FMO DATABASE

FMODB ID: MNLLZ

Calculation Name: 2V6B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V6B

Chain ID: A

ChEMBL ID:

UniProt ID: P50933

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	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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3431245.29913
FMO2-HF: Nuclear repulsion	3329724.527871
FMO2-HF: Total energy	-101520.771259
FMO2-MP2: Total energy	-101819.453672

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:22:MET)

Summations of interaction energy for fragment #1(A:22:MET)

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.
-23.301	-13.478	14.793	-8.275	-16.338	-0.052

Interaction energy analysis for fragmet #1(A:22:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.005

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	24	VAL	0	0.000	-0.004	3.798	-0.150	2.285	-0.032	-1.198	-1.205	0.003
4	A	25	GLY	0	0.061	0.042	6.356	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	26	VAL	0	-0.054	-0.017	10.106	0.204	0.204	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.031	0.010	12.980	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	28	GLY	0	-0.023	-0.018	16.426	0.067	0.067	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.017	-0.020	16.944	0.003	0.003	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.017	0.013	19.181	0.025	0.025	0.000	0.000	0.000	0.000
10	A	31	PHE	0	0.043	0.005	20.086	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	32	VAL	0	0.009	0.007	17.759	0.022	0.022	0.000	0.000	0.000	0.000
12	A	33	GLY	0	0.040	0.031	15.941	0.030	0.030	0.000	0.000	0.000	0.000
13	A	34	SER	0	0.041	0.001	14.958	0.010	0.010	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.069	-0.047	16.321	0.033	0.033	0.000	0.000	0.000	0.000
15	A	36	ALA	0	-0.012	-0.010	13.015	0.081	0.081	0.000	0.000	0.000	0.000
16	A	37	ALA	0	-0.002	0.008	11.238	0.112	0.112	0.000	0.000	0.000	0.000
17	A	38	PHE	0	0.055	0.026	11.710	0.079	0.079	0.000	0.000	0.000	0.000
18	A	39	ALA	0	-0.028	-0.012	13.263	0.081	0.081	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.024	-0.021	6.781	0.240	0.240	0.000	0.000	0.000	0.000
20	A	41	VAL	0	-0.002	0.008	8.687	0.331	0.331	0.000	0.000	0.000	0.000
21	A	42	LEU	0	-0.020	0.000	10.293	0.107	0.107	0.000	0.000	0.000	0.000
22	A	43	ARG	1	0.747	0.837	10.137	-1.356	-1.356	0.000	0.000	0.000	0.000
23	A	44	GLY	0	0.029	0.017	7.996	0.323	0.323	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.080	-0.068	5.826	0.751	0.867	-0.001	-0.011	-0.104	0.000
25	A	46	CYS	0	-0.055	-0.034	2.323	2.979	5.303	1.537	-1.392	-2.468	-0.006
26	A	47	SER	0	0.051	0.039	2.102	-4.687	-4.691	4.214	-1.433	-2.776	-0.021
27	A	48	GLU	-1	-0.817	-0.892	3.724	-2.047	-1.564	0.000	-0.091	-0.391	0.000
28	A	49	LEU	0	-0.008	-0.009	5.560	-0.365	-0.365	0.000	0.000	0.000	0.000
29	A	50	VAL	0	0.009	0.012	8.607	0.261	0.261	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.025	-0.010	11.480	0.104	0.104	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.030	0.007	14.469	0.009	0.009	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.766	-0.891	16.934	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.853	0.919	20.416	0.261	0.261	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.923	-0.961	23.867	-0.186	-0.186	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.928	-0.980	22.101	-0.364	-0.364	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.883	-0.932	22.759	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	58	ARG	1	0.820	0.917	22.173	0.142	0.142	0.000	0.000	0.000	0.000
38	A	59	ALA	0	-0.048	-0.036	18.746	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	60	GLN	0	0.010	-0.005	18.767	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.024	0.024	20.002	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.772	-0.868	18.581	-0.170	-0.170	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.007	0.012	15.622	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.838	-0.943	16.157	-0.300	-0.300	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-1.041	-0.999	18.633	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	66	ILE	0	0.009	-0.033	13.440	0.047	0.047	0.000	0.000	0.000	0.000
46	A	67	ALA	0	-0.059	-0.007	14.269	0.018	0.018	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.073	-0.042	14.666	0.013	0.013	0.000	0.000	0.000	0.000
48	A	69	ALA	0	-0.102	-0.027	15.211	0.048	0.048	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.023	0.002	11.850	0.102	0.102	0.000	0.000	0.000	0.000
