FMO DATABASE

FMODB ID: 499MN

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	OptHSide
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	-3748582.770595
FMO2-HF: Nuclear repulsion	3635095.539489
FMO2-HF: Total energy	-113487.231106
FMO2-MP2: Total energy	-113819.705966

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.
-6.997	-1.948	4.091	-3.216	-5.923	-0.005

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 : 0.044 / q_NPA : -0.004

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	0.010	-0.014	2.304	-5.246	-1.652	4.039	-2.859	-4.773	-0.004
4	A	22	GLN	0	-0.066	-0.021	2.833	-0.970	-0.056	0.047	-0.273	-0.688	-0.001
5	A	23	ALA	0	0.086	0.041	4.527	0.654	0.816	-0.001	-0.021	-0.139	0.000
6	A	24	ALA	0	-0.004	0.001	6.656	0.435	0.435	0.000	0.000	0.000	0.000
7	A	25	TRP	0	-0.013	-0.018	8.402	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	26	ASP	-1	-0.886	-0.927	8.691	-0.994	-0.994	0.000	0.000	0.000	0.000
9	A	27	VAL	0	-0.004	-0.006	10.458	0.085	0.085	0.000	0.000	0.000	0.000
10	A	28	HIS	0	0.004	0.003	12.866	0.074	0.074	0.000	0.000	0.000	0.000
11	A	29	LEU	0	0.032	0.022	12.814	0.045	0.045	0.000	0.000	0.000	0.000
12	A	30	ALA	0	-0.011	0.004	14.826	0.039	0.039	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.811	-0.873	16.711	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	32	SER	0	-0.060	-0.036	18.382	0.027	0.027	0.000	0.000	0.000	0.000
15	A	33	VAL	0	-0.006	-0.010	19.465	0.018	0.018	0.000	0.000	0.000	0.000
16	A	34	ALA	0	-0.013	-0.009	20.989	0.017	0.017	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.809	0.855	21.367	0.100	0.100	0.000	0.000	0.000	0.000
18	A	36	MET	0	-0.072	-0.015	22.941	0.016	0.016	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.034	-0.009	26.636	0.007	0.007	0.000	0.000	0.000	0.000
20	A	38	LEU	0	-0.100	-0.045	26.122	0.006	0.006	0.000	0.000	0.000	0.000
21	A	39	ALA	0	0.001	0.000	27.304	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	40	HIS	0	-0.076	-0.043	26.897	0.012	0.012	0.000	0.000	0.000	0.000
23	A	41	PRO	0	-0.015	0.011	22.805	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	42	TRP	0	-0.035	-0.037	22.545	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	43	GLY	0	0.039	0.028	23.893	0.009	0.009	0.000	0.000	0.000	0.000
26	A	44	VAL	0	-0.017	-0.019	24.261	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.043	-0.034	23.470	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	46	ALA	0	-0.003	-0.011	25.751	0.002	0.002	0.000	0.000	0.000	0.000
29	A	47	ALA	0	0.032	0.015	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	48	GLU	-1	-0.852	-0.907	28.183	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.014	-0.019	28.298	0.002	0.002	0.000	0.000	0.000	0.000
32	A	50	ASP	-1	-0.835	-0.881	31.404	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	51	ASP	-1	-0.832	-0.940	33.277	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	52	SER	0	-0.080	-0.057	35.756	0.005	0.005	0.000	0.000	0.000	0.000
35	A	53	LEU	0	-0.017	-0.006	33.045	0.003	0.003	0.000	0.000	0.000	0.000
36	A	54	LEU	0	0.029	0.025	35.404	0.005	0.005	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.033	-0.024	38.238	0.003	0.003	0.000	0.000	0.000	0.000
38	A	56	LEU	0	-0.026	-0.001	38.067	0.002	0.002	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.022	-0.024	36.986	0.004	0.004	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.764	0.883	32.605	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	59	LEU	0	0.046	0.028	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	60	ASN	0	0.062	0.024	28.478	0.009	0.009	0.000	0.000	0.000	0.000
43	A	61	ALA	0	0.016	0.014	25.423	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	62	THR	0	-0.042	-0.035	26.809	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.770	0.854	25.032	0.104	0.104	0.000	0.000	0.000	0.000
