FMO DATABASE

FMODB ID: ZVJ1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3334071.09727
FMO2-HF: Nuclear repulsion	3236023.68085
FMO2-HF: Total energy	-98047.41642
FMO2-MP2: Total energy	-98339.650975

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.
-4.421	-2.054	0.642	-1.217	-1.791	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 : 0.009 / q_NPA : -0.010

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	0.060	0.047	3.799	-1.637	0.117	-0.023	-0.848	-0.882	0.003
4	A	190	LYS	1	0.810	0.913	5.824	1.213	1.213	0.000	0.000	0.000	0.000
5	A	191	ILE	0	0.009	-0.003	8.678	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	192	ASP	-1	-0.781	-0.888	12.425	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	193	LYS	1	0.876	0.960	15.736	0.079	0.079	0.000	0.000	0.000	0.000
8	A	194	ASP	-1	-0.752	-0.848	19.311	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	195	PHE	0	-0.011	-0.017	22.305	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	196	LYS	1	0.956	0.974	23.989	0.103	0.103	0.000	0.000	0.000	0.000
11	A	197	GLY	0	-0.111	-0.064	23.599	0.012	0.012	0.000	0.000	0.000	0.000
12	A	198	LYS	1	0.904	0.949	22.561	0.078	0.078	0.000	0.000	0.000	0.000
13	A	199	ALA	0	-0.004	0.024	17.978	0.009	0.009	0.000	0.000	0.000	0.000
14	A	200	ASN	0	-0.033	-0.038	15.228	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	201	PRO	0	-0.019	-0.023	11.113	0.022	0.022	0.000	0.000	0.000	0.000
16	A	202	ASP	-1	-0.914	-0.944	10.041	-0.277	-0.277	0.000	0.000	0.000	0.000
17	A	203	THR	0	-0.129	-0.068	12.378	0.063	0.063	0.000	0.000	0.000	0.000
18	A	204	PRO	0	0.025	0.025	14.846	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	205	ARG	1	0.796	0.878	17.782	0.068	0.068	0.000	0.000	0.000	0.000
20	A	206	VAL	0	-0.002	-0.011	21.535	0.008	0.008	0.000	0.000	0.000	0.000
21	A	207	ASP	-1	-0.868	-0.935	23.343	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	208	LYS	1	0.805	0.904	19.530	0.068	0.068	0.000	0.000	0.000	0.000
23	A	209	ASP	-1	-0.971	-0.983	25.169	0.015	0.015	0.000	0.000	0.000	0.000
24	A	210	THR	0	-0.032	-0.002	26.903	0.003	0.003	0.000	0.000	0.000	0.000
25	A	211	PRO	0	-0.033	-0.015	29.666	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	212	VAL	0	-0.014	-0.009	29.738	0.001	0.001	0.000	0.000	0.000	0.000
27	A	213	ASN	0	0.004	-0.012	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	214	HIS	1	0.805	0.896	32.258	0.043	0.043	0.000	0.000	0.000	0.000
29	A	215	GLN	0	0.011	0.010	37.301	0.007	0.007	0.000	0.000	0.000	0.000
30	A	216	VAL	0	0.030	0.016	39.434	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	217	GLY	0	-0.018	-0.011	39.972	0.001	0.001	0.000	0.000	0.000	0.000
32	A	218	ASP	-1	-0.841	-0.903	36.415	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	219	VAL	0	-0.010	-0.011	33.575	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	220	VAL	0	-0.042	-0.017	29.696	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	221	GLU	-1	-0.942	-0.986	28.467	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	222	TYR	0	0.015	-0.001	24.500	0.005	0.005	0.000	0.000	0.000	0.000
37	A	223	GLU	-1	-0.838	-0.937	20.613	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	224	ILE	0	0.002	0.012	16.700	0.010	0.010	0.000	0.000	0.000	0.000
39	A	225	VAL	0	0.000	0.000	13.860	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	226	THR	0	0.021	0.000	10.677	0.024	0.024	0.000	0.000	0.000	0.000
41	A	227	LYS	1	0.867	0.947	8.105	0.495	0.495	0.000	0.000	0.000	0.000