50	A	71	PRO	0	-0.022	0.007	11.502	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.023	-0.017	12.707	0.000	0.000	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.043	-0.025	13.227	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	74	HIS	0	-0.067	-0.018	8.190	0.407	0.407	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.039	0.045	9.311	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.053	-0.053	6.555	0.078	0.078	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.819	0.913	7.427	1.887	1.887	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.013	-0.008	8.774	-0.405	-0.405	0.000	0.000	0.000	0.000
58	A	79	TRP	0	-0.096	-0.056	8.330	0.017	0.017	0.000	0.000	0.000	0.000
59	A	80	HIS	0	0.064	0.047	13.862	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.035	0.015	16.290	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.068	0.031	17.443	0.051	0.051	0.000	0.000	0.000	0.000
62	A	85	HIS	0	0.028	-0.006	16.391	-0.116	-0.116	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.001	0.002	15.507	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.876	-0.938	13.458	-1.083	-1.083	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.036	-0.015	11.192	-0.247	-0.247	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.002	0.010	10.164	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.868	-0.936	7.304	-1.876	-1.876	0.000	0.000	0.000	0.000
68	A	91	ALA	0	-0.042	-0.010	6.067	-0.801	-0.801	0.000	0.000	0.000	0.000
69	A	92	GLN	0	-0.017	-0.015	2.513	-3.317	-1.875	1.454	-1.275	-1.621	-0.014
70	A	93	VAL	0	-0.044	-0.018	5.974	0.679	0.679	0.000	0.000	0.000	0.000
71	A	94	VAL	0	0.047	0.020	8.014	-0.315	-0.315	0.000	0.000	0.000	0.000
72	A	95	ILE	0	-0.033	-0.011	9.746	0.177	0.177	0.000	0.000	0.000	0.000
73	A	96	LEU	0	0.006	0.005	12.822	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	97	THR	0	-0.038	-0.021	16.056	0.072	0.072	0.000	0.000	0.000	0.000
75	A	98	ALA	0	0.000	0.010	18.635	0.032	0.032	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.010	-0.006	28.106	0.002	0.002	0.000	0.000	0.000	0.000
77	A	113	LEU	0	0.042	0.019	29.139	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.911	-0.954	30.131	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.987	0.986	30.251	0.078	0.078	0.000	0.000	0.000	0.000
80	A	116	ASN	0	-0.001	-0.016	26.181	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.040	0.018	26.287	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.855	-0.912	27.764	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.044	-0.012	24.019	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	120	PHE	0	0.009	-0.004	21.162	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.897	0.914	23.881	0.086	0.086	0.000	0.000	0.000	0.000
86	A	122	GLU	-1	-0.933	-0.949	25.009	-0.258	-0.258	0.000	0.000	0.000	0.000
87	A	123	LEU	0	-0.012	-0.019	20.552	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	124	VAL	0	0.011	0.019	19.402	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	125	PRO	0	0.043	0.027	19.453	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	126	GLN	0	-0.050	-0.022	20.266	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	127	ILE	0	-0.019	-0.023	14.445	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.003	-0.004	15.625	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	129	ARG	1	0.830	0.920	17.122	0.408	0.408	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.040	-0.009	14.660	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	131	ALA	0	-0.023	-0.015	10.838	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.015	0.015	12.737	0.057	0.057	0.000	0.000	0.000	0.000
97	A	132	ASP	-1	-0.878	-0.940	10.517	-0.590	-0.590	0.000	0.000	0.000	0.000
98	A	133	ALA	0	-0.069	-0.016	9.260	0.034	0.034	0.000	0.000	0.000	0.000
99	A	134	VAL	0	-0.037	-0.022	9.693	0.160	0.160	0.000	0.000	0.000	0.000
100	A	135	LEU	0	0.028	0.010	11.333	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	136	LEU	0	-0.041	-0.023	11.873	0.098	0.098	0.000	0.000	0.000	0.000
102	A	137	VAL	0	0.009	0.003	14.182	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	138	THR	0	-0.020	-0.035	16.045	0.053	0.053	0.000	0.000	0.000	0.000
104	A	139	SER	0	-0.015	0.008	18.998	0.023	0.023	0.000	0.000	0.000	0.000
105	A	140	ASN	0	-0.009	0.022	22.149	0.002	0.002	0.000	0.000	0.000	0.000