46	A	64	LEU	0	-0.002	-0.002	22.455	0.013	0.013	0.000	0.000	0.000	0.000
47	A	65	ILE	0	-0.025	0.005	20.913	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	66	VAL	0	0.018	-0.002	20.912	0.013	0.013	0.000	0.000	0.000	0.000
49	A	67	ARG	1	0.925	0.973	17.329	0.230	0.230	0.000	0.000	0.000	0.000
50	A	68	PHE	0	0.032	0.012	18.267	0.026	0.026	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.038	0.006	20.277	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	70	ASP	-1	-0.788	-0.864	16.127	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	71	GLY	0	0.058	0.028	16.851	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	72	THR	0	-0.064	-0.062	13.582	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	73	LEU	0	-0.045	-0.016	15.166	0.042	0.042	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.029	-0.002	15.087	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	75	ASP	-1	-0.775	-0.908	16.856	-0.217	-0.217	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.001	0.003	17.676	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.848	-0.887	19.994	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.821	0.896	15.832	0.269	0.269	0.000	0.000	0.000	0.000
61	A	79	ALA	0	-0.004	0.009	12.626	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	80	ASP	-1	-0.815	-0.909	13.950	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	81	ASN	0	-0.048	-0.030	15.871	0.019	0.019	0.000	0.000	0.000	0.000
64	A	82	LEU	0	0.028	0.006	17.979	0.013	0.013	0.000	0.000	0.000	0.000
65	A	83	PRO	0	-0.019	0.010	20.870	0.012	0.012	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.028	-0.016	21.130	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	85	VAL	0	0.003	0.004	24.024	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	86	CYS	0	-0.021	-0.008	27.826	0.010	0.010	0.000	0.000	0.000	0.000
69	A	87	ASP	-1	-0.808	-0.897	29.537	0.037	0.037	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.020	-0.023	32.358	0.004	0.004	0.000	0.000	0.000	0.000
71	A	89	SER	0	-0.002	-0.006	35.400	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	90	THR	0	-0.008	-0.007	33.536	0.000	0.000	0.000	0.000	0.000	0.000
73	A	91	VAL	0	-0.035	0.005	35.535	0.001	0.001	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.008	-0.012	38.275	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.892	-0.947	40.800	0.033	0.033	0.000	0.000	0.000	0.000
76	A	94	ARG	1	0.931	0.983	38.036	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	95	SER	0	0.020	0.001	42.005	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.001	0.000	38.403	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	VAL	0	-0.012	-0.014	34.337	0.005	0.005	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.855	-0.927	33.604	0.007	0.007	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.006	-0.005	28.715	0.009	0.009	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.001	-0.008	26.708	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.002	0.008	21.031	0.008	0.008	0.000	0.000	0.000	0.000
84	A	102	ALA	0	-0.011	-0.012	21.894	0.000	0.000	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.030	0.011	14.378	0.006	0.006	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.037	0.003	15.838	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	105	LEU	0	0.061	0.033	15.999	0.007	0.007	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.039	-0.008	9.549	0.093	0.093	0.000	0.000	0.000	0.000
89	A	107	ASN	0	-0.029	-0.030	12.144	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.050	0.029	10.745	0.156	0.156	0.000	0.000	0.000	0.000
91	A	109	ASN	0	-0.012	-0.008	10.820	0.043	0.043	0.000	0.000	0.000	0.000
92	A	110	GLY	0	-0.003	0.004	11.679	0.009	0.009	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.023	0.014	8.385	0.175	0.175	0.000	0.000	0.000	0.000
