FMO DATABASE

FMODB ID: 2N74R

Calculation Name: 2AZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZK

Chain ID: A

ChEMBL ID:

UniProt ID: Q97W92

Base Structure: X-ray

Registration Date: 2023-09-20

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	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4049778.164493
FMO2-HF: Nuclear repulsion	3940444.457373
FMO2-HF: Total energy	-109333.707121
FMO2-MP2: Total energy	-109658.755632

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-12.089	-3.293	5.161	-5.387	-8.571	-0.041

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.006

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	3	ILE	0	-0.056	-0.017	2.891	-0.693	2.411	0.081	-1.437	-1.748	0.004
4	A	4	ILE	0	0.000	0.000	2.773	0.967	2.195	0.321	-0.469	-1.079	0.001
5	A	5	GLU	-1	-0.871	-0.922	5.011	-2.376	-2.376	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.004	-0.006	7.147	0.866	0.866	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.030	-0.019	8.483	0.522	0.522	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.023	0.012	8.530	0.402	0.402	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.933	-0.957	11.535	-0.918	-0.918	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.016	0.007	13.058	0.223	0.223	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.879	0.924	14.019	0.802	0.802	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.003	-0.001	15.538	0.129	0.129	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.065	-0.046	17.246	0.117	0.117	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.019	0.002	17.019	0.074	0.074	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.774	-0.853	19.978	-0.460	-0.460	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.932	0.979	18.947	0.673	0.673	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.032	-0.006	21.799	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.004	-0.001	23.030	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.875	-0.922	25.126	-0.368	-0.368	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.026	-0.020	26.492	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.009	0.014	28.834	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	-0.003	29.786	0.021	0.021	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.049	-0.034	31.554	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.050	-0.027	32.905	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.014	-0.003	35.235	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.899	0.937	36.891	0.147	0.147	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.831	-0.890	39.135	-0.151	-0.151	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.032	-0.029	39.344	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.908	-0.943	40.356	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.008	37.768	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.005	0.014	34.122	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.842	-0.892	34.059	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.022	0.009	33.867	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.031	-0.034	32.249	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.000	-0.005	29.924	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.033	-0.027	28.901	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.006	0.003	28.845	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.006	0.016	26.318	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.834	0.913	23.607	0.350	0.350	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.846	-0.929	21.723	-0.326	-0.326	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.036	-0.001	20.215	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	LYN	0	0.082	0.046	14.127	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.746	0.846	15.004	0.371	0.371	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.082	0.049	10.498	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.923	0.993	14.390	0.266	0.266	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.032	0.010	16.913	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.066	-0.049	12.437	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.021	0.007	11.244	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.030	-0.014	13.621	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.007	0.002	14.883	0.031	0.031	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.004	0.011	6.593	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.047	-0.002	12.351	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.016	-0.010	13.949	0.112	0.112	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.006	0.009	12.865	0.072	0.072	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.029	-0.009	11.170	0.044	0.044	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.017	-0.009	12.716	0.095	0.095	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.077	-0.042	16.267	0.068	0.068	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.013	-0.003	17.603	0.061	0.061	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.820	-0.893	18.098	-0.640	-0.640	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.067	0.019	15.705	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.798	0.874	18.610	0.563	0.563	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.836	-0.896	21.643	-0.408	-0.408	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.024	0.012	18.800	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.011	0.002	19.456	0.030	0.030	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.050	0.032	22.699	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.045	0.020	23.167	0.020	0.020	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.002	-0.015	19.203	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.011	0.007	20.878	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.013	0.003	23.861	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.012	0.007	20.090	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.769	-0.892	18.763	-0.530	-0.530	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.007	0.019	22.655	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.015	0.009	25.796	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.066	-0.028	19.378	0.052	0.052	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.048	-0.032	24.369	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.013	0.006	25.976	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.015	-0.030	26.751	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.002	0.000	22.627	0.016	0.016	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.020	0.012	27.282	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.069	-0.038	30.384	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.786	-0.891	28.079	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.844	-0.921	29.265	-0.155	-0.155	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.102	-0.055	31.757	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.064	-0.020	33.354	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.802	-0.924	31.952	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.079	-0.028	34.092	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.737	