106	A	141	PRO	0	0.041	-0.019	25.503	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	142	VAL	0	0.067	0.033	20.636	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	143	ASP	-1	-0.801	-0.849	23.205	0.046	0.046	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.085	0.036	25.236	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.037	-0.007	23.643	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.006	-0.022	20.341	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.788	-0.896	22.496	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.063	-0.023	25.316	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	149	ALA	0	0.005	0.001	20.236	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	150	THR	0	-0.019	-0.028	21.680	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.080	-0.034	22.667	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	152	LEU	0	-0.078	-0.038	23.143	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	153	ALA	0	-0.010	0.007	18.875	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	154	PRO	0	0.002	0.016	20.107	0.009	0.009	0.000	0.000	0.000	0.000
120	A	155	GLY	0	-0.050	-0.032	20.165	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.036	0.006	13.489	0.006	0.006	0.000	0.000	0.000	0.000
122	A	159	PRO	0	-0.044	-0.013	13.442	0.047	0.047	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.026	0.022	15.347	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.039	-0.018	13.441	0.052	0.052	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.058	0.040	16.937	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.016	-0.031	17.121	0.027	0.027	0.000	0.000	0.000	0.000
127	A	164	GLY	0	-0.018	-0.008	18.228	0.034	0.034	0.000	0.000	0.000	0.000
128	A	165	THR	0	0.055	0.014	21.830	0.007	0.007	0.000	0.000	0.000	0.000
129	A	166	VAL	0	-0.052	-0.010	16.873	0.031	0.031	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.049	-0.036	20.268	0.031	0.031	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.740	-0.874	21.302	0.165	0.165	0.000	0.000	0.000	0.000
132	A	169	SER	0	0.057	-0.001	22.561	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	170	ALA	0	-0.100	-0.047	20.642	0.014	0.014	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.842	0.916	22.719	-0.151	-0.151	0.000	0.000	0.000	0.000
135	A	172	PHE	0	0.053	0.030	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.810	0.902	20.535	-0.350	-0.350	0.000	0.000	0.000	0.000
137	A	174	HIS	0	-0.009	0.007	24.637	0.015	0.015	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.006	-0.013	26.289	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	176	MET	0	-0.025	0.000	28.747	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	177	ALA	0	0.006	0.013	27.029	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	178	GLN	0	-0.018	-0.013	29.088	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	179	HIS	0	-0.045	-0.029	30.900	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	180	ALA	0	0.004	0.000	31.447	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.008	0.012	32.538	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.061	-0.033	28.409	0.004	0.004	0.000	0.000	0.000	0.000
146	A	183	ASP	-1	-0.797	-0.887	22.753	0.378	0.378	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.044	0.014	23.414	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	185	THR	0	-0.133	-0.096	19.249	0.000	0.000	0.000	0.000	0.000	0.000
149	A	186	HIS	0	-0.008	0.003	21.905	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.026	0.036	24.762	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	188	HIS	0	-0.009	-0.003	23.985	0.039	0.039	0.000	0.000	0.000	0.000
152	A	189	GLY	0	0.036	0.008	25.147	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.044	-0.032	22.558	0.024	0.024	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.027	0.019	25.923	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	192	LEU	0	-0.037	-0.005	26.156	0.010	0.010	0.000	0.000	0.000	0.000
156	A	193	GLY	0	0.009	-0.002	27.817	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	194	GLU	-1	-0.793	-0.872	27.390	0.035	0.035	0.000	0.000	0.000	0.000
158	A	195	HIS	0	-0.090	-0.039	24.646	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	196	GLY	0	0.010	0.001	27.148	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.917	-0.964	30.033	0.054	0.054	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.083	-0.064	32.829	0.004	0.004	0.000	0.000	0.000	0.000
162	A	199	GLU	-1	-0.855	-0.903	28.247	0.115	0.115	0.000	0.000	0.000	0.000
