FMO DATABASE

FMODB ID: R8ZV8

Calculation Name: 2X9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X9Z

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3336718.706673
FMO2-HF: Nuclear repulsion	3238670.385463
FMO2-HF: Total energy	-98048.32121
FMO2-MP2: Total energy	-98340.578607

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:187:ALA)

Summations of interaction energy for fragment #1(A:187:ALA)

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.
-3.797	-1.356	0.59	-1.209	-1.821	0.002

Interaction energy analysis for fragmet #1(A:187:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.013

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	189	PRO	0	0.062	0.048	3.799	-1.749	0.028	-0.024	-0.858	-0.895	0.003
4	A	190	LYS	1	0.730	0.856	6.352	0.969	0.969	0.000	0.000	0.000	0.000
5	A	191	ILE	0	0.008	-0.005	8.757	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	192	ASP	-1	-0.772	-0.882	12.501	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	193	LYS	1	0.850	0.933	15.814	0.066	0.066	0.000	0.000	0.000	0.000
8	A	194	ASP	-1	-0.740	-0.840	19.387	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	195	PHE	0	-0.006	-0.019	22.380	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	196	LYS	1	0.822	0.886	24.056	0.085	0.085	0.000	0.000	0.000	0.000
11	A	197	GLY	0	-0.083	-0.056	23.659	0.012	0.012	0.000	0.000	0.000	0.000
12	A	198	LYS	1	0.871	0.934	22.627	0.077	0.077	0.000	0.000	0.000	0.000
13	A	199	ALA	0	-0.015	0.024	18.065	0.008	0.008	0.000	0.000	0.000	0.000
14	A	200	ASN	0	-0.004	-0.023	15.255	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	201	PRO	0	-0.010	-0.015	11.199	0.022	0.022	0.000	0.000	0.000	0.000
16	A	202	ASP	-1	-0.857	-0.906	9.988	-0.298	-0.298	0.000	0.000	0.000	0.000
17	A	203	THR	0	-0.101	-0.054	12.446	0.054	0.054	0.000	0.000	0.000	0.000
18	A	204	PRO	0	0.021	0.025	14.904	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	205	ARG	1	0.806	0.878	17.861	0.060	0.060	0.000	0.000	0.000	0.000
20	A	206	VAL	0	0.001	-0.009	21.613	0.008	0.008	0.000	0.000	0.000	0.000
21	A	207	ASP	-1	-0.865	-0.926	23.422	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	208	LYS	1	0.779	0.880	19.417	0.062	0.062	0.000	0.000	0.000	0.000
23	A	209	ASP	-1	-0.922	-0.958	25.253	0.017	0.017	0.000	0.000	0.000	0.000
24	A	210	THR	0	-0.033	-0.006	26.990	0.004	0.004	0.000	0.000	0.000	0.000
25	A	211	PRO	0	-0.029	-0.012	29.750	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	212	VAL	0	-0.018	-0.009	29.797	0.001	0.001	0.000	0.000	0.000	0.000
27	A	213	ASN	0	0.011	-0.009	32.489	0.000	0.000	0.000	0.000	0.000	0.000
28	A	214	HIS	1	0.803	0.889	32.316	0.036	0.036	0.000	0.000	0.000	0.000
29	A	215	GLN	0	0.012	0.022	37.378	0.006	0.006	0.000	0.000	0.000	0.000
30	A	216	VAL	0	0.027	0.014	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	217	GLY	0	-0.013	-0.007	40.048	0.001	0.001	0.000	0.000	0.000	0.000
32	A	218	ASP	-1	-0.839	-0.897	36.496	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	219	VAL	0	-0.013	-0.011	33.658	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	220	VAL	0	-0.034	-0.014	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	221	GLU	-1	-0.818	-0.900	28.537	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	222	TYR	0	0.026	0.005	24.612	0.004	0.004	0.000	0.000	0.000	0.000
37	A	223	GLU	-1	-0.784	-0.905	20.975	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	224	ILE	0	0.005	0.012	16.758	0.010	0.010	0.000	0.000	0.000	0.000
