FMO DATABASE

FMODB ID: 98RR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3430551.519739
FMO2-HF: Nuclear repulsion	3329032.550197
FMO2-HF: Total energy	-101518.969541
FMO2-MP2: Total energy	-101817.7719

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.
-12.533	-4.696	15.481	-7.721	-15.597	-0.064

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 : -0.085 / q_NPA : -0.043

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	-0.489	1.348	-0.030	-0.823	-0.984	-0.001
4	A	25	GLY	0	0.050	0.035	6.394	0.093	0.093	0.000	0.000	0.000	0.000
5	A	26	VAL	0	-0.040	-0.010	10.146	0.064	0.064	0.000	0.000	0.000	0.000
6	A	27	VAL	0	0.030	0.009	13.032	0.005	0.005	0.000	0.000	0.000	0.000
7	A	28	GLY	0	-0.036	-0.028	16.455	0.021	0.021	0.000	0.000	0.000	0.000
8	A	29	THR	0	-0.017	-0.003	17.114	0.004	0.004	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.025	0.019	19.282	0.010	0.010	0.000	0.000	0.000	0.000
10	A	31	PHE	0	0.049	0.009	20.199	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	32	VAL	0	0.014	0.018	17.789	0.009	0.009	0.000	0.000	0.000	0.000
12	A	33	GLY	0	0.024	0.021	16.019	0.010	0.010	0.000	0.000	0.000	0.000
13	A	34	SER	0	0.059	0.032	15.076	0.000	0.000	0.000	0.000	0.000	0.000
14	A	35	THR	0	-0.041	-0.043	16.403	0.015	0.015	0.000	0.000	0.000	0.000
15	A	36	ALA	0	-0.011	-0.012	13.078	0.038	0.038	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.004	0.008	11.392	0.056	0.056	0.000	0.000	0.000	0.000
17	A	38	PHE	0	0.050	0.027	11.602	0.036	0.036	0.000	0.000	0.000	0.000
18	A	39	ALA	0	-0.015	-0.009	13.345	0.040	0.040	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.030	-0.025	6.910	0.140	0.140	0.000	0.000	0.000	0.000
20	A	41	VAL	0	0.007	0.012	8.580	0.198	0.198	0.000	0.000	0.000	0.000
21	A	42	LEU	0	-0.018	-0.008	10.197	0.053	0.053	0.000	0.000	0.000	0.000
22	A	43	ARG	1	0.741	0.855	9.803	-0.669	-0.669	0.000	0.000	0.000	0.000
23	A	44	GLY	0	0.018	0.011	7.981	0.178	0.178	0.000	0.000	0.000	0.000
24	A	45	SER	0	-0.118	-0.091	5.653	0.406	0.545	-0.001	-0.014	-0.124	0.000
25	A	46	CYS	0	-0.047	-0.024	2.240	1.738	3.955	2.090	-1.574	-2.733	-0.009
26	A	47	SER	0	0.063	0.052	2.029	-4.045	-5.030	5.201	-1.335	-2.882	-0.021
27	A	48	GLU	-1	-0.954	-0.968	3.783	1.277	1.764	0.000	-0.096	-0.391	0.000
28	A	49	LEU	0	-0.010	-0.012	5.594	-0.504	-0.504	0.000	0.000	0.000	0.000
29	A	50	VAL	0	0.009	0.013	8.512	0.178	0.178	0.000	0.000	0.000	0.000
30	A	51	LEU	0	-0.024	-0.012	11.480	0.012	0.012	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.029	0.009	14.444	0.019	0.019	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.798	-0.933	16.934	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.853	0.920	20.480	0.077	0.077	0.000	0.000	0.000	0.000
34	A	55	ASP	-1	-0.898	-0.944	23.908	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	56	GLU	-1	-0.939	-0.988	22.127	-0.079	-0.079	0.000	0.000	0.000	0.000
36	A	57	ASP	-1	-0.872	-0.920	22.799	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	58	ARG	1	0.875	0.949	22.765	0.039	0.039	0.000	0.000	0.000	0.000
38	A	59	ALA	0	-0.048	-0.039	18.822	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	60	GLN	0	0.029	0.020	18.731	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.038	0.029	20.036	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.860	-0.936	18.304	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	63	ALA	0	-0.022	0.003	15.530	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.874	-0.974	16.145	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	65	ASP	-1	-1.024	-0.992	18.661	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	ILE	0	-0.006	-0.037	13.297	0.015	0.015	0.000	0.000	0.000	0.000