163	A	200	VAL	0	-0.017	-0.024	31.020	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	201	LEU	0	0.006	0.016	30.468	0.013	0.013	0.000	0.000	0.000	0.000
165	A	202	ALA	0	0.000	0.017	30.030	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	203	TRP	0	-0.022	-0.047	31.920	0.014	0.014	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.089	-0.054	34.115	0.004	0.004	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.061	-0.035	30.166	0.004	0.004	0.000	0.000	0.000	0.000
169	A	206	ALA	0	-0.007	-0.001	29.936	0.014	0.014	0.000	0.000	0.000	0.000
170	A	207	MET	0	-0.025	-0.020	28.527	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	208	VAL	0	-0.004	-0.011	28.771	0.016	0.016	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.001	-0.005	28.398	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	209	GLY	0	-0.035	-0.008	28.797	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	209	MET	0	-0.024	0.000	29.917	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	209	PRO	0	0.065	0.035	32.253	0.011	0.011	0.000	0.000	0.000	0.000
176	A	210	VAL	0	0.021	0.019	32.703	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	210	ALA	0	-0.024	-0.020	34.313	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	211	ASP	-1	-0.828	-0.929	37.091	0.113	0.113	0.000	0.000	0.000	0.000
179	A	212	PHE	0	-0.034	-0.019	33.066	0.000	0.000	0.000	0.000	0.000	0.000
180	A	213	MET	0	-0.037	-0.013	36.181	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.012	0.019	38.357	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	215	ALA	0	-0.046	-0.020	38.514	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	216	GLN	0	-0.025	-0.010	35.763	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.079	-0.030	39.493	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.030	-0.018	36.833	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	219	PRO	0	-0.018	-0.012	40.758	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	220	TRP	0	0.091	0.025	34.666	0.005	0.005	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.032	-0.011	41.038	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.811	-0.895	41.906	0.082	0.082	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.002	0.002	41.913	0.003	0.003	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.011	0.009	37.714	0.002	0.002	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.839	0.913	36.932	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.028	0.027	36.860	0.004	0.004	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.796	0.889	36.880	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	228	ILE	0	0.013	-0.004	32.028	0.003	0.003	0.000	0.000	0.000	0.000
196	A	229	ASP	-1	-0.811	-0.906	33.041	0.109	0.109	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.801	-0.873	33.306	0.093	0.093	0.000	0.000	0.000	0.000
198	A	231	GLY	0	0.013	0.004	32.313	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.067	-0.064	28.392	0.014	0.014	0.000	0.000	0.000	0.000
200	A	233	ARG	1	0.796	0.907	28.550	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	234	ASN	0	-0.048	-0.015	28.646	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	246	THR	0	0.022	0.018	25.717	0.002	0.002	0.000	0.000	0.000	0.000
203	A	247	TYR	0	0.028	-0.026	21.041	0.001	0.001	0.000	0.000	0.000	0.000
204	A	248	TYR	0	0.064	0.034	19.985	0.014	0.014	0.000	0.000	0.000	0.000
205	A	249	GLY	0	0.010	0.012	19.021	0.043	0.043	0.000	0.000	0.000	0.000
206	A	250	ILE	0	0.047	0.020	18.475	0.049	0.049	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.079	0.048	16.124	0.017	0.017	0.000	0.000	0.000	0.000
208	A	252	ALA	0	0.014	-0.006	14.453	0.069	0.069	0.000	0.000	0.000	0.000
209	A	253	ALA	0	-0.062	-0.040	14.205	0.131	0.131	0.000	0.000	0.000	0.000
210	A	254	LEU	0	0.063	0.024	13.078	0.076	0.076	0.000	0.000	0.000	0.000
211	A	255	ALA	0	0.034	0.030	10.097	0.065	0.065	0.000	0.000	0.000	0.000
212	A	256	ARG	1	0.933	0.979	9.530	-0.234	-0.234	0.000	0.000	0.000	0.000
213	A	257	ILE	0	-0.021	-0.013	10.951	0.151	0.151	0.000	0.000	0.000	0.000
214	A	258	THR	0	0.044	0.007	5.900	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.793	-0.835	6.023	2.452	2.452	0.000	0.000	0.000	0.000
216	A	260	ALA	0	-0.079	-0.031	6.450	0.342	0.342	0.000	0.000	0.000	0.000
217	A	261	VAL	0	0.019	0.012	7.242	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	262	LEU	0	-0.021	-0.020	2.217	-1.886	-1.959	5.291	-1.281	-3.937	0.000
