FMO DATABASE

FMODB ID: 522LZ

Calculation Name: 5M30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5M30

Chain ID: A

ChEMBL ID:

UniProt ID: D3GU39

Base Structure: X-ray

Registration Date: 2023-06-21

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3755194.848668
FMO2-HF: Nuclear repulsion	3641706.490601
FMO2-HF: Total energy	-113488.358068
FMO2-MP2: Total energy	-113820.738468

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:19:PHE)

Summations of interaction energy for fragment #1(A:19: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.
-11.672	-10.105	11.461	-5.817	-7.209	-0.023

Interaction energy analysis for fragmet #1(A:19:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.019

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	21	GLN	0	0.014	0.001	1.918	-11.395	-11.362	11.431	-5.488	-5.976	-0.023
4	A	22	GLN	0	-0.070	-0.022	3.125	-0.349	0.517	0.027	-0.221	-0.673	0.000
5	A	23	ALA	0	0.042	0.026	4.647	1.021	1.239	-0.001	-0.040	-0.176	0.000
6	A	24	ALA	0	-0.004	-0.006	6.658	0.727	0.727	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.002	0.000	8.374	-0.234	-0.234	0.000	0.000	0.000	0.000
8	A	26	ASP	-1	-0.875	-0.933	8.496	-1.028	-1.028	0.000	0.000	0.000	0.000
9	A	27	VAL	0	0.016	0.004	10.479	0.197	0.197	0.000	0.000	0.000	0.000
10	A	28	HIS	0	0.026	0.019	12.720	0.112	0.112	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.014	0.023	12.999	0.097	0.097	0.000	0.000	0.000	0.000
12	A	30	ALA	0	-0.019	-0.005	14.648	0.078	0.078	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.825	-0.878	16.437	-0.251	-0.251	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.040	-0.042	18.046	0.050	0.050	0.000	0.000	0.000	0.000
15	A	33	VAL	0	-0.001	-0.007	19.158	0.038	0.038	0.000	0.000	0.000	0.000
16	A	34	ALA	0	-0.005	0.002	20.784	0.032	0.032	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.798	0.845	21.055	0.280	0.280	0.000	0.000	0.000	0.000
18	A	36	MET	0	-0.079	-0.021	23.009	0.017	0.017	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.037	-0.016	26.420	0.015	0.015	0.000	0.000	0.000	0.000
20	A	38	LEU	0	-0.085	-0.033	25.882	0.013	0.013	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.008	0.000	27.144	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	40	HIS	0	-0.066	-0.044	26.963	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	41	PRO	0	-0.027	0.013	22.900	0.009	0.009	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.042	-0.043	22.467	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	43	GLY	0	0.045	0.027	23.244	0.016	0.016	0.000	0.000	0.000	0.000
26	A	44	VAL	0	-0.019	-0.022	23.625	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.041	-0.028	22.997	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.032	-0.015	24.850	0.008	0.008	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.032	-0.005	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	48	GLU	-1	-0.798	-0.872	27.881	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.009	-0.016	27.780	0.000	0.000	0.000	0.000	0.000	0.000
32	A	50	ASP	-1	-0.797	-0.871	30.951	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.817	-0.916	32.950	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	52	SER	0	-0.092	-0.060	35.662	0.002	0.002	0.000	0.000	0.000	0.000
35	A	53	LEU	0	0.003	-0.001	33.199	0.002	0.002	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.024	0.029	35.391	0.001	0.001	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.025	-0.023	38.245	0.001	0.001	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.043	-0.008	37.951	0.001	0.001	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.017	-0.017	36.900	0.002	0.002	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.755	0.865	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	59	LEU	0	0.066	0.036	30.796	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	60	ASN	0	-0.013	-0.004	28.269	0.003	0.003	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.042	0.016	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	62	THR	0	-0.053	-0.044	27.102	0.004	0.004	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.771	0.858	24.595	0.075	0.075	0.000	0.000	0.000	0.000
46	A	64	LEU	0	-0.010	-0.001	22.244	0.000	0.000	0.000	0.000	0.000	0.000
47	A	65	ILE	0	-0.011	0.012	20.118	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	66	VAL	0	0.023	0.008	20.159	0.012	0.012	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.892	0.950	16.795	0.320	0.320	0.000	0.000	0.000	0.000