94	A	112	ASN	0	0.000	-0.011	8.359	-0.446	-0.446	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.013	0.000	5.372	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	114	ASP	-1	-0.837	-0.910	8.850	0.330	0.330	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.053	-0.016	9.970	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.034	0.021	11.896	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	117	SER	0	-0.033	-0.034	13.728	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.889	-0.930	16.098	0.249	0.249	0.000	0.000	0.000	0.000
101	A	119	SER	0	-0.085	-0.050	16.288	0.033	0.033	0.000	0.000	0.000	0.000
102	A	120	GLU	-1	-0.852	-0.922	18.417	0.317	0.317	0.000	0.000	0.000	0.000
103	A	121	ARG	1	0.884	0.952	12.772	-0.574	-0.574	0.000	0.000	0.000	0.000
104	A	122	PRO	0	0.022	0.016	17.842	0.038	0.038	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.803	0.884	12.286	-0.502	-0.502	0.000	0.000	0.000	0.000
106	A	124	ARG	1	0.842	0.919	11.159	-0.184	-0.184	0.000	0.000	0.000	0.000
107	A	125	TRP	0	0.014	-0.010	7.791	0.122	0.122	0.000	0.000	0.000	0.000
108	A	126	LYS	1	1.009	1.020	10.743	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	127	SER	0	0.007	-0.002	7.300	-0.068	-0.068	0.000	0.000	0.000	0.000
110	A	128	GLU	-1	-0.783	-0.881	9.687	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	129	ARG	1	0.892	0.943	8.864	-0.197	-0.197	0.000	0.000	0.000	0.000
112	A	145	VAL	0	0.026	0.009	6.428	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	146	LEU	0	-0.068	-0.039	3.545	-0.177	0.202	0.006	-0.063	-0.323	0.000
114	A	147	ARG	1	0.867	0.939	7.334	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	148	HIS	0	-0.024	-0.028	10.909	0.166	0.166	0.000	0.000	0.000	0.000
116	A	149	ASN	0	-0.075	-0.050	12.763	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	150	LEU	0	0.001	0.012	15.624	0.005	0.005	0.000	0.000	0.000	0.000
118	A	151	THR	0	-0.014	-0.022	18.461	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	LEU	0	0.031	0.023	21.990	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	153	ARG	1	0.876	0.937	24.045	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	154	MET	0	0.051	0.017	27.426	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.026	0.008	30.525	0.008	0.008	0.000	0.000	0.000	0.000
123	A	156	HIS	0	-0.077	-0.032	31.990	0.005	0.005	0.000	0.000	0.000	0.000
124	A	157	GLN	0	0.008	0.012	29.410	0.001	0.001	0.000	0.000	0.000	0.000
125	A	158	GLU	-1	-0.897	-0.942	28.627	0.101	0.101	0.000	0.000	0.000	0.000
126	A	159	ASN	0	-0.001	-0.022	26.078	0.020	0.020	0.000	0.000	0.000	0.000
127	A	160	ALA	0	0.033	0.019	24.827	0.003	0.003	0.000	0.000	0.000	0.000
128	A	161	ALA	0	0.001	0.008	21.015	0.007	0.007	0.000	0.000	0.000	0.000
129	A	162	TRP	0	-0.043	-0.035	20.026	0.040	0.040	0.000	0.000	0.000	0.000
130	A	163	LEU	0	-0.019	0.019	17.571	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	164	THR	0	0.016	-0.021	21.484	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	CYS	0	0.003	0.002	24.319	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.021	0.005	26.037	0.001	0.001	0.000	0.000	0.000	0.000
134	A	167	VAL	0	-0.020	-0.012	26.430	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	168	THR	0	0.012	-0.015	29.150	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.748	0.856	32.772	0.011	0.011	0.000	0.000	0.000	0.000
137	A	170	LEU	0	-0.039	0.006	34.669	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	171	VAL	0	0.037	0.004	37.699	0.004	0.004	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.830	0.915	41.438	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.857	-0.919	44.220	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	174	ALA	0	-0.046	-0.039	47.235	0.002	0.002	0.000	0.000	0.000	0.000
142	A	175	GLN	0	-0.037	-0.017	48.675	0.000	0.000	0.000	0.000	0.000	0.000