42	A	228	ILE	0	0.028	0.000	7.435	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	229	PRO	0	-0.018	-0.008	2.562	-0.259	0.275	0.667	-0.362	-0.839	-0.001
44	A	230	ALA	0	0.025	0.018	4.656	0.181	0.228	-0.001	-0.007	-0.039	0.000
45	A	231	LEU	0	-0.057	-0.034	5.049	-0.667	-0.635	-0.001	0.000	-0.031	0.000
46	A	232	ALA	0	-0.010	0.024	6.674	-0.150	-0.150	0.000	0.000	0.000	0.000
47	A	233	ASN	0	0.023	-0.005	7.479	0.360	0.360	0.000	0.000	0.000	0.000
48	A	234	TYR	0	-0.034	-0.018	6.481	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	235	ALA	0	0.060	0.035	11.113	0.056	0.056	0.000	0.000	0.000	0.000
50	A	236	THR	0	-0.061	-0.028	13.539	0.079	0.079	0.000	0.000	0.000	0.000
51	A	237	ALA	0	0.036	0.015	13.161	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	238	ASN	0	-0.018	-0.009	14.703	0.038	0.038	0.000	0.000	0.000	0.000
53	A	239	TRP	0	0.001	-0.010	13.950	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	240	SER	0	-0.030	-0.008	18.825	0.023	0.023	0.000	0.000	0.000	0.000
55	A	241	ASP	-1	-0.740	-0.884	21.458	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	242	ARG	1	0.759	0.874	23.812	0.094	0.094	0.000	0.000	0.000	0.000
57	A	243	MET	0	-0.033	-0.013	26.711	0.000	0.000	0.000	0.000	0.000	0.000
58	A	244	THR	0	0.000	-0.017	29.323	0.001	0.001	0.000	0.000	0.000	0.000
59	A	245	GLU	-1	-0.830	-0.915	32.309	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	246	GLY	0	0.023	0.023	35.586	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	247	LEU	0	-0.097	-0.047	30.231	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	248	ALA	0	-0.002	-0.003	33.644	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	249	PHE	0	0.059	0.010	28.305	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	250	ASN	0	-0.032	-0.004	31.910	0.008	0.008	0.000	0.000	0.000	0.000
65	A	251	LYS	1	0.958	0.983	32.074	0.065	0.065	0.000	0.000	0.000	0.000
66	A	252	GLY	0	-0.008	-0.004	32.005	0.005	0.005	0.000	0.000	0.000	0.000
67	A	253	THR	0	-0.109	-0.071	30.413	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	254	VAL	0	0.032	0.020	24.757	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	255	LYS	1	0.868	0.945	25.584	0.136	0.136	0.000	0.000	0.000	0.000
70	A	256	VAL	0	0.046	0.024	19.671	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	257	THR	0	-0.048	-0.010	20.309	0.007	0.007	0.000	0.000	0.000	0.000
72	A	258	VAL	0	0.049	0.006	14.982	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	259	ASP	-1	-0.818	-0.900	14.693	-0.500	-0.500	0.000	0.000	0.000	0.000
74	A	260	ASP	-1	-0.948	-0.973	17.305	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	261	VAL	0	-0.040	-0.015	20.321	0.032	0.032	0.000	0.000	0.000	0.000
76	A	262	ALA	0	-0.049	-0.030	21.412	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	263	LEU	0	-0.041	-0.015	18.952	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	264	GLU	-1	-0.903	-0.955	22.928	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	265	ALA	0	0.009	-0.008	25.019	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	266	GLY	0	-0.002	0.003	26.541	0.000	0.000	0.000	0.000	0.000	0.000
81	A	267	ASP	-1	-0.777	-0.859	21.165	-0.279	-0.279	0.000	0.000	0.000	0.000
82	A	268	TYR	0	-0.033	-0.030	21.061	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	269	ALA	0	-0.020	-0.002	22.815	0.022	0.022	0.000	0.000	0.000	0.000
84	A	270	LEU	0	-0.002	0.000	24.232	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	271	THR	0	-0.025	-0.012	26.361	0.014	0.014	0.000	0.000	0.000	0.000