50	A	68	PHE	0	0.046	0.016	17.532	0.027	0.027	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.047	0.013	19.734	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	70	ASP	-1	-0.779	-0.856	15.711	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.076	0.045	16.748	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	72	THR	0	-0.077	-0.068	12.896	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.049	-0.014	15.118	0.059	0.059	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.026	-0.006	14.479	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	75	ASP	-1	-0.738	-0.882	16.306	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.024	0.007	17.206	0.001	0.001	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.844	-0.880	19.538	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.738	0.838	15.709	0.152	0.152	0.000	0.000	0.000	0.000
61	A	79	ALA	0	-0.014	0.013	12.506	0.000	0.000	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.789	-0.885	13.652	-0.181	-0.181	0.000	0.000	0.000	0.000
63	A	81	ASN	0	-0.058	-0.048	15.566	0.038	0.038	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.013	0.011	18.043	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.019	0.005	20.948	0.010	0.010	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.013	-0.012	21.033	0.001	0.001	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.005	0.005	23.968	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	86	CYS	0	0.004	0.005	27.795	0.001	0.001	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.805	-0.888	29.495	0.009	0.009	0.000	0.000	0.000	0.000
70	A	88	LEU	0	0.012	-0.002	31.811	0.000	0.000	0.000	0.000	0.000	0.000
71	A	89	SER	0	0.018	0.009	34.922	0.000	0.000	0.000	0.000	0.000	0.000
72	A	90	THR	0	-0.060	-0.029	32.638	0.001	0.001	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.033	-0.004	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.010	-0.010	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.859	-0.934	39.930	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.887	0.966	37.911	0.020	0.020	0.000	0.000	0.000	0.000
77	A	95	SER	0	0.021	0.005	41.872	0.001	0.001	0.000	0.000	0.000	0.000
78	A	96	LEU	0	0.002	-0.003	38.726	0.000	0.000	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.014	-0.024	34.463	0.001	0.001	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.868	-0.927	33.659	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.003	-0.002	28.906	0.002	0.002	0.000	0.000	0.000	0.000
82	A	100	VAL	0	0.004	-0.014	26.795	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.007	0.011	20.889	0.009	0.009	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.008	-0.006	22.120	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.011	0.000	14.455	0.015	0.015	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.018	0.003	15.349	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	105	LEU	0	0.046	0.019	16.151	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.037	-0.007	9.824	0.058	0.058	0.000	0.000	0.000	0.000
89	A	107	ASN	0	0.002	-0.002	12.677	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.038	0.015	11.509	0.053	0.053	0.000	0.000	0.000	0.000
91	A	109	ASN	0	-0.024	-0.011	11.818	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	110	GLY	0	0.030	0.020	11.232	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.022	0.001	8.597	0.068	0.068	0.000	0.000	0.000	0.000
94	A	112	ASN	0	0.027	-0.007	8.250	-0.205	-0.205	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.010	0.004	4.661	-0.088	-0.008	-0.001	-0.002	-0.076	0.000
96	A	114	ASP	-1	-0.783	-0.889	8.217	0.099	0.099	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.090	-0.035	9.824	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.030	0.013	11.847	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	117	SER	0	-0.030	-0.018	13.345	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.880	-0.934	15.642	0.080	0.080	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.104	-0.086	16.031	0.014	0.014	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.823	-0.887	17.872	0.042	0.042	0.000	0.000	0.000	0.000
103	A	121	ARG	1	0.829	0.922	12.903	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	122	PRO	0	0.030	0.023	17.102	0.021	0.021	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.814	0.888	11.420	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.821	0.917	10.733	0.247	0.247	0.000	0.000	0.000	0.000
107	A	125	TRP	0	0.011	-0.012	7.893	0.063	0.063	0.000	0.000	0.000	0.000
108	A	126	LYS	1	0.923	0.973	10.353	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	127	SER	0	0.026	0.010	7.069	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	128	GLU	-1	-0.781	-0.877	9.117	0.063	0.063	0.000	0.000	0.000	0.000
111	A	129	ARG	1	0.884	0.936	8.764	-0.275	-0.275	0.000	0.000	0.000	0.000