143	A	176	GLY	0	0.015	0.026	47.126	0.001	0.001	0.000	0.000	0.000	0.000
144	A	177	GLN	0	0.005	0.000	43.758	0.004	0.004	0.000	0.000	0.000	0.000
145	A	178	TRP	0	-0.054	-0.030	38.858	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	179	CYS	0	0.043	0.017	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	180	ARG	1	0.886	0.947	33.254	0.030	0.030	0.000	0.000	0.000	0.000
148	A	181	ASP	-1	-0.783	-0.889	38.202	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	182	PRO	0	-0.021	-0.021	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	183	ARG	1	0.776	0.868	40.358	0.022	0.022	0.000	0.000	0.000	0.000
151	A	184	PHE	0	-0.010	0.011	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	ILE	0	-0.047	-0.024	35.092	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	186	PRO	0	0.020	0.028	29.871	0.004	0.004	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.035	0.004	28.410	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	188	LEU	0	-0.024	0.008	28.925	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	189	LEU	0	-0.012	-0.008	22.850	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	190	THR	0	-0.025	-0.013	27.363	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	191	LEU	0	0.015	0.018	29.750	0.007	0.007	0.000	0.000	0.000	0.000
159	A	192	SER	0	0.028	-0.008	31.185	0.003	0.003	0.000	0.000	0.000	0.000
160	A	193	ALA	0	-0.022	0.013	29.371	0.002	0.002	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.024	-0.006	31.205	0.007	0.007	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.054	0.009	34.300	0.001	0.001	0.000	0.000	0.000	0.000
163	A	196	SER	0	0.032	0.031	37.308	0.000	0.000	0.000	0.000	0.000	0.000
164	A	197	LEU	0	0.050	0.019	36.930	0.001	0.001	0.000	0.000	0.000	0.000
165	A	198	MET	0	-0.002	0.007	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	199	THR	0	-0.030	-0.006	39.538	0.000	0.000	0.000	0.000	0.000	0.000
167	A	200	GLU	-1	-0.775	-0.877	42.736	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	201	LEU	0	-0.033	-0.017	39.456	0.001	0.001	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.017	-0.008	41.639	0.000	0.000	0.000	0.000	0.000	0.000
170	A	203	GLU	-1	-0.937	-0.971	44.671	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.035	-0.011	45.276	0.002	0.002	0.000	0.000	0.000	0.000
172	A	205	LEU	0	-0.009	-0.009	44.558	0.001	0.001	0.000	0.000	0.000	0.000
173	A	206	HIS	0	0.024	0.018	47.659	0.001	0.001	0.000	0.000	0.000	0.000
174	A	207	HIS	0	-0.018	-0.006	50.503	0.002	0.002	0.000	0.000	0.000	0.000
175	A	208	LEU	0	0.008	0.001	48.578	0.001	0.001	0.000	0.000	0.000	0.000
176	A	209	GLN	0	-0.056	-0.036	48.762	0.001	0.001	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.005	0.009	52.977	0.001	0.001	0.000	0.000	0.000	0.000
178	A	211	ARG	1	0.752	0.845	55.596	0.026	0.026	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.904	0.950	52.120	0.041	0.041	0.000	0.000	0.000	0.000
180	A	213	GLN	0	-0.023	-0.014	56.584	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	ARG	1	0.925	0.972	58.532	0.024	0.024	0.000	0.000	0.000	0.000
182	A	215	LEU	0	0.007	0.006	59.633	0.001	0.001	0.000	0.000	0.000	0.000
183	A	216	MET	0	-0.019	0.006	57.283	0.001	0.001	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.069	-0.041	61.397	0.001	0.001	0.000	0.000	0.000	0.000
185	A	218	MET	0	-0.051	-0.021	64.289	0.001	0.001	0.000	0.000	0.000	0.000
186	A	219	ARG	1	0.912	0.979	61.794	0.030	0.030	0.000	0.000	0.000	0.000
187	A	220	ARG	1	0.883	0.885	66.434	0.020	0.020	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.940	-0.987	64.623	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	222	ASN	0	0.032	0.011	66.716	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	223	ASN	0	-0.026	-0.013	68.913	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	ALA	0	0.022	0.004	72.467	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.827	0.919	68.332	0.026	0.026	0.000	0.000	0.000	0.000