46	A	67	ALA	0	-0.070	-0.013	14.311	0.001	0.001	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.067	-0.040	14.682	0.001	0.001	0.000	0.000	0.000	0.000
48	A	69	ALA	0	-0.100	-0.023	15.005	0.019	0.019	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.018	-0.001	11.772	0.047	0.047	0.000	0.000	0.000	0.000
50	A	71	PRO	0	-0.022	0.007	11.494	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.025	-0.014	12.765	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.043	-0.029	13.333	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	74	HIS	0	-0.061	-0.014	7.582	0.221	0.221	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.034	0.042	9.361	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.042	-0.054	6.586	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	77	ARG	1	0.910	0.968	7.440	0.399	0.399	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.018	-0.003	8.802	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	79	TRP	0	-0.082	-0.043	8.517	0.034	0.034	0.000	0.000	0.000	0.000
59	A	80	HIS	0	0.086	0.059	13.902	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.025	0.008	16.328	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	GLY	0	0.071	0.033	17.516	0.003	0.003	0.000	0.000	0.000	0.000
62	A	85	HIS	0	0.025	-0.010	16.391	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	86	SER	0	0.003	0.004	15.483	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	87	GLU	-1	-0.895	-0.959	13.806	-0.128	-0.128	0.000	0.000	0.000	0.000
65	A	88	LEU	0	-0.043	-0.018	11.166	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.003	0.007	10.140	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.874	-0.942	7.314	0.144	0.144	0.000	0.000	0.000	0.000
68	A	91	ALA	0	-0.050	-0.008	6.047	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	92	GLN	0	0.009	-0.004	2.545	-2.667	-1.304	1.370	-1.185	-1.548	-0.013
70	A	93	VAL	0	-0.039	-0.023	5.960	0.281	0.281	0.000	0.000	0.000	0.000
71	A	94	VAL	0	0.050	0.022	7.911	-0.124	-0.124	0.000	0.000	0.000	0.000
72	A	95	ILE	0	-0.026	-0.008	9.906	0.077	0.077	0.000	0.000	0.000	0.000
73	A	96	LEU	0	0.013	0.001	12.813	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	97	THR	0	-0.044	-0.017	16.096	0.026	0.026	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.018	-0.001	18.660	0.014	0.014	0.000	0.000	0.000	0.000
76	A	112	LEU	0	0.007	-0.006	28.327	0.001	0.001	0.000	0.000	0.000	0.000
77	A	113	LEU	0	0.046	0.021	28.915	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	114	GLU	-1	-0.914	-0.954	30.091	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	115	LYS	1	0.999	0.986	30.464	0.022	0.022	0.000	0.000	0.000	0.000
80	A	116	ASN	0	-0.029	-0.020	26.124	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.047	0.015	26.250	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	ASP	-1	-0.867	-0.926	27.706	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	119	ILE	0	-0.022	-0.002	23.933	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	120	PHE	0	-0.008	-0.012	21.282	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.909	0.931	23.860	0.030	0.030	0.000	0.000	0.000	0.000
86	A	122	GLU	-1	-0.940	-0.946	25.295	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	123	LEU	0	-0.030	-0.035	20.494	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	124	VAL	0	0.011	0.030	19.416	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	125	PRO	0	0.039	0.022	19.433	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	126	GLN	0	-0.012	-0.007	20.157	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	127	ILE	0	-0.014	-0.018	14.455	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.001	0.000	15.604	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	129	ARG	1	0.836	0.923	17.102	0.089	0.089	0.000	0.000	0.000	0.000