-0.844	28.381	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.010	-0.015	32.099	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.024	-0.020	27.804	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.872	0.915	24.582	0.155	0.155	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.812	0.884	22.568	0.293	0.293	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.009	0.029	23.708	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.774	-0.867	25.571	-0.153	-0.153	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.767	0.878	28.995	0.156	0.156	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.015	0.023	30.730	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.047	0.017	31.582	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.033	-0.034	33.338	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.027	-0.003	34.955	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	0.007	34.865	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.062	-0.062	34.681	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.013	0.002	39.200	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.063	0.006	38.561	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.936	0.968	39.105	0.081	0.081	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.934	0.976	39.439	0.109	0.109	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.084	0.057	33.741	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.025	0.030	35.641	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.062	-0.048	37.720	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.049	0.029	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.018	0.005	33.091	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.047	-0.042	34.550	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.030	-0.015	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.022	0.005	30.505	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.029	0.024	30.956	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.018	-0.012	32.653	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.010	-0.012	32.374	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.017	0.009	28.570	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.006	0.000	30.016	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.882	0.942	32.012	0.181	0.181	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.012	0.020	28.071	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.020	0.020	26.846	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.025	-0.021	29.212	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.059	-0.042	32.384	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.043	27.761	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.066	-0.057	23.787	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.032	0.030	29.178	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.815	-0.926	32.152	-0.183	-0.183	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.775	-0.813	30.327	-0.192	-0.192	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.077	0.046	28.321	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.007	0.024	29.908	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.031	-0.031	32.755	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.017	-0.020	27.631	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.006	-0.022	28.899	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.022	-0.008	29.858	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.825	-0.895	31.333	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.018	-0.011	25.710	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.875	-0.927	29.395	-0.202	-0.202	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.796	0.888	30.988	0.127	0.127	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.819	-0.917	29.621	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.008	-0.018	28.037	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.101	-0.054	29.937	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.006	-0.012	33.532	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.027	0.004	30.569	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.016	0.000	31.580	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.021	-0.002	32.649	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.783	0.875	33.264	0.055	0.055	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.787	-0.865	29.763	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.004	0.031	32.589	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.038	-0.024	35.578	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.875	-0.908	37.865	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.014	-0.003	33.701	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.028	-0.029	35.848	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.851	-0.930	31.568	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.012	-0.019	25.205	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.011	0.019	25.622	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.800	0.854	27.323	0.068	0.068	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.018	-0.015	29.494	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.019	0.016	23.289	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.807	-0.872	24.690	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.080	-0.016	25.758	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.849	0.924	27.512	0.107	0.107	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.018	-0.022	21.298	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.010	-0.010	21.988	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.003	-0.016	22.607	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.074	0.051	22.367	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.004	0.017	15.774	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.786	0.905	19.820	0.116	0.116	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.013	0.011	22.207	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.010	-0.040	18.130	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.012	-0.015	16.186	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.036	0.015	18.609	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.028	0.003	21.977	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.011	-0.019	17.800	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.015	0.026	19.828	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.059	-0.054	21.759	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.032	0.026	20.922	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.028	-0.040	18.977	0.017	0.017	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.826	0.921	21.037	0.405	0.405	0.000	0.000	0.000	0.000