193	A	226	LEU	0	0.032	0.031	69.471	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	227	ALA	0	0.005	0.023	68.245	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ASP	-1	-0.913	-0.940	70.307	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	229	PHE	0	-0.056	-0.038	65.957	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	ALA	0	0.024	0.011	69.828	0.001	0.001	0.000	0.000	0.000	0.000
198	A	231	VAL	0	0.035	0.002	69.354	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	232	ALA	0	0.007	0.000	68.147	0.000	0.000	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.755	-0.854	66.367	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	234	VAL	0	0.018	0.019	64.109	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.005	0.014	62.453	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	236	LEU	0	0.004	0.007	61.227	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	PHE	0	0.004	-0.027	60.594	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	238	TRP	0	-0.059	0.002	55.630	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LEU	0	0.034	0.019	56.248	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.013	-0.011	55.864	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	241	ASN	0	-0.034	0.005	53.863	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	242	ALA	0	0.036	0.034	52.208	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.009	-0.012	51.034	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	244	ASN	0	-0.073	-0.074	51.196	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.039	-0.015	49.066	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	246	ALA	0	0.006	0.005	46.645	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.839	-0.891	46.064	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	248	PRO	0	0.033	0.010	46.060	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	249	VAL	0	0.002	0.004	41.405	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	250	LEU	0	0.009	-0.016	41.556	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	251	LYS	1	0.829	0.903	41.977	0.059	0.059	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.840	-0.917	37.449	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.037	-0.021	36.514	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	254	LEU	0	0.002	-0.014	37.084	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	255	ASP	-1	-0.837	-0.875	38.756	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	256	MET	0	-0.046	-0.015	32.301	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	257	PRO	0	-0.007	0.008	34.258	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	258	TYR	0	0.008	-0.019	28.978	0.001	0.001	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.790	0.904	28.789	0.085	0.085	0.000	0.000	0.000	0.000
227	A	260	HIS	0	0.084	0.033	27.197	0.005	0.005	0.000	0.000	0.000	0.000
228	A	261	PRO	0	0.033	0.007	30.223	0.003	0.003	0.000	0.000	0.000	0.000
229	A	262	GLU	-1	-0.763	-0.877	30.640	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	263	LEU	0	-0.076	-0.039	31.707	0.004	0.004	0.000	0.000	0.000	0.000
231	A	264	LEU	0	0.032	0.018	35.291	0.003	0.003	0.000	0.000	0.000	0.000
232	A	265	TYR	0	-0.005	-0.028	37.055	0.003	0.003	0.000	0.000	0.000	0.000
233	A	266	ARG	1	0.940	0.980	34.121	0.068	0.068	0.000	0.000	0.000	0.000
234	A	267	GLU	-1	-0.770	-0.853	39.569	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	268	LEU	0	-0.008	0.000	41.033	0.003	0.003	0.000	0.000	0.000	0.000
236	A	269	ALA	0	0.013	-0.006	42.449	0.003	0.003	0.000	0.000	0.000	0.000
237	A	270	ARG	1	0.781	0.861	41.624	0.053	0.053	0.000	0.000	0.000	0.000
238	A	271	LEU	0	-0.022	-0.005	45.562	0.002	0.002	0.000	0.000	0.000	0.000