94	A	130	ALA	0	-0.036	-0.006	14.595	0.008	0.008	0.000	0.000	0.000	0.000
95	A	131	ALA	0	-0.034	-0.019	10.888	0.004	0.004	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.013	0.005	12.716	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	132	ASP	-1	-0.867	-0.930	10.466	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	133	ALA	0	-0.103	-0.033	9.250	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	134	VAL	0	-0.032	-0.024	9.687	0.062	0.062	0.000	0.000	0.000	0.000
100	A	135	LEU	0	0.029	0.008	11.212	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	136	LEU	0	-0.038	-0.020	11.907	0.035	0.035	0.000	0.000	0.000	0.000
102	A	137	VAL	0	0.011	0.004	14.109	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	138	THR	0	-0.018	-0.030	16.174	0.020	0.020	0.000	0.000	0.000	0.000
104	A	139	SER	0	-0.005	0.006	18.985	0.011	0.011	0.000	0.000	0.000	0.000
105	A	140	ASN	0	-0.012	0.020	22.146	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	141	PRO	0	0.043	-0.018	25.494	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	142	VAL	0	0.081	0.043	20.570	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	143	ASP	-1	-0.795	-0.846	23.138	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.089	0.032	25.147	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	145	LEU	0	-0.030	-0.009	23.439	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	146	THR	0	-0.031	-0.046	20.361	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.796	-0.892	22.402	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.068	-0.017	25.094	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	149	ALA	0	0.003	-0.006	20.133	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	150	THR	0	-0.022	-0.037	21.605	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.087	-0.039	22.542	0.001	0.001	0.000	0.000	0.000	0.000
117	A	152	LEU	0	-0.088	-0.048	22.993	0.000	0.000	0.000	0.000	0.000	0.000
118	A	153	ALA	0	-0.009	0.007	18.868	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	154	PRO	0	0.002	0.014	20.094	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	155	GLY	0	-0.053	-0.031	20.155	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	156	GLN	0	0.020	-0.001	13.458	0.012	0.012	0.000	0.000	0.000	0.000
122	A	159	PRO	0	-0.051	-0.014	13.374	0.017	0.017	0.000	0.000	0.000	0.000
123	A	160	VAL	0	0.035	0.026	15.250	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	161	ILE	0	-0.047	-0.023	13.512	0.016	0.016	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.058	0.039	16.845	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.015	-0.030	17.093	0.006	0.006	0.000	0.000	0.000	0.000
127	A	164	GLY	0	-0.015	-0.008	18.189	0.013	0.013	0.000	0.000	0.000	0.000
128	A	165	THR	0	0.055	0.014	21.783	0.004	0.004	0.000	0.000	0.000	0.000
129	A	166	VAL	0	-0.053	-0.010	16.866	0.013	0.013	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.048	-0.040	20.247	0.014	0.014	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.751	-0.892	21.324	0.049	0.049	0.000	0.000	0.000	0.000
132	A	169	SER	0	0.046	0.006	22.187	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	170	ALA	0	-0.090	-0.041	20.488	0.005	0.005	0.000	0.000	0.000	0.000
134	A	171	ARG	1	0.877	0.958	22.453	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	172	PHE	0	0.066	0.034	25.687	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	173	ARG	1	0.837	0.919	19.532	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	174	HIS	0	0.005	0.009	24.282	0.004	0.004	0.000	0.000	0.000	0.000