112	A	145	VAL	0	0.030	0.015	6.628	0.036	0.036	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.066	-0.040	3.744	-0.323	0.047	0.005	-0.066	-0.308	0.000
114	A	147	ARG	1	0.859	0.926	7.534	-0.111	-0.111	0.000	0.000	0.000	0.000
115	A	148	HIS	0	0.007	-0.013	10.922	0.027	0.027	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.075	-0.049	12.789	0.012	0.012	0.000	0.000	0.000	0.000
117	A	150	LEU	0	0.010	0.012	15.507	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.022	-0.024	18.399	0.019	0.019	0.000	0.000	0.000	0.000
119	A	152	LEU	0	0.017	0.018	21.797	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	153	ARG	1	0.873	0.936	23.625	0.027	0.027	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.049	0.026	27.228	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.005	0.002	30.451	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	HIS	0	-0.042	-0.024	31.830	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	157	GLN	0	0.009	0.010	29.015	0.001	0.001	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.898	-0.947	28.180	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	159	ASN	0	0.010	-0.007	25.600	0.010	0.010	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.022	0.013	24.522	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.009	0.013	20.364	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	162	TRP	0	-0.026	-0.026	19.659	0.010	0.010	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.009	0.019	17.459	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	164	THR	0	-0.005	-0.019	21.294	0.014	0.014	0.000	0.000	0.000	0.000
132	A	165	CYS	0	-0.015	-0.006	23.842	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.010	0.005	25.659	0.008	0.008	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.020	-0.003	25.967	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	168	THR	0	0.005	-0.019	28.789	0.004	0.004	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.735	0.849	32.303	0.045	0.045	0.000	0.000	0.000	0.000
137	A	170	LEU	0	-0.022	0.006	34.735	0.001	0.001	0.000	0.000	0.000	0.000
138	A	171	VAL	0	0.035	0.009	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.806	0.891	41.502	0.014	0.014	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.821	-0.896	44.305	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.033	-0.035	47.079	0.001	0.001	0.000	0.000	0.000	0.000
142	A	175	GLN	0	-0.028	-0.010	49.122	0.001	0.001	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.003	0.015	47.214	0.001	0.001	0.000	0.000	0.000	0.000
144	A	177	GLN	0	-0.005	-0.004	43.322	0.002	0.002	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.042	-0.019	38.877	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	179	CYS	0	0.001	0.000	40.218	0.001	0.001	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.888	0.926	32.795	0.037	0.037	0.000	0.000	0.000	0.000
148	A	181	ASP	-1	-0.796	-0.889	38.280	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	182	PRO	0	-0.023	-0.024	38.595	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	183	ARG	1	0.740	0.833	39.775	0.046	0.046	0.000	0.000	0.000	0.000
151	A	184	PHE	0	0.005	0.020	31.526	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	185	ILE	0	-0.054	-0.022	34.414	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	PRO	0	0.022	0.025	29.272	0.000	0.000	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.035	0.001	27.821	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	LEU	0	-0.033	0.008	28.187	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.011	-0.006	22.090	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.006	-0.021	26.750	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	191	LEU	0	-0.001	0.010	29.156	0.005	0.005	0.000	0.000	0.000	0.000
159	A	192	SER	0	0.028	-0.021	30.671	0.003	0.003	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.053	-0.002	28.700	0.005	0.005	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.002	0.006	30.685	0.005	0.005	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.053	0.014	33.755	0.001	0.001	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.028	0.032	36.879	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	LEU	0	0.057	0.020	36.726	0.001	0.001	0.000	0.000	0.000	0.000
165	A	198	MET	0	-0.025	-0.014	35.929	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.018	-0.003	38.891	0.002	0.002	0.000	0.000	0.000	0.000
167	A	200	GLU	-1	-0.759	-0.857	41.682	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.027	-0.015	38.721	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.006	0.000	41.181	0.001	0.001	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.934	-0.963	44.211	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.028	-0.012	44.877	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.002	0.002	43.645	0.001	0.001	0.000	0.000	0.000	0.000