39	A	225	VAL	0	0.002	0.001	14.043	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	226	THR	0	0.018	-0.001	10.785	0.022	0.022	0.000	0.000	0.000	0.000
41	A	227	LYS	1	0.804	0.913	8.012	0.511	0.511	0.000	0.000	0.000	0.000
42	A	228	ILE	0	0.037	0.004	7.445	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	229	PRO	0	-0.013	-0.006	2.648	-0.380	0.204	0.616	-0.344	-0.856	-0.001
44	A	230	ALA	0	0.004	0.007	4.679	0.173	0.219	-0.001	-0.007	-0.037	0.000
45	A	231	LEU	0	-0.051	-0.031	5.020	-0.652	-0.618	-0.001	0.000	-0.033	0.000
46	A	232	ALA	0	-0.009	0.025	6.632	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	233	ASN	0	0.020	-0.008	7.441	0.317	0.317	0.000	0.000	0.000	0.000
48	A	234	TYR	0	-0.018	-0.009	5.704	0.235	0.235	0.000	0.000	0.000	0.000
49	A	235	ALA	0	0.061	0.037	11.153	0.039	0.039	0.000	0.000	0.000	0.000
50	A	236	THR	0	-0.077	-0.043	13.605	0.061	0.061	0.000	0.000	0.000	0.000
51	A	237	ALA	0	0.039	0.016	13.235	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	238	ASN	0	-0.015	-0.006	14.769	0.027	0.027	0.000	0.000	0.000	0.000
53	A	239	TRP	0	0.006	-0.007	13.944	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	240	SER	0	-0.034	-0.033	18.877	0.019	0.019	0.000	0.000	0.000	0.000
55	A	241	ASP	-1	-0.708	-0.840	21.458	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	242	ARG	1	0.758	0.861	23.878	0.069	0.069	0.000	0.000	0.000	0.000
57	A	243	MET	0	-0.040	-0.019	26.785	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	244	THR	0	0.006	-0.022	29.383	0.001	0.001	0.000	0.000	0.000	0.000
59	A	245	GLU	-1	-0.786	-0.884	32.387	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	246	GLY	0	0.015	0.020	35.622	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	247	LEU	0	-0.069	-0.038	30.429	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	248	ALA	0	-0.007	-0.001	33.716	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	249	PHE	0	0.055	0.009	28.124	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	250	ASN	0	-0.031	0.003	31.974	0.007	0.007	0.000	0.000	0.000	0.000
65	A	251	LYS	1	0.895	0.960	32.128	0.056	0.056	0.000	0.000	0.000	0.000
66	A	252	GLY	0	0.008	0.003	32.081	0.003	0.003	0.000	0.000	0.000	0.000
67	A	253	THR	0	-0.073	-0.064	30.622	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	254	VAL	0	0.030	0.018	24.797	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	255	LYS	1	0.784	0.909	25.628	0.121	0.121	0.000	0.000	0.000	0.000
70	A	256	VAL	0	0.047	0.024	19.683	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	257	THR	0	-0.015	-0.001	20.368	0.004	0.004	0.000	0.000	0.000	0.000
72	A	258	VAL	0	0.036	0.009	14.958	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	259	ASP	-1	-0.823	-0.910	14.541	-0.473	-0.473	0.000	0.000	0.000	0.000
74	A	260	ASP	-1	-0.951	-0.974	17.312	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	261	VAL	0	-0.034	-0.010	20.329	0.029	0.029	0.000	0.000	0.000	0.000
76	A	262	ALA	0	-0.045	-0.026	21.434	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	263	LEU	0	-0.031	-0.009	18.882	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	264	GLU	-1	-0.892	-0.951	22.940	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	265	ALA	0	-0.005	-0.017	25.023	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	266	GLY	0	0.006	0.007	26.536	0.001	0.001	0.000	0.000	0.000	0.000
81	A	267	ASP	-1	-0.774	-0.852	21.126	-0.249	-0.249	0.000	0.000	0.000	0.000
82	A	268	TYR	0	-0.030	-0.027	21.058	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	269	ALA	0	-0.012	0.003	22.815	0.019	0.019	0.000	0.000	0.000	0.000