138	A	175	LEU	0	0.001	-0.007	25.923	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	176	MET	0	-0.034	-0.006	28.308	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	177	ALA	0	0.013	0.016	26.674	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	178	GLN	0	-0.036	-0.020	28.739	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	179	HIS	0	-0.041	-0.030	30.530	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	180	ALA	0	0.008	0.002	31.191	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	181	GLY	0	-0.008	0.013	32.176	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	182	VAL	0	-0.061	-0.032	28.020	0.001	0.001	0.000	0.000	0.000	0.000
146	A	183	ASP	-1	-0.817	-0.918	22.219	0.132	0.132	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.049	0.015	23.058	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	185	THR	0	-0.132	-0.073	18.949	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	186	HIS	0	0.004	0.010	21.587	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	187	ALA	0	0.023	0.031	24.431	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	188	HIS	0	-0.034	-0.024	23.384	0.010	0.010	0.000	0.000	0.000	0.000
152	A	189	GLY	0	0.031	0.005	24.870	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	190	TYR	0	-0.016	-0.013	22.127	0.007	0.007	0.000	0.000	0.000	0.000
154	A	191	VAL	0	0.024	0.016	25.391	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	192	LEU	0	-0.056	-0.015	25.790	0.001	0.001	0.000	0.000	0.000	0.000
156	A	193	GLY	0	0.015	-0.002	27.584	0.000	0.000	0.000	0.000	0.000	0.000
157	A	194	GLU	-1	-0.838	-0.920	27.321	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	195	HIS	0	-0.086	-0.038	24.980	0.001	0.001	0.000	0.000	0.000	0.000
159	A	196	GLY	0	0.021	0.008	27.116	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	197	ASP	-1	-0.927	-0.971	30.022	0.012	0.012	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.086	-0.040	32.781	0.001	0.001	0.000	0.000	0.000	0.000
162	A	199	GLU	-1	-0.857	-0.910	28.216	0.027	0.027	0.000	0.000	0.000	0.000
163	A	200	VAL	0	-0.023	-0.033	30.913	0.001	0.001	0.000	0.000	0.000	0.000
164	A	201	LEU	0	0.005	0.019	29.913	0.003	0.003	0.000	0.000	0.000	0.000
165	A	202	ALA	0	0.016	0.018	29.571	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	203	TRP	0	-0.019	-0.044	31.519	0.003	0.003	0.000	0.000	0.000	0.000
167	A	204	SER	0	-0.099	-0.080	33.756	0.001	0.001	0.000	0.000	0.000	0.000
168	A	205	SER	0	-0.062	-0.028	29.529	0.000	0.000	0.000	0.000	0.000	0.000
169	A	206	ALA	0	-0.002	0.001	29.656	0.003	0.003	0.000	0.000	0.000	0.000
170	A	207	MET	0	-0.051	-0.031	28.177	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	208	VAL	0	0.010	-0.004	28.484	0.007	0.007	0.000	0.000	0.000	0.000
172	A	209	ALA	0	-0.010	-0.011	28.111	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	209	GLY	0	-0.034	-0.010	28.529	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	209	MET	0	-0.020	-0.002	29.684	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	209	PRO	0	0.067	0.040	31.992	0.004	0.004	0.000	0.000	0.000	0.000
176	A	210	VAL	0	0.040	0.027	32.551	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	ALA	0	-0.031	-0.028	34.020	0.000	0.000	0.000	0.000	0.000	0.000
178	A	211	ASP	-1	-0.829	-0.925	36.872	0.024	0.024	0.000	0.000	0.000	0.000
179	A	212	PHE	0	-0.031	-0.018	32.941	0.000	0.000	0.000	0.000	0.000	0.000