86	A	272	GLU	-1	-0.834	-0.913	28.107	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	273	VAL	0	0.005	-0.007	30.129	0.008	0.008	0.000	0.000	0.000	0.000
88	A	274	ALA	0	-0.075	-0.054	32.496	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	275	THR	0	0.065	0.026	31.599	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	276	GLY	0	0.047	0.027	28.186	0.001	0.001	0.000	0.000	0.000	0.000
91	A	277	PHE	0	-0.047	-0.013	22.494	0.000	0.000	0.000	0.000	0.000	0.000
92	A	278	ASP	-1	-0.774	-0.868	23.549	-0.124	-0.124	0.000	0.000	0.000	0.000
93	A	279	LEU	0	-0.017	-0.003	19.934	0.005	0.005	0.000	0.000	0.000	0.000
94	A	280	LYS	1	0.972	0.990	19.484	0.182	0.182	0.000	0.000	0.000	0.000
95	A	281	LEU	0	-0.005	-0.001	15.117	0.018	0.018	0.000	0.000	0.000	0.000
96	A	282	THR	0	-0.064	-0.044	19.094	0.000	0.000	0.000	0.000	0.000	0.000
97	A	283	ASP	-1	-0.835	-0.930	19.385	-0.305	-0.305	0.000	0.000	0.000	0.000
98	A	284	ALA	0	-0.047	-0.020	19.359	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	285	GLY	0	0.052	0.016	19.074	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	286	LEU	0	-0.044	-0.026	14.203	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	287	ALA	0	-0.014	0.001	14.678	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	288	LYS	1	0.830	0.904	16.042	0.281	0.281	0.000	0.000	0.000	0.000
103	A	289	VAL	0	-0.041	-0.029	11.546	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	290	ASN	0	-0.024	-0.009	10.515	-0.326	-0.326	0.000	0.000	0.000	0.000
105	A	291	ASP	-1	-0.968	-0.990	10.357	-0.575	-0.575	0.000	0.000	0.000	0.000
106	A	292	GLN	0	-0.009	0.019	10.170	0.163	0.163	0.000	0.000	0.000	0.000
107	A	293	ASN	0	-0.014	-0.028	9.542	-0.185	-0.185	0.000	0.000	0.000	0.000
108	A	294	ALA	0	0.000	-0.005	9.410	0.027	0.027	0.000	0.000	0.000	0.000
109	A	295	GLU	-1	-0.905	-0.958	6.793	-0.967	-0.967	0.000	0.000	0.000	0.000
110	A	296	LYS	1	0.865	0.943	8.546	0.756	0.756	0.000	0.000	0.000	0.000
111	A	297	THR	0	0.004	-0.001	10.570	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	298	VAL	0	-0.007	0.011	13.022	0.056	0.056	0.000	0.000	0.000	0.000
113	A	299	LYS	1	0.939	0.976	15.213	0.213	0.213	0.000	0.000	0.000	0.000
114	A	300	ILE	0	0.023	0.013	18.169	0.012	0.012	0.000	0.000	0.000	0.000
115	A	301	THR	0	-0.017	-0.016	20.824	0.010	0.010	0.000	0.000	0.000	0.000
116	A	302	TYR	0	-0.078	-0.049	23.525	0.003	0.003	0.000	0.000	0.000	0.000
117	A	303	SER	0	0.001	0.013	27.241	0.006	0.006	0.000	0.000	0.000	0.000
118	A	304	ALA	0	0.028	0.015	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	305	THR	0	-0.027	-0.014	32.133	0.000	0.000	0.000	0.000	0.000	0.000
120	A	306	LEU	0	-0.028	0.010	35.341	0.002	0.002	0.000	0.000	0.000	0.000
121	A	307	ASN	0	-0.005	-0.024	36.832	0.004	0.004	0.000	0.000	0.000	0.000
122	A	308	ASP	-1	-0.919	-0.978	39.814	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	309	LYS	1	0.932	0.977	39.570	0.034	0.034	0.000	0.000	0.000	0.000
124	A	310	ALA	0	-0.006	0.011	38.364	0.002	0.002	0.000	0.000	0.000	0.000
125	A	311	ILE	0	-0.015	0.000	39.597	0.001	0.001	0.000	0.000	0.000	0.000
126	A	312	VAL	0	-0.039	-0.024	40.139	0.000	0.000	0.000	0.000	0.000	0.000
127	A	313	GLU	-1	-0.974	-1.006	39.523	0.001	0.001	0.000	0.000	0.000	0.000
128	A	314	VAL	0	-0.050	-0.012	36.582	0.003	0.003	0.000	0.000	0.000	0.000