84	A	270	LEU	0	-0.005	0.002	24.236	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	271	THR	0	-0.022	-0.007	26.369	0.013	0.013	0.000	0.000	0.000	0.000
86	A	272	GLU	-1	-0.797	-0.897	28.120	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	273	VAL	0	-0.010	-0.020	30.079	0.006	0.006	0.000	0.000	0.000	0.000
88	A	274	ALA	0	-0.024	-0.026	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	275	THR	0	0.071	0.027	31.559	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	276	GLY	0	0.045	0.026	28.251	0.001	0.001	0.000	0.000	0.000	0.000
91	A	277	PHE	0	-0.055	-0.019	22.639	0.000	0.000	0.000	0.000	0.000	0.000
92	A	278	ASP	-1	-0.758	-0.826	23.576	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	279	LEU	0	-0.014	-0.003	20.104	0.003	0.003	0.000	0.000	0.000	0.000
94	A	280	LYS	1	0.963	0.989	19.480	0.168	0.168	0.000	0.000	0.000	0.000
95	A	281	LEU	0	0.000	0.005	15.078	0.014	0.014	0.000	0.000	0.000	0.000
96	A	282	THR	0	-0.065	-0.054	19.089	0.003	0.003	0.000	0.000	0.000	0.000
97	A	283	ASP	-1	-0.848	-0.934	19.368	-0.245	-0.245	0.000	0.000	0.000	0.000
98	A	284	ALA	0	-0.030	-0.014	19.336	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	285	GLY	0	0.053	0.018	19.067	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	286	LEU	0	-0.041	-0.025	14.198	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	287	ALA	0	-0.022	-0.003	14.659	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	288	LYS	1	0.804	0.891	16.024	0.244	0.244	0.000	0.000	0.000	0.000
103	A	289	VAL	0	-0.026	-0.023	11.548	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	290	ASN	0	-0.029	-0.014	10.507	-0.281	-0.281	0.000	0.000	0.000	0.000
105	A	291	ASP	-1	-0.958	-0.980	10.303	-0.540	-0.540	0.000	0.000	0.000	0.000
106	A	292	GLN	0	-0.015	0.009	10.150	0.156	0.156	0.000	0.000	0.000	0.000
107	A	293	ASN	0	0.000	-0.023	9.527	-0.170	-0.170	0.000	0.000	0.000	0.000
108	A	294	ALA	0	-0.014	-0.011	9.433	0.021	0.021	0.000	0.000	0.000	0.000
109	A	295	GLU	-1	-0.855	-0.921	6.896	-0.803	-0.803	0.000	0.000	0.000	0.000
110	A	296	LYS	1	0.868	0.957	8.530	0.703	0.703	0.000	0.000	0.000	0.000
111	A	297	THR	0	-0.004	-0.016	10.587	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	298	VAL	0	-0.006	0.007	13.012	0.050	0.050	0.000	0.000	0.000	0.000
113	A	299	LYS	1	0.865	0.934	15.244	0.191	0.191	0.000	0.000	0.000	0.000
114	A	300	ILE	0	0.022	0.017	18.210	0.012	0.012	0.000	0.000	0.000	0.000
115	A	301	THR	0	-0.006	-0.009	20.871	0.009	0.009	0.000	0.000	0.000	0.000
116	A	302	TYR	0	-0.085	-0.069	23.783	0.003	0.003	0.000	0.000	0.000	0.000
117	A	303	SER	0	-0.005	0.007	27.296	0.005	0.005	0.000	0.000	0.000	0.000
118	A	304	ALA	0	0.029	0.016	30.150	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	305	THR	0	-0.023	-0.019	32.200	0.000	0.000	0.000	0.000	0.000	0.000
120	A	306	LEU	0	-0.014	0.014	35.333	0.002	0.002	0.000	0.000	0.000	0.000
121	A	307	ASN	0	-0.007	-0.031	36.906	0.003	0.003	0.000	0.000	0.000	0.000
122	A	308	ASP	-1	-0.900	-0.967	39.888	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	309	LYS	1	0.853	0.928	39.381	0.023	0.023	0.000	0.000	0.000	0.000
124	A	310	ALA	0	-0.031	-0.006	38.431	0.002	0.002	0.000	0.000	0.000	0.000
125	A	311	ILE	0	-0.006	0.003	39.681	0.001	0.001	0.000	0.000	0.000	0.000
126	A	312	VAL	0	-0.025	-0.018	40.224	0.000	0.000	0.000	0.000	0.000	0.000
127	A	313	GLU	-1	-0.982	-1.007	39.566	0.003	0.003	0.000	0.000	0.000	0.000
128	A	314	VAL	0	-0.047	-0.012	36.661	0.003	0.003	0.000	0.000	0.000	0.000