180	A	213	MET	0	-0.049	-0.026	35.760	0.001	0.001	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.005	0.025	38.043	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	215	ALA	0	-0.052	-0.025	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	216	GLN	0	-0.016	-0.005	35.773	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	217	ASN	0	-0.079	-0.029	39.182	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.038	-0.018	36.471	0.000	0.000	0.000	0.000	0.000	0.000
186	A	219	PRO	0	-0.019	-0.011	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	220	TRP	0	0.105	0.039	34.351	0.002	0.002	0.000	0.000	0.000	0.000
188	A	221	ASN	0	0.037	-0.008	40.708	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.915	-0.967	41.570	0.018	0.018	0.000	0.000	0.000	0.000
190	A	223	GLN	0	0.011	0.014	41.579	0.001	0.001	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.035	-0.007	37.203	0.001	0.001	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.912	0.962	36.596	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.032	0.029	36.562	0.001	0.001	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.965	0.995	36.366	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	228	ILE	0	-0.009	-0.014	31.731	0.002	0.002	0.000	0.000	0.000	0.000
196	A	229	ASP	-1	-0.857	-0.929	32.914	0.028	0.028	0.000	0.000	0.000	0.000
197	A	230	GLU	-1	-0.907	-0.949	33.327	0.028	0.028	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.024	-0.016	32.364	0.001	0.001	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.060	-0.051	28.515	0.006	0.006	0.000	0.000	0.000	0.000
200	A	233	ARG	1	0.824	0.910	28.579	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	234	ASN	0	-0.059	-0.020	28.722	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	246	THR	0	0.030	0.021	25.737	0.001	0.001	0.000	0.000	0.000	0.000
203	A	247	TYR	0	0.021	-0.027	21.094	0.000	0.000	0.000	0.000	0.000	0.000
204	A	248	TYR	0	0.069	0.034	20.100	0.006	0.006	0.000	0.000	0.000	0.000
205	A	249	GLY	0	0.003	0.008	19.136	0.020	0.020	0.000	0.000	0.000	0.000
206	A	250	ILE	0	0.048	0.021	18.206	0.020	0.020	0.000	0.000	0.000	0.000
207	A	251	GLY	0	0.074	0.046	16.220	0.005	0.005	0.000	0.000	0.000	0.000
208	A	252	ALA	0	0.017	-0.003	14.549	0.033	0.033	0.000	0.000	0.000	0.000
209	A	253	ALA	0	-0.071	-0.042	14.282	0.061	0.061	0.000	0.000	0.000	0.000
210	A	254	LEU	0	0.059	0.023	13.088	0.024	0.024	0.000	0.000	0.000	0.000
211	A	255	ALA	0	0.035	0.028	10.168	0.013	0.013	0.000	0.000	0.000	0.000
212	A	256	ARG	1	0.936	0.976	9.580	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	257	ILE	0	-0.024	-0.010	10.712	0.037	0.037	0.000	0.000	0.000	0.000
214	A	258	THR	0	0.052	0.015	5.868	-0.093	-0.093	0.000	0.000	0.000	0.000
215	A	259	GLU	-1	-0.797	-0.850	6.084	1.123	1.123	0.000	0.000	0.000	0.000
216	A	260	ALA	0	-0.079	-0.029	5.905	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	261	VAL	0	0.006	0.010	7.208	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	262	LEU	0	-0.006	-0.017	2.145	-2.136	-1.471	3.839	-1.055	-3.448	-0.001
219	A	263	ARG	1	0.914	0.950	2.197	-7.931	-5.904	3.005	-1.644	-3.388	-0.019
220	A	264	ASP	-1	-0.879	-0.923	3.792	-0.268	-0.181	0.007	0.005	-0.099	0.000
221	A	265	ARG	1	0.980	0.976	7.087	-0.269	-0.269	0.000	0.000	0.000	0.000
222	A	266	ARG	1	0.823	0.922	9.151	0.180	0.180	0.000	0.000	0.000	0.000
223	A	267	ALA	0	-0.027	-0.003	11.967	0.023	0.023	0.000	0.000	0.000	0.000
224	A	268	VAL	0	0.030	0.016	13.615	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	269	LEU	0	-0.030	-0.020	13.183	0.026	0.026	0.000	0.000	0.000	0.000
226	A	270	THR	0	0.019	0.014	17.693	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	271	VAL	0	-0.008	0.011	16.219	0.005	0.005	0.000	0.000	0.000	0.000