173	A	206	HIS	0	0.019	0.010	46.943	0.001	0.001	0.000	0.000	0.000	0.000
174	A	207	HIS	0	0.009	0.008	49.759	0.003	0.003	0.000	0.000	0.000	0.000
175	A	208	LEU	0	-0.002	-0.002	47.886	0.001	0.001	0.000	0.000	0.000	0.000
176	A	209	GLN	0	-0.041	-0.035	48.490	0.002	0.002	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.007	0.010	52.183	0.001	0.001	0.000	0.000	0.000	0.000
178	A	211	ARG	1	0.735	0.844	54.789	0.033	0.033	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.877	0.933	51.366	0.040	0.040	0.000	0.000	0.000	0.000
180	A	213	GLN	0	-0.021	-0.012	55.644	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	ARG	1	0.887	0.947	57.743	0.030	0.030	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.013	0.000	58.900	0.001	0.001	0.000	0.000	0.000	0.000
183	A	216	MET	0	-0.014	0.004	56.683	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.053	-0.024	60.541	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	MET	0	-0.062	-0.018	63.466	0.001	0.001	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.907	0.953	61.339	0.030	0.030	0.000	0.000	0.000	0.000
187	A	220	ARG	1	0.805	0.846	66.412	0.025	0.025	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.935	-0.950	64.333	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	222	ASN	0	0.056	0.003	65.918	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	ASN	0	-0.026	-0.012	68.136	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.041	0.011	71.781	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.817	0.919	67.752	0.023	0.023	0.000	0.000	0.000	0.000
193	A	226	LEU	0	0.025	0.026	69.081	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	ALA	0	-0.001	-0.005	67.842	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.882	-0.912	69.827	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	229	PHE	0	-0.057	-0.040	65.832	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	ALA	0	0.008	0.000	69.844	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	VAL	0	0.034	-0.003	69.088	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	232	ALA	0	0.027	0.019	67.785	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.727	-0.832	65.879	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	234	VAL	0	0.023	0.018	63.594	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.010	0.003	62.036	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	LEU	0	-0.028	-0.009	60.938	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	PHE	0	0.010	-0.024	60.350	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	TRP	0	-0.020	0.021	55.743	0.000	0.000	0.000	0.000	0.000	0.000
206	A	239	LEU	0	0.031	0.018	55.762	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	240	LEU	0	-0.018	-0.021	55.608	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	ASN	0	-0.023	0.006	53.186	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	242	ALA	0	0.042	0.037	51.813	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.002	-0.010	50.686	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	244	ASN	0	-0.055	-0.068	50.656	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.044	-0.020	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	246	ALA	0	0.010	0.009	46.285	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.841	-0.890	45.557	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	248	PRO	0	0.052	0.016	45.452	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	249	VAL	0	-0.003	0.003	40.932	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.002	-0.021	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.821	0.904	41.399	0.049	0.049	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.811	-0.893	36.734	-0.086	-0.086	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.027	-0.023	35.990	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	254	LEU	0	-0.028	-0.012	36.469	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	255	ASP	-1	-0.807	-0.878	38.271	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	256	MET	0	-0.031	-0.010	31.904	0.001	0.001	0.000	0.000	0.000	0.000
224	A	257	PRO	0	0.013	0.034	33.930	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	258	TYR	0	-0.011	-0.025	28.832	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.779	0.892	28.559	0.081	0.081	0.000	0.000	0.000	0.000
227	A	260	HIS	0	0.073	0.032	26.736	0.012	0.012	0.000	0.000	0.000	0.000
