0.000	0.000	0.000
153	A	151	VAL	0	-0.007	-0.003	24.429	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	ASN	0	-0.078	-0.037	25.444	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	153	GLY	0	-0.051	-0.020	26.063	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	VAL	0	0.029	0.016	27.654	0.006	0.006	0.000	0.000	0.000	0.000
157	A	155	ALA	0	-0.016	-0.015	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.834	0.902	25.532	0.053	0.053	0.000	0.000	0.000	0.000
159	A	157	VAL	0	0.029	0.023	28.977	0.003	0.003	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.914	-0.956	28.720	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.987	0.988	29.451	0.028	0.028	0.000	0.000	0.000	0.000
162	A	160	ASP	-1	-0.855	-0.934	30.912	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.709	-0.783	24.563	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.016	0.017	26.400	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.007	0.007	27.760	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	PHE	0	0.027	0.003	22.008	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	LEU	0	-0.043	-0.034	21.250	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.030	-0.013	24.209	0.002	0.002	0.000	0.000	0.000	0.000
169	A	167	ILE	0	0.038	0.027	26.649	0.002	0.002	0.000	0.000	0.000	0.000
170	A	168	VAL	0	-0.005	0.007	21.399	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	VAL	0	-0.019	-0.015	20.876	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	170	GLN	0	-0.012	-0.042	22.262	0.004	0.004	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.020	0.009	24.567	0.003	0.003	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.003	0.042	18.227	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	GLY	0	0.039	0.016	19.196	0.005	0.005	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.826	-0.892	20.157	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	ALA	0	0.019	0.014	23.487	0.004	0.004	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.003	0.012	19.038	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	ARG	1	0.877	0.945	18.652	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	178	PHE	0	-0.021	0.007	22.302	0.004	0.004	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.984	0.978	25.195	0.012	0.012	0.000	0.000	0.000	0.000
182	A	180	TYR	0	0.018	0.023	27.567	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.020	-0.011	26.686	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.748	-0.867	25.706	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	183	ASN	0	-0.024	-0.035	27.931	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	184	LEU	0	0.007	0.015	31.343	0.000	0.000	0.000	0.000	0.000	0.000
187	A	185	VAL	0	0.021	0.018	28.654	0.000	0.000	0.000	0.000	0.000	0.000
188	A	186	LEU	0	-0.077	-0.043	29.122	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	187	ASN	0	-0.055	-0.030	32.415	0.000	0.000	0.000	0.000	0.000	0.000
190	A	188	ASN	0	-0.083	-0.037	34.918	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	PHE	0	-0.032	-0.009	30.043	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.890	-0.956	34.977	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	191	THR	0	0.014	0.021	37.666	0.001	0.001	0.000	0.000	0.000	0.000
194	A	192	ALA	0	0.002	-0.013	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	193	LYS	1	0.974	0.976	39.338	0.017	0.017	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.819	-0.877	33.826	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.015	-0.006	33.447	0.002	0.002	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.847	-0.908	35.387	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.004	-0.003	37.919	0.001	0.001	0.000	0.000	0.000	0.000
200	A	198	VAL	0	-0.022	-0.022	32.340	0.000	0.000	0.000	0.000	0.000	0.000
201	A	199	PRO	0	0.010	0.006	34.873	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.775	-0.903	35.525	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.921	0.955	35.646	0.007	0.007	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.014	0.025	30.375	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	ILE	0	-0.016	0.000	31.093	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	ILE	0	-0.041	-0.021	31.531	0.001	0.001	0.000	0.000	0.000	0.000
207	A	205	LEU	0	0.000	0.019	29.416	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.779	-0.860	26.907	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	207	ASN	0	-0.104	-0.035	26.645	0.002	0.002	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.063	-0.065	28.506	0.003	0.003	0.000	0.000	0.000	0.000
211	A	209	TRP	0	0.013	0.017	18.527	0.004	0.004	0.000	0.000	0.000	0.000
212	A	210	GLY	0	0.043	0.009	23.962	0.003	0.003	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.024	-0.020	24.824	0.002	0.002	0.000	0.000	0.000	0.000
214	A	212	LEU	0	0.056	0.018	28.179	0.000	0.000	0.000	0.000	0.000	0.000
215	A	213	SER	0	-0.004	-0.005	24.079	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	ARG	1	0.903	0.960	25.622	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.024	0.017	27.379	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	216	ALA	0	0.025	0.011	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.828	0.911	23.665	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	218	THR	0	-0.033	-0.011	28.606	0.000	0.000	0.000	0.000	0.000	0.000
221	A	219	ALA	0	-0.027	0.012	32.051	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	220	ASN	0	-0.012	-0.022	33.948	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	ASN	0	0.008	0.002	34.945	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	GLY	0	-0.008	-0.002	33.482	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	223	VAL	0	0.011	0.014	34.482	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	PHE	0	-0.020	-0.016	31.789	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	GLN	0	0.028	0.019	35.990	0.000	0.000	0.000	0.000	0.000	0.000
228	A	226	THR	0	-0.040	-0.022	37.333	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	227	PRO	0	-0.012	-0.013	37.620	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	LEU	0	-0.013	0.005	33.253	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	VAL	0	0.001	0.010	37.465	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.045	-0.009	32.838	0.000	0.000	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.086	0.036	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	232	SER	0	0.042	-0.007	32.311	0.001	0.001	0.000	0.000	0.000	0.000
235	A	233	TYR	0	0.037	0.021	30.490	0.000	0.000	0.000	0.000	0.000	0.000
236	A	234	ALA	0	-0.042	-0.020	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	VAL	0	-0.027	-0.008	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	236	PRO	0	0.022	0.015	38.125	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	GLY	0	0.007	-0.005	40.451	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.018	0.016	39.668	0.000	0.000	0.000	0.000	0.000	0.000
241	A	239	GLU	-1	-0.925	-0.981	39.487	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	240	TRP	0	-0.042	-0.034	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	241	ARG	1	0.960	0.975	38.171	0.003	0.003	0.000	0.000	0.000	0.000
244	A	242	VAL	0	-0.023	0.010	34.978	0.000	0.000	0.000	0.000	0.000	0.000
245	A	243	THR	0	-0.049	-0.054	38.335	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.022	-0.032	36.567	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.013	-0.012	30.078	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	ALA	0	-0.004	-0.010	32.378	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.752	-0.845	33.916	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	248	VAL	0	-0.017	-0.008	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.875	-0.929	30.663	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	250	ILE	0	0.040	0.025	25.015	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	251	GLY	0	-0.065	-0.034	23.755	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	252	ILE	0	-0.054	-0.051	17.717	0.000	0.000	0.000	0.000	0.000	0.000
255	A	253	PHE	0	0.004	0.026	21.927	0.001	0.001	0.000	0.000	0.000	0.000
256	A	254	LEU	0	0.047	0.014	18.225	0.009	0.009	0.000	0.000	0.000	0.000
257	A	255	ASN	0	0.007	-0.006	17.485	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	256	VAL	0	-0.023	-0.020	19.163	0.005	0.005	0.000	0.000	0.000	0.000
259	A	257	ASP	-1	-0.847	-0.889	19.894	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:PHE)