228	A	272	SER	0	0.006	-0.050	19.677	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	273	ALA	0	0.021	0.001	20.387	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	274	PRO	0	0.081	0.050	22.281	0.006	0.006	0.000	0.000	0.000	0.000
231	A	275	THR	0	-0.023	-0.023	25.343	0.000	0.000	0.000	0.000	0.000	0.000
232	A	276	PRO	0	0.012	-0.001	27.254	0.002	0.002	0.000	0.000	0.000	0.000
233	A	277	GLU	-1	-0.903	-0.960	30.279	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	278	TYR	0	-0.037	-0.036	30.486	0.002	0.002	0.000	0.000	0.000	0.000
235	A	283	GLY	0	-0.100	-0.045	32.012	0.001	0.001	0.000	0.000	0.000	0.000
236	A	285	VAL	0	0.033	0.033	29.867	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	286	SER	0	0.001	0.013	23.724	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	287	LEU	0	0.008	0.017	25.459	0.004	0.004	0.000	0.000	0.000	0.000
239	A	288	SER	0	0.019	0.040	23.519	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	289	LEU	0	-0.007	-0.005	23.328	0.002	0.002	0.000	0.000	0.000	0.000
241	A	290	PRO	0	-0.030	0.002	21.262	0.003	0.003	0.000	0.000	0.000	0.000
242	A	291	ARG	1	0.869	0.925	18.474	0.004	0.004	0.000	0.000	0.000	0.000
243	A	292	VAL	0	-0.013	0.009	14.961	0.015	0.015	0.000	0.000	0.000	0.000
244	A	293	VAL	0	-0.009	-0.005	11.384	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	294	GLY	0	0.006	-0.014	9.766	0.036	0.036	0.000	0.000	0.000	0.000
246	A	295	ARG	1	0.916	0.970	6.278	0.586	0.586	0.000	0.000	0.000	0.000
247	A	296	GLN	0	-0.009	-0.008	8.675	0.006	0.006	0.000	0.000	0.000	0.000
248	A	297	GLY	0	0.050	0.046	11.523	0.032	0.032	0.000	0.000	0.000	0.000
249	A	298	VAL	0	0.002	-0.002	13.391	0.013	0.013	0.000	0.000	0.000	0.000
250	A	299	LEU	0	-0.017	-0.008	12.871	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	301	SER	0	-0.024	-0.022	16.987	0.006	0.006	0.000	0.000	0.000	0.000
252	A	302	THR	0	0.007	-0.004	19.758	0.004	0.004	0.000	0.000	0.000	0.000
253	A	303	LEU	0	-0.041	-0.007	21.299	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	304	HIS	0	0.039	0.010	24.337	0.002	0.002	0.000	0.000	0.000	0.000
255	A	305	PRO	0	-0.004	0.012	26.864	0.000	0.000	0.000	0.000	0.000	0.000
256	A	306	LYS	1	0.904	0.937	29.081	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	307	LEU	0	0.033	0.029	30.826	0.002	0.002	0.000	0.000	0.000	0.000
258	A	308	THR	0	-0.007	-0.004	34.481	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	309	GLY	0	0.027	0.015	37.770	0.000	0.000	0.000	0.000	0.000	0.000
260	A	310	ASP	-1	-0.835	-0.930	39.946	0.008	0.008	0.000	0.000	0.000	0.000
261	A	311	GLU	-1	-0.841	-0.896	33.944	0.018	0.018	0.000	0.000	0.000	0.000
262	A	312	GLN	0	0.025	-0.008	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	313	GLN	0	0.021	0.030	36.197	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	314	LYS	1	0.954	0.976	36.015	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	315	LEU	0	-0.010	0.015	30.421	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	316	GLU	-1	-0.889	-0.957	34.297	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	317	GLN	0	-0.076	-0.031	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	318	SER	0	0.017	-0.003	33.061	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	319	ALA	0	0.028	0.003	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	320	GLY	0	-0.076	-0.051	33.947	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	321	VAL	0	-0.054	-0.013	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	322	LEU	0	0.015	0.032	30.024	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	323	ARG	1	0.869	0.941	33.407	0.009	0.009	0.000	0.000	0.000	0.000
274	A	324	GLY	0	-0.025	0.009	34.002	-0.001	-0.001	0.000	0.000	0.000	0.000

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