129	A	315	PRO	0	-0.063	-0.035	32.481	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	316	GLU	-1	-0.797	-0.852	32.741	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	317	SER	0	-0.013	-0.031	27.201	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	318	ASN	0	-0.047	-0.050	25.123	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	319	ASP	-1	-0.844	-0.891	23.120	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	320	VAL	0	0.005	-0.006	18.043	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	321	THR	0	0.014	0.004	17.332	0.019	0.019	0.000	0.000	0.000	0.000
136	A	322	PHE	0	-0.045	-0.025	10.356	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	323	ASN	0	0.006	0.004	13.935	0.004	0.004	0.000	0.000	0.000	0.000
138	A	324	TYR	0	0.010	-0.004	7.324	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	325	GLY	0	0.047	0.014	9.995	0.102	0.102	0.000	0.000	0.000	0.000
140	A	326	ASN	0	0.009	-0.002	7.845	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	327	ASN	0	-0.030	0.002	11.272	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	328	PRO	0	-0.002	-0.011	14.737	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	329	ASP	-1	-0.792	-0.864	15.161	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	330	HIS	1	0.807	0.878	17.292	0.020	0.020	0.000	0.000	0.000	0.000
145	A	331	GLY	0	-0.008	0.004	18.837	0.012	0.012	0.000	0.000	0.000	0.000
146	A	332	ASN	0	-0.094	-0.066	19.983	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	333	THR	0	0.002	-0.007	21.327	0.016	0.016	0.000	0.000	0.000	0.000
148	A	334	PRO	0	-0.024	-0.024	22.264	0.002	0.002	0.000	0.000	0.000	0.000
149	A	335	LYS	1	0.862	0.950	25.450	0.033	0.033	0.000	0.000	0.000	0.000
150	A	336	PRO	0	-0.019	-0.012	28.394	0.007	0.007	0.000	0.000	0.000	0.000
151	A	337	ASN	0	-0.011	-0.025	30.961	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	338	LYS	1	0.858	0.951	34.485	0.008	0.008	0.000	0.000	0.000	0.000
153	A	339	PRO	0	-0.015	0.006	37.546	0.000	0.000	0.000	0.000	0.000	0.000
154	A	340	ASN	0	0.051	0.024	39.278	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	341	GLU	-1	-0.849	-0.926	42.639	0.005	0.005	0.000	0.000	0.000	0.000
156	A	342	ASN	0	-0.033	-0.013	45.321	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	343	GLY	0	0.004	0.017	42.172	0.002	0.002	0.000	0.000	0.000	0.000
158	A	344	ASP	-1	-0.884	-0.928	40.700	0.026	0.026	0.000	0.000	0.000	0.000
159	A	345	LEU	0	-0.013	-0.016	33.827	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	346	THR	0	-0.020	-0.023	36.622	0.005	0.005	0.000	0.000	0.000	0.000
161	A	347	LEU	0	-0.018	0.010	29.314	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	348	THR	0	0.015	-0.008	33.392	0.004	0.004	0.000	0.000	0.000	0.000
163	A	349	LYS	1	0.825	0.942	24.865	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	350	THR	0	-0.026	-0.013	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	351	TRP	0	0.046	0.019	24.185	0.004	0.004	0.000	0.000	0.000	0.000
166	A	352	VAL	0	0.004	0.010	25.447	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	353	ASP	-1	-0.762	-0.868	24.536	0.028	0.028	0.000	0.000	0.000	0.000
168	A	354	ALA	0	0.024	0.004	21.183	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	355	THR	0	-0.128	-0.093	22.780	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	356	GLY	0	0.025	0.002	25.947	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	357	ALA	0	-0.042	-0.005	27.517	0.000	0.000	0.000	0.000	0.000	0.000
172	A	358	PRO	0	-0.003	-0.014	29.045	0.006	0.006	0.000	0.000	0.000	0.000
173	A	359	ILE	0	-0.035	0.002	25.725	0.001	0.001	0.000	0.000	0.000	0.000