239	A	272	ALA	0	0.013	-0.004	47.229	0.002	0.002	0.000	0.000	0.000	0.000
240	A	273	GLY	0	0.032	0.012	48.066	0.002	0.002	0.000	0.000	0.000	0.000
241	A	274	SER	0	-0.023	-0.014	49.711	0.002	0.002	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.010	-0.015	51.258	0.001	0.001	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.036	0.003	50.939	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.022	-0.005	54.234	0.001	0.001	0.000	0.000	0.000	0.000
245	A	278	PHE	0	-0.026	-0.022	56.611	0.001	0.001	0.000	0.000	0.000	0.000
246	A	279	SER	0	-0.013	0.008	57.626	0.001	0.001	0.000	0.000	0.000	0.000
247	A	280	LEU	0	0.020	0.014	58.935	0.000	0.000	0.000	0.000	0.000	0.000
248	A	281	GLU	-1	-0.974	-1.005	59.828	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	282	HIS	0	-0.029	-0.009	55.039	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ASN	0	-0.027	-0.002	53.658	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	284	VAL	0	0.031	-0.010	49.147	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	285	ASP	-1	-0.894	-0.958	49.057	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	286	ALA	0	-0.035	-0.004	48.848	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	VAL	0	-0.027	-0.016	44.602	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	PRO	0	0.015	0.023	42.787	0.001	0.001	0.000	0.000	0.000	0.000
256	A	289	ALA	0	0.028	0.028	40.617	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.038	-0.045	32.083	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	HIS	0	0.004	-0.005	35.632	0.002	0.002	0.000	0.000	0.000	0.000
259	A	292	HIS	0	-0.008	0.012	27.855	0.002	0.002	0.000	0.000	0.000	0.000
260	A	293	GLU	-1	-0.841	-0.945	29.995	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	294	THR	0	-0.047	-0.020	32.335	0.003	0.003	0.000	0.000	0.000	0.000
262	A	295	PRO	0	0.060	0.023	33.513	0.001	0.001	0.000	0.000	0.000	0.000
263	A	296	GLU	-1	-0.746	-0.850	36.588	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	297	ASN	0	-0.042	-0.024	39.521	0.001	0.001	0.000	0.000	0.000	0.000
265	A	298	VAL	0	-0.022	0.010	37.407	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.016	-0.005	35.702	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	300	PRO	0	0.051	0.033	40.370	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	PRO	0	-0.010	-0.009	43.097	0.000	0.000	0.000	0.000	0.000	0.000
269	A	302	LEU	0	0.025	0.022	42.025	0.001	0.001	0.000	0.000	0.000	0.000
270	A	303	LEU	0	0.043	0.018	41.966	0.000	0.000	0.000	0.000	0.000	0.000
271	A	304	SER	0	-0.010	0.014	46.075	0.001	0.001	0.000	0.000	0.000	0.000
272	A	305	LEU	0	-0.038	-0.018	48.480	0.000	0.000	0.000	0.000	0.000	0.000
273	A	306	LEU	0	0.030	0.015	45.972	0.001	0.001	0.000	0.000	0.000	0.000
274	A	307	ASN	0	0.031	0.014	48.676	0.000	0.000	0.000	0.000	0.000	0.000
275	A	308	ARG	1	0.907	0.946	50.589	0.019	0.019	0.000	0.000	0.000	0.000
276	A	309	LEU	0	0.012	0.000	51.754	0.001	0.001	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.035	-0.004	51.218	0.000	0.000	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.848	-0.899	55.299	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	312	ALA	0	-0.010	0.006	57.958	0.001	0.001	0.000	0.000	0.000	0.000
280	A	313	SER	0	-0.025	-0.010	59.033	0.000	0.000	0.000	0.000	0.000	0.000
281	A	314	LEU	0	0.010	-0.016	61.048	0.000	0.000	0.000	0.000	0.000	0.000
282	A	315	PRO	0	-0.032	-0.017	64.944	0.000	0.000	0.000	0.000	0.000	0.000
283	A	316	SER	0	-0.005	-0.002	67.095	0.000	0.000	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.967	0.972	67.972	0.019	0.019	0.000	0.000	0.000	0.000
285	A	318	VAL	0	-0.027	-0.007	71.767	0.000	0.000	0.000	0.000	0.000	0.000
286	A	319	VAL	0	0.068	0.041	74.068	0.001	0.001	0.000	0.000	0.000	0.000
287	A	320	PHE	0	-0.053	-0.015	76.579	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)