129	A	315	PRO	0	-0.045	-0.022	32.326	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	316	GLU	-1	-0.803	-0.879	32.658	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	317	SER	0	-0.024	-0.028	27.086	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	318	ASN	0	-0.036	-0.050	25.162	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	319	ASP	-1	-0.830	-0.887	23.076	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	320	VAL	0	0.011	-0.005	17.959	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	321	THR	0	0.004	0.001	17.368	0.019	0.019	0.000	0.000	0.000	0.000
136	A	322	PHE	0	-0.050	-0.030	10.344	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	323	ASN	0	0.020	0.011	13.935	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	324	TYR	0	0.027	0.000	7.033	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	325	GLY	0	0.048	0.015	9.888	0.098	0.098	0.000	0.000	0.000	0.000
140	A	326	ASN	0	0.012	0.000	7.780	-0.222	-0.222	0.000	0.000	0.000	0.000
141	A	327	ASN	0	-0.017	0.016	11.200	0.001	0.001	0.000	0.000	0.000	0.000
142	A	328	PRO	0	-0.006	-0.017	14.644	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	329	ASP	-1	-0.787	-0.867	15.068	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	330	HIS	1	0.796	0.875	17.183	0.073	0.073	0.000	0.000	0.000	0.000
145	A	331	GLY	0	0.001	0.010	18.715	0.017	0.017	0.000	0.000	0.000	0.000
146	A	332	ASN	0	-0.089	-0.051	19.857	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	333	THR	0	0.006	-0.007	21.285	0.016	0.016	0.000	0.000	0.000	0.000
148	A	334	PRO	0	-0.023	-0.021	22.267	0.004	0.004	0.000	0.000	0.000	0.000
149	A	335	LYS	1	0.846	0.938	25.450	0.059	0.059	0.000	0.000	0.000	0.000
150	A	336	PRO	0	-0.024	-0.012	28.437	0.009	0.009	0.000	0.000	0.000	0.000
151	A	337	ASN	0	-0.001	-0.022	30.945	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	338	LYS	1	0.854	0.943	34.466	0.018	0.018	0.000	0.000	0.000	0.000
153	A	339	PRO	0	-0.009	0.011	37.527	0.000	0.000	0.000	0.000	0.000	0.000
154	A	340	ASN	0	0.060	0.031	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	341	GLU	-1	-0.909	-0.984	42.620	0.000	0.000	0.000	0.000	0.000	0.000
156	A	342	ASN	0	-0.032	-0.022	45.266	0.000	0.000	0.000	0.000	0.000	0.000
157	A	343	GLY	0	0.010	0.022	42.153	0.002	0.002	0.000	0.000	0.000	0.000
158	A	344	ASP	-1	-0.877	-0.925	40.669	0.022	0.022	0.000	0.000	0.000	0.000
159	A	345	LEU	0	-0.018	-0.016	33.740	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	346	THR	0	-0.028	-0.029	36.606	0.005	0.005	0.000	0.000	0.000	0.000
161	A	347	LEU	0	-0.022	0.009	29.329	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	348	THR	0	0.008	-0.011	33.259	0.005	0.005	0.000	0.000	0.000	0.000
163	A	349	LYS	1	0.857	0.946	25.366	-0.054	-0.054	0.000	0.000	0.000	0.000
164	A	350	THR	0	-0.019	-0.010	29.666	0.000	0.000	0.000	0.000	0.000	0.000
165	A	351	TRP	0	0.049	0.028	24.084	0.001	0.001	0.000	0.000	0.000	0.000
166	A	352	VAL	0	-0.009	0.006	25.296	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	353	ASP	-1	-0.771	-0.884	24.399	0.002	0.002	0.000	0.000	0.000	0.000
168	A	354	ALA	0	0.040	0.008	21.039	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	355	THR	0	-0.123	-0.078	22.669	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	356	GLY	0	0.016	0.001	25.844	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	357	ALA	0	-0.040	-0.008	27.402	0.002	0.002	0.000	0.000	0.000	0.000
172	A	358	PRO	0	-0.008	-0.015	28.922	0.006	0.006	0.000	0.000	0.000	0.000
173	A	359	ILE	0	-0.033	0.003	25.677	0.003	0.003	0.000	0.000	0.000	0.000