174	A	360	PRO	0	-0.011	-0.018	30.369	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	361	ALA	0	0.015	0.005	29.048	0.004	0.004	0.000	0.000	0.000	0.000
176	A	362	GLY	0	-0.008	0.007	25.385	0.003	0.003	0.000	0.000	0.000	0.000
177	A	363	ALA	0	-0.052	-0.037	24.524	0.014	0.014	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.933	-0.972	26.511	0.105	0.105	0.000	0.000	0.000	0.000
179	A	365	ALA	0	-0.012	0.002	25.571	0.013	0.013	0.000	0.000	0.000	0.000
180	A	366	THR	0	-0.015	-0.004	24.807	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	367	PHE	0	0.012	0.002	24.715	0.006	0.006	0.000	0.000	0.000	0.000
182	A	368	ASP	-1	-0.786	-0.844	24.285	0.112	0.112	0.000	0.000	0.000	0.000
183	A	369	LEU	0	0.007	0.010	26.747	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	370	VAL	0	-0.019	-0.014	25.223	0.003	0.003	0.000	0.000	0.000	0.000
185	A	371	ASN	0	0.042	0.021	28.716	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	372	ALA	0	0.015	-0.008	28.674	0.001	0.001	0.000	0.000	0.000	0.000
187	A	373	GLN	0	0.018	0.012	29.174	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	374	ALA	0	-0.034	-0.027	30.605	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	375	GLY	0	0.050	0.021	27.144	0.001	0.001	0.000	0.000	0.000	0.000
190	A	376	LYS	1	0.911	0.962	26.557	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	377	VAL	0	0.006	-0.007	25.958	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	378	VAL	0	-0.039	-0.020	28.854	0.000	0.000	0.000	0.000	0.000	0.000
193	A	379	GLN	0	-0.051	-0.025	31.114	0.001	0.001	0.000	0.000	0.000	0.000
194	A	380	THR	0	-0.008	-0.006	27.478	0.001	0.001	0.000	0.000	0.000	0.000
195	A	381	VAL	0	-0.021	0.001	29.639	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	382	THR	0	0.026	-0.010	29.281	0.008	0.008	0.000	0.000	0.000	0.000
197	A	383	LEU	0	-0.042	0.005	29.875	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	384	THR	0	0.017	-0.030	30.516	0.006	0.006	0.000	0.000	0.000	0.000
199	A	385	THR	0	0.029	0.002	29.793	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	386	ASP	-1	-0.846	-0.867	32.406	0.061	0.061	0.000	0.000	0.000	0.000
201	A	387	LYS	1	0.804	0.891	34.753	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	388	ASN	0	-0.012	-0.025	33.206	0.004	0.004	0.000	0.000	0.000	0.000
203	A	389	THR	0	0.007	-0.002	34.348	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	390	VAL	0	-0.006	0.003	32.504	0.003	0.003	0.000	0.000	0.000	0.000
205	A	391	THR	0	0.019	0.020	35.606	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	392	VAL	0	-0.022	0.009	34.010	0.004	0.004	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.032	-0.041	37.339	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	394	GLY	0	-0.009	-0.003	39.885	0.002	0.002	0.000	0.000	0.000	0.000
209	A	395	LEU	0	-0.035	-0.006	36.164	0.001	0.001	0.000	0.000	0.000	0.000
210	A	396	ASP	-1	-0.799	-0.886	39.174	0.008	0.008	0.000	0.000	0.000	0.000
211	A	397	LYS	1	0.822	0.881	39.765	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	398	ASN	0	-0.080	-0.050	41.377	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	399	THR	0	-0.013	-0.020	35.384	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	400	GLU	-1	-0.861	-0.928	33.435	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	401	TYR	0	-0.020	-0.017	31.731	0.004	0.004	0.000	0.000	0.000	0.000
216	A	402	LYS	1	0.913	0.961	24.283	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	403	PHE	0	0.006	0.007	27.967	0.008	0.008	0.000	0.000	0.000	0.000