219	A	263	ARG	1	0.857	0.918	2.284	-13.381	-10.362	2.329	-1.581	-3.766	-0.014
220	A	264	ASP	-1	-0.809	-0.858	4.125	-0.097	-0.016	0.001	-0.013	-0.070	0.000
221	A	265	ARG	1	0.956	0.968	7.241	-1.329	-1.329	0.000	0.000	0.000	0.000
222	A	266	ARG	1	0.793	0.883	9.457	-0.411	-0.411	0.000	0.000	0.000	0.000
223	A	267	ALA	0	-0.023	0.000	12.306	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	268	VAL	0	0.031	0.015	14.033	-0.046	-0.046	0.000	0.000	0.000	0.000
225	A	269	LEU	0	-0.028	-0.016	13.692	0.032	0.032	0.000	0.000	0.000	0.000
226	A	270	THR	0	0.029	0.028	18.177	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	271	VAL	0	0.002	0.004	16.295	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	272	SER	0	0.008	-0.052	19.761	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	273	ALA	0	0.039	0.007	20.496	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	274	PRO	0	0.079	0.050	22.410	0.010	0.010	0.000	0.000	0.000	0.000
231	A	275	THR	0	-0.026	-0.018	25.529	0.015	0.015	0.000	0.000	0.000	0.000
232	A	276	PRO	0	0.020	0.001	27.549	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	277	GLU	-1	-0.897	-0.941	30.524	0.059	0.059	0.000	0.000	0.000	0.000
234	A	278	TYR	0	0.011	-0.017	30.602	0.003	0.003	0.000	0.000	0.000	0.000
235	A	283	GLY	0	-0.059	-0.019	32.164	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	285	VAL	0	0.016	0.025	29.992	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	286	SER	0	-0.016	0.004	24.107	0.008	0.008	0.000	0.000	0.000	0.000
238	A	287	LEU	0	-0.010	0.006	25.546	0.002	0.002	0.000	0.000	0.000	0.000
239	A	288	SER	0	0.019	0.041	23.650	0.011	0.011	0.000	0.000	0.000	0.000
240	A	289	LEU	0	-0.001	0.001	23.767	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	290	PRO	0	-0.014	0.002	21.697	0.017	0.017	0.000	0.000	0.000	0.000
242	A	291	ARG	1	0.838	0.898	18.652	-0.129	-0.129	0.000	0.000	0.000	0.000
243	A	292	VAL	0	-0.021	0.006	15.196	0.051	0.051	0.000	0.000	0.000	0.000
244	A	293	VAL	0	-0.017	-0.009	11.754	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	294	GLY	0	0.013	-0.009	10.026	0.122	0.122	0.000	0.000	0.000	0.000
246	A	295	ARG	1	0.900	0.946	6.367	0.484	0.484	0.000	0.000	0.000	0.000
247	A	296	GLN	0	-0.018	-0.012	8.751	-0.153	-0.153	0.000	0.000	0.000	0.000
248	A	297	GLY	0	0.044	0.040	11.680	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	298	VAL	0	-0.007	-0.006	13.592	0.073	0.073	0.000	0.000	0.000	0.000
250	A	299	LEU	0	-0.023	-0.010	12.992	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	301	SER	0	-0.016	-0.015	17.143	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	302	THR	0	0.013	0.003	20.034	0.017	0.017	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.027	-0.003	21.327	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	304	HIS	0	-0.012	-0.020	24.663	0.008	0.008	0.000	0.000	0.000	0.000
255	A	305	PRO	0	0.003	0.016	27.350	0.001	0.001	0.000	0.000	0.000	0.000
256	A	306	LYS	1	0.904	0.937	29.472	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	307	LEU	0	0.028	0.029	31.484	0.005	0.005	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.037	-0.060	34.909	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	309	GLY	0	0.016	0.009	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.794	-0.896	40.386	0.058	0.058	0.000	0.000	0.000	0.000
261	A	311	GLU	-1	-0.753	-0.826	34.858	0.104	0.104	0.000	0.000	0.000	0.000
262	A	312	GLN	0	-0.005	-0.025	34.426	0.007	0.007	0.000	0.000	0.000	0.000
263	A	313	GLN	0	-0.027	-0.002	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	314	LYS	1	0.858	0.913	36.534	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	315	LEU	0	0.005	0.019	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	316	GLU	-1	-0.861	-0.933	34.608	0.042	0.042	0.000	0.000	0.000	0.000
267	A	317	GLN	0	-0.073	-0.031	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	318	SER	0	-0.014	-0.015	32.850	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	319	ALA	0	0.031	0.007	32.988	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	320	GLY	0	-0.031	-0.039	34.047	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	321	VAL	0	-0.070	-0.022	35.625	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	322	LEU	0	0.068	0.047	29.851	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	323	ARG	1	0.787	0.909	33.493	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	324	GLY	0	-0.057	-0.016	33.726	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:MET)