174	A	360	PRO	0	-0.008	-0.016	30.239	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	361	ALA	0	0.017	0.000	28.907	0.002	0.002	0.000	0.000	0.000	0.000
176	A	362	GLY	0	0.000	0.008	25.238	0.003	0.003	0.000	0.000	0.000	0.000
177	A	363	ALA	0	-0.054	-0.037	24.380	0.014	0.014	0.000	0.000	0.000	0.000
178	A	364	GLU	-1	-0.924	-0.963	26.365	0.100	0.100	0.000	0.000	0.000	0.000
179	A	365	ALA	0	-0.014	0.004	25.560	0.012	0.012	0.000	0.000	0.000	0.000
180	A	366	THR	0	-0.012	-0.005	24.763	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	367	PHE	0	0.007	0.002	24.702	0.004	0.004	0.000	0.000	0.000	0.000
182	A	368	ASP	-1	-0.778	-0.862	23.969	0.109	0.109	0.000	0.000	0.000	0.000
183	A	369	LEU	0	0.007	0.009	26.730	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	370	VAL	0	-0.015	-0.013	25.230	0.005	0.005	0.000	0.000	0.000	0.000
185	A	371	ASN	0	0.042	0.022	28.697	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	372	ALA	0	0.011	-0.009	28.655	0.001	0.001	0.000	0.000	0.000	0.000
187	A	373	GLN	0	0.051	0.032	29.154	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	374	ALA	0	-0.018	-0.023	30.585	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	375	GLY	0	0.020	0.007	27.126	0.002	0.002	0.000	0.000	0.000	0.000
190	A	376	LYS	1	0.923	0.968	26.538	-0.039	-0.039	0.000	0.000	0.000	0.000
191	A	377	VAL	0	0.009	-0.005	25.912	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	378	VAL	0	-0.040	-0.018	28.836	0.001	0.001	0.000	0.000	0.000	0.000
193	A	379	GLN	0	-0.050	-0.027	31.089	0.003	0.003	0.000	0.000	0.000	0.000
194	A	380	THR	0	-0.012	0.002	27.618	0.001	0.001	0.000	0.000	0.000	0.000
195	A	381	VAL	0	-0.013	0.002	29.620	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	382	THR	0	0.016	-0.005	29.268	0.009	0.009	0.000	0.000	0.000	0.000
197	A	383	LEU	0	-0.051	-0.007	29.864	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	384	THR	0	0.007	-0.047	30.461	0.005	0.005	0.000	0.000	0.000	0.000
199	A	385	THR	0	-0.001	-0.013	29.669	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	386	ASP	-1	-0.811	-0.842	32.258	0.054	0.054	0.000	0.000	0.000	0.000
201	A	387	LYS	1	0.812	0.901	34.607	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	388	ASN	0	-0.022	-0.031	32.900	0.003	0.003	0.000	0.000	0.000	0.000
203	A	389	THR	0	0.001	-0.002	34.200	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	390	VAL	0	0.006	0.007	32.495	0.004	0.004	0.000	0.000	0.000	0.000
205	A	391	THR	0	0.023	0.023	35.591	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	392	VAL	0	-0.027	0.008	33.995	0.004	0.004	0.000	0.000	0.000	0.000
207	A	393	ASN	0	-0.023	-0.035	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	394	GLY	0	-0.025	-0.008	39.869	0.002	0.002	0.000	0.000	0.000	0.000
209	A	395	LEU	0	-0.048	-0.016	36.164	0.001	0.001	0.000	0.000	0.000	0.000
210	A	396	ASP	-1	-0.816	-0.900	39.123	0.004	0.004	0.000	0.000	0.000	0.000
211	A	397	LYS	1	0.860	0.930	39.746	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	398	ASN	0	-0.066	-0.047	41.357	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	399	THR	0	-0.030	-0.010	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	400	GLU	-1	-0.844	-0.923	33.338	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	401	TYR	0	-0.004	-0.010	31.721	0.003	0.003	0.000	0.000	0.000	0.000
216	A	402	LYS	1	0.978	0.994	24.065	0.005	0.005	0.000	0.000	0.000	0.000
217	A	403	PHE	0	0.008	0.007	27.949	0.009	0.009	0.000	0.000	0.000	0.000