178	A	178	HIS	1	0.835	0.919	19.317	0.425	0.425	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.012	-0.026	23.181	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.008	0.002	24.443	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.013	0.006	19.962	0.019	0.019	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.851	0.929	22.288	0.195	0.195	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.014	-0.012	23.654	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.019	-0.007	20.106	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.013	0.009	15.818	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.000	0.028	19.805	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.813	-0.902	21.493	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.001	0.002	14.969	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.025	0.009	17.159	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.859	0.924	18.834	0.103	0.103	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.009	-0.013	17.696	0.024	0.024	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.013	0.004	12.599	0.028	0.028	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.011	0.003	16.505	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.005	0.002	19.409	0.017	0.017	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.048	-0.031	14.397	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.047	-0.033	15.747	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.029	0.007	17.584	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.006	0.001	19.770	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.049	-0.028	15.712	0.048	0.048	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.838	-0.908	19.052	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.701	-0.841	20.116	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.089	-0.049	19.950	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.037	0.013	18.008	0.025	0.025	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.768	-0.853	21.333	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.054	-0.073	24.718	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.783	0.896	21.442	-0.202	-0.202	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.064	-0.040	21.786	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.786	0.901	25.126	0.035	0.035	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.819	0.910	28.391	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.018	-0.004	31.748	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.914	-0.959	33.189	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.930	-0.965	32.400	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.020	0.016	28.438	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.830	-0.913	29.575	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.016	30.170	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.023	-0.059	29.319	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.034	0.038	27.218	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.882	0.984	28.860	0.057	0.057	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.067	-0.048	31.550	0.016	0.016	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	-0.010	26.231	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.028	0.016	30.538	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.906	0.944	33.015	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.055	0.029	29.644	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.047	-0.007	28.317	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.816	0.897	31.406	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.867	-0.913	34.108	0.081	0.081	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.016	-0.003	31.179	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.816	0.884	29.605	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.031	0.027	25.803	0.008	0.008	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.804	-0.899	21.257	0.305	0.305	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.846	-0.905	23.315	0.191	0.191	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.044	0.025	24.456	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.058	0.039	20.654	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.893	0.933	16.345	-0.473	-0.473	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.086	-0.045	20.207	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.055	0.024	21.925	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.016	0.003	11.925	-0.047	-0.047	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.008	-0.001	16.915	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.839	-0.901	18.155	0.067	0.067	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.029	-0.035	18.686	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.842	0.924	9.134	-0.665	-0.665	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.030	-0.014	14.619	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.874	0.935	16.760	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	244	TYR	0	-0.043	-0.036	10.117	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.843	-0.932	11.101	0.294	0.294	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.960	-0.966	13.311	0.030	0.030	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.019	0.012	16.726	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.011	-0.019	10.808	-0.049	-0.049	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.127	-0.068	14.297	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.038	-0.016	15.377	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.000	0.011	16.009	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.001	16.050	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	253	PHE	0	0.028	-0.001	12.517	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	254	GLN	0	-0.004	-0.011	12.950	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.021	-0.012	10.954	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.852	0.927	9.583	0.930	0.930	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.113	0.064	6.807	-0.178	-0.178	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.027	0.036	6.860	-0.213	-0.213	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.042	-0.049	4.154	0.214	0.312	-0.001	-0.010	-0.088	0.000
260	A	260	GLU	-1	-0.794	-0.881	2.480	-14.693	-11.081	4.695	-3.278	-5.030	-0.046
261	A	261	ILE	0	0.004	-0.006	3.909	0.574	0.637	0.003	0.017	-0.083	0.000
262	A	262	ARG	1	0.966	0.989	5.785	0.235	0.235	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.072	0.037	3.124	-0.468	0.223	0.062	-0.210	-0.543	0.000
264	A	264	LEU	0	-0.036	0.005	5.874	0.045	0.045	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.017	0.009	8.215	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.898	-0.949	7.757	2.045	2.045	0.000	0.000	0.000	0.000
267	A	267	PHE	0	-0.010	-0.015	5.542	-0.066	-0.066	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.038	-0.013	7.694	-0.093	-0.093	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.047	0.030	11.156	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.037	-0.042	9.053	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.037	-0.012	10.216	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.021	0.013	10.895	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.004	-0.014	13.824	0.024	0.024	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.788	0.891	11.576	0.481	0.481	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.907	-0.947	14.192	-0.202	-0.202	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.121	-0.048	17.480	0.050	0.050	0.000	0.000	0.000	0.000

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