228	A	261	PRO	0	0.015	0.004	29.714	0.005	0.005	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.743	-0.868	30.442	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	263	LEU	0	-0.076	-0.039	31.339	0.006	0.006	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.034	0.021	34.926	0.005	0.005	0.000	0.000	0.000	0.000
232	A	265	TYR	0	-0.016	-0.035	36.590	0.004	0.004	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.934	0.978	33.553	0.110	0.110	0.000	0.000	0.000	0.000
234	A	267	GLU	-1	-0.774	-0.854	39.177	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	268	LEU	0	0.002	-0.006	40.504	0.005	0.005	0.000	0.000	0.000	0.000
236	A	269	ALA	0	0.021	0.014	42.119	0.004	0.004	0.000	0.000	0.000	0.000
237	A	270	ARG	1	0.787	0.867	41.397	0.074	0.074	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.010	-0.004	45.299	0.003	0.003	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.011	-0.004	46.798	0.003	0.003	0.000	0.000	0.000	0.000
240	A	273	GLY	0	0.034	0.011	47.677	0.002	0.002	0.000	0.000	0.000	0.000
241	A	274	SER	0	-0.030	-0.009	49.320	0.003	0.003	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.006	-0.009	50.794	0.002	0.002	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.004	0.010	50.621	0.002	0.002	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.057	-0.038	53.672	0.002	0.002	0.000	0.000	0.000	0.000
245	A	278	PHE	0	-0.036	-0.017	56.180	0.001	0.001	0.000	0.000	0.000	0.000
246	A	279	SER	0	-0.055	-0.024	57.446	0.002	0.002	0.000	0.000	0.000	0.000
247	A	280	LEU	0	0.036	0.016	58.940	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	281	GLU	-1	-0.918	-0.964	59.287	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	282	HIS	0	-0.079	-0.023	54.849	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	283	ASN	0	-0.042	-0.037	53.156	0.001	0.001	0.000	0.000	0.000	0.000
251	A	284	VAL	0	0.039	-0.003	48.696	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	285	ASP	-1	-0.863	-0.927	48.525	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.038	-0.004	48.440	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	287	VAL	0	-0.034	-0.019	44.256	0.000	0.000	0.000	0.000	0.000	0.000
255	A	288	PRO	0	-0.001	0.014	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.026	0.021	40.263	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.067	-0.056	31.670	0.003	0.003	0.000	0.000	0.000	0.000
258	A	291	HIS	0	0.042	0.018	35.501	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	292	HIS	0	-0.001	0.017	27.385	0.010	0.010	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.846	-0.949	29.560	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	294	THR	0	-0.037	-0.018	31.933	0.005	0.005	0.000	0.000	0.000	0.000
262	A	295	PRO	0	0.043	0.028	32.945	0.004	0.004	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.744	-0.858	36.001	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	297	ASN	0	-0.044	-0.024	38.836	0.006	0.006	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.024	0.000	37.296	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.022	0.002	35.134	0.002	0.002	0.000	0.000	0.000	0.000
267	A	300	PRO	0	0.054	0.033	39.914	0.002	0.002	0.000	0.000	0.000	0.000
268	A	301	PRO	0	0.005	0.003	42.559	0.003	0.003	0.000	0.000	0.000	0.000
269	A	302	LEU	0	0.024	0.023	41.932	0.002	0.002	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.026	0.007	41.620	0.002	0.002	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.007	0.010	45.655	0.003	0.003	0.000	0.000	0.000	0.000
272	A	305	LEU	0	-0.031	-0.016	48.240	0.002	0.002	0.000	0.000	0.000	0.000
273	A	306	LEU	0	0.021	0.009	45.428	0.002	0.002	0.000	0.000	0.000	0.000
274	A	307	ASN	0	0.019	0.004	48.413	0.003	0.003	0.000	0.000	0.000	0.000
275	A	308	ARG	1	0.922	0.962	50.285	0.041	0.041	0.000	0.000	0.000	0.000
276	A	309	LEU	0	0.012	0.003	51.595	0.002	0.002	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.026	0.000	50.747	0.001	0.001	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.844	-0.890	54.808	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.010	0.010	57.570	0.001	0.001	0.000	0.000	0.000	0.000
280	A	313	SER	0	-0.020	-0.017	58.458	0.001	0.001	0.000	0.000	0.000	0.000
281	A	314	LEU	0	0.024	0.000	60.498	0.001	0.001	0.000	0.000	0.000	0.000
282	A	315	PRO	0	-0.041	-0.016	64.285	0.000	0.000	0.000	0.000	0.000	0.000
283	A	316	SER	0	-0.002	-0.012	66.277	0.001	0.001	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.939	0.956	68.182	0.023	0.023	0.000	0.000	0.000	0.000
285	A	318	VAL	0	-0.022	0.001	70.864	0.001	0.001	0.000	0.000	0.000	0.000
286	A	319	VAL	0	0.072	0.048	73.354	0.000	0.000	0.000	0.000	0.000	0.000
287	A	320	PHE	0	-0.053	-0.017	75.889	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:PHE)