218	A	404	VAL	0	0.029	0.008	21.528	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	405	GLU	-1	-0.816	-0.903	22.060	0.097	0.097	0.000	0.000	0.000	0.000
220	A	406	ARG	1	0.811	0.871	20.358	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	407	SER	0	-0.033	-0.023	16.192	0.022	0.022	0.000	0.000	0.000	0.000
222	A	408	ILE	0	0.064	0.040	18.295	0.025	0.025	0.000	0.000	0.000	0.000
223	A	409	LYS	1	0.912	0.947	14.891	-0.374	-0.374	0.000	0.000	0.000	0.000
224	A	410	GLY	0	0.028	0.003	16.116	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	411	TYR	0	-0.050	-0.024	17.276	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	412	SER	0	-0.025	-0.023	16.566	0.031	0.031	0.000	0.000	0.000	0.000
227	A	413	ALA	0	-0.022	-0.009	19.071	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	414	ASP	-1	-0.757	-0.855	21.831	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	415	TYR	0	0.008	0.018	21.911	0.016	0.016	0.000	0.000	0.000	0.000
230	A	416	GLN	0	-0.072	-0.048	26.759	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	417	GLU	-1	-0.806	-0.905	29.507	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.026	0.002	32.087	0.005	0.005	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.026	-0.016	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	420	THR	0	-0.040	-0.028	38.063	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	421	ALA	0	0.031	0.041	38.523	0.001	0.001	0.000	0.000	0.000	0.000
236	A	422	GLY	0	0.022	-0.008	38.565	0.001	0.001	0.000	0.000	0.000	0.000
237	A	423	GLU	-1	-0.947	-0.955	37.051	0.019	0.019	0.000	0.000	0.000	0.000
238	A	424	ILE	0	-0.004	-0.002	30.314	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	425	ALA	0	0.013	0.012	31.995	0.005	0.005	0.000	0.000	0.000	0.000
240	A	426	VAL	0	-0.008	-0.004	25.740	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	427	LYS	1	0.840	0.933	26.818	0.016	0.016	0.000	0.000	0.000	0.000
242	A	428	ASN	0	-0.058	-0.063	23.129	0.011	0.011	0.000	0.000	0.000	0.000
243	A	429	TRP	0	0.009	-0.001	21.431	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	430	LYS	1	0.905	0.971	20.573	-0.119	-0.119	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.758	-0.871	17.111	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	432	GLU	-1	-0.940	-0.986	15.675	0.228	0.228	0.000	0.000	0.000	0.000
247	A	433	ASN	0	-0.013	-0.013	12.258	0.014	0.014	0.000	0.000	0.000	0.000
248	A	434	PRO	0	-0.068	-0.036	8.201	0.106	0.106	0.000	0.000	0.000	0.000
249	A	435	LYS	1	0.960	0.991	10.975	-0.494	-0.494	0.000	0.000	0.000	0.000
250	A	436	PRO	0	0.039	0.016	11.713	-0.021	-0.021	0.000	0.000	0.000	0.000
251	A	437	LEU	0	-0.105	-0.050	8.977	0.068	0.068	0.000	0.000	0.000	0.000
252	A	438	ASP	-1	-0.876	-0.943	13.123	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	439	PRO	0	-0.065	-0.013	16.030	0.018	0.018	0.000	0.000	0.000	0.000
254	A	440	THR	0	0.060	0.026	16.943	0.010	0.010	0.000	0.000	0.000	0.000
255	A	441	GLU	-1	-0.823	-0.917	19.704	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	442	PRO	0	-0.044	-0.001	22.680	0.009	0.009	0.000	0.000	0.000	0.000
257	A	443	LYS	1	0.933	0.972	25.332	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	444	VAL	0	-0.044	-0.009	29.028	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	445	VAL	0	0.025	0.019	32.320	0.004	0.004	0.000	0.000	0.000	0.000
260	A	446	THR	0	0.012	-0.004	35.832	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	447	TYR	0	0.036	0.012	38.164	0.002	0.002	0.000	0.000	0.000	0.000
262	A	448	GLY	0	0.001	0.010	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:187:ALA)