218	A	404	VAL	0	0.022	0.004	21.520	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	405	GLU	-1	-0.826	-0.903	21.998	0.073	0.073	0.000	0.000	0.000	0.000
220	A	406	ARG	1	0.798	0.877	20.342	-0.127	-0.127	0.000	0.000	0.000	0.000
221	A	407	SER	0	0.012	-0.008	16.220	0.005	0.005	0.000	0.000	0.000	0.000
222	A	408	ILE	0	0.019	0.028	18.283	0.034	0.034	0.000	0.000	0.000	0.000
223	A	409	LYS	1	0.917	0.942	14.328	-0.490	-0.490	0.000	0.000	0.000	0.000
224	A	410	GLY	0	0.065	0.028	15.977	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	411	TYR	0	-0.052	-0.020	17.137	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	412	SER	0	-0.018	-0.019	16.508	0.031	0.031	0.000	0.000	0.000	0.000
227	A	413	ALA	0	-0.013	-0.005	18.931	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	414	ASP	-1	-0.805	-0.890	21.697	-0.074	-0.074	0.000	0.000	0.000	0.000
229	A	415	TYR	0	0.000	0.000	21.946	0.021	0.021	0.000	0.000	0.000	0.000
230	A	416	GLN	0	-0.049	-0.024	26.627	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	417	GLU	-1	-0.822	-0.909	29.682	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	418	ILE	0	-0.025	0.002	31.996	0.005	0.005	0.000	0.000	0.000	0.000
233	A	419	THR	0	-0.040	-0.026	34.657	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	420	THR	0	-0.009	-0.006	38.070	0.000	0.000	0.000	0.000	0.000	0.000
235	A	421	ALA	0	0.011	0.027	38.523	0.001	0.001	0.000	0.000	0.000	0.000
236	A	422	GLY	0	0.021	-0.008	38.555	0.001	0.001	0.000	0.000	0.000	0.000
237	A	423	GLU	-1	-0.948	-0.960	37.045	0.010	0.010	0.000	0.000	0.000	0.000
238	A	424	ILE	0	0.003	0.003	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	425	ALA	0	0.004	0.007	31.856	0.006	0.006	0.000	0.000	0.000	0.000
240	A	426	VAL	0	-0.004	0.000	25.601	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	427	LYS	1	0.912	0.970	26.570	0.042	0.042	0.000	0.000	0.000	0.000
242	A	428	ASN	0	-0.102	-0.093	22.833	0.010	0.010	0.000	0.000	0.000	0.000
243	A	429	TRP	0	0.000	-0.004	21.246	0.000	0.000	0.000	0.000	0.000	0.000
244	A	430	LYS	1	0.910	0.970	20.554	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	431	ASP	-1	-0.755	-0.876	16.908	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	432	GLU	-1	-0.974	-0.998	15.577	0.143	0.143	0.000	0.000	0.000	0.000
247	A	433	ASN	0	-0.032	-0.027	12.132	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	434	PRO	0	-0.088	-0.045	8.168	0.130	0.130	0.000	0.000	0.000	0.000
249	A	435	LYS	1	0.963	0.992	10.829	-0.495	-0.495	0.000	0.000	0.000	0.000
250	A	436	PRO	0	0.036	0.018	11.713	-0.042	-0.042	0.000	0.000	0.000	0.000
251	A	437	LEU	0	-0.109	-0.055	9.067	0.068	0.068	0.000	0.000	0.000	0.000
252	A	438	ASP	-1	-0.873	-0.942	13.109	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	439	PRO	0	-0.059	-0.009	16.028	0.023	0.023	0.000	0.000	0.000	0.000
254	A	440	THR	0	0.060	0.027	16.858	0.014	0.014	0.000	0.000	0.000	0.000
255	A	441	GLU	-1	-0.882	-0.952	19.649	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	442	PRO	0	-0.041	0.000	22.619	0.012	0.012	0.000	0.000	0.000	0.000
257	A	443	LYS	1	0.974	0.988	25.248	0.009	0.009	0.000	0.000	0.000	0.000
258	A	444	VAL	0	-0.036	-0.005	28.944	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	445	VAL	0	0.020	0.015	32.238	0.004	0.004	0.000	0.000	0.000	0.000
260	A	446	THR	0	0.020	0.013	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	447	TYR	0	0.042	0.012	37.237	0.004	0.004	0.000	0.000	0.000	0.000
262	A	448	GLY	0	0.000	0.009	42.436	-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)