FMO DATABASE

FMODB ID: VKRV1

Calculation Name: 3CAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U2Y3

Base Structure: X-ray

Registration Date: 2023-09-26

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5310026.331236
FMO2-HF: Nuclear repulsion	5164251.90225
FMO2-HF: Total energy	-145774.428986
FMO2-MP2: Total energy	-146201.786435

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:119:LEU)

Summations of interaction energy for fragment #1(A:119:LEU)

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.
-17.864	-8.137	7.633	-4.774	-12.589	-0.007

Interaction energy analysis for fragmet #1(A:119:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.002

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	121	GLU	-1	-0.797	-0.898	3.569	-4.616	-2.453	0.000	-1.062	-1.102	0.004
4	A	122	GLY	0	0.052	0.031	6.064	0.230	0.230	0.000	0.000	0.000	0.000
5	A	123	HIS	0	-0.022	0.007	2.707	-4.126	-1.514	1.350	-1.108	-2.854	-0.013
6	A	124	PRO	0	0.068	0.031	4.850	-0.314	-0.207	-0.001	-0.003	-0.103	0.000
7	A	125	LEU	0	-0.017	-0.011	2.441	-0.888	0.102	1.484	-0.414	-2.061	-0.001
8	A	126	LYS	1	0.813	0.897	2.162	2.873	5.076	2.811	-1.428	-3.586	-0.007
9	A	127	THR	0	0.040	0.019	3.430	0.507	0.583	0.042	0.095	-0.213	0.000
10	A	128	LEU	0	-0.030	0.009	6.243	0.288	0.288	0.000	0.000	0.000	0.000
11	A	129	TYR	0	-0.025	-0.024	3.640	-0.060	0.368	0.015	-0.083	-0.361	0.000
12	A	130	GLN	0	-0.087	-0.062	6.998	0.092	0.092	0.000	0.000	0.000	0.000
13	A	131	GLU	-1	-0.701	-0.811	9.104	-0.353	-0.353	0.000	0.000	0.000	0.000
14	A	132	ASN	0	0.004	-0.021	10.162	0.019	0.019	0.000	0.000	0.000	0.000
15	A	133	LYS	1	0.934	0.980	10.777	0.387	0.387	0.000	0.000	0.000	0.000
16	A	134	GLU	-1	-0.830	-0.902	12.599	-0.326	-0.326	0.000	0.000	0.000	0.000
17	A	135	ILE	0	0.003	0.009	14.209	0.032	0.032	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.036	0.002	15.316	0.027	0.027	0.000	0.000	0.000	0.000
19	A	137	LYS	1	0.852	0.907	15.898	0.300	0.300	0.000	0.000	0.000	0.000
20	A	138	ASP	-1	-0.770	-0.835	18.988	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	139	ALA	0	-0.014	-0.007	20.256	0.013	0.013	0.000	0.000	0.000	0.000
22	A	140	GLU	-1	-0.920	-0.977	19.659	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	141	MET	0	-0.026	-0.011	22.991	0.008	0.008	0.000	0.000	0.000	0.000
24	A	142	LEU	0	0.008	0.012	24.704	0.005	0.005	0.000	0.000	0.000	0.000
25	A	143	ASN	0	-0.011	-0.009	25.907	0.009	0.009	0.000	0.000	0.000	0.000
26	A	144	LEU	0	0.021	0.015	27.111	0.005	0.005	0.000	0.000	0.000	0.000
27	A	145	TYR	0	0.040	0.016	28.844	0.002	0.002	0.000	0.000	0.000	0.000
28	A	146	ALA	0	0.017	0.017	30.546	0.002	0.002	0.000	0.000	0.000	0.000
29	A	147	LYS	1	0.853	0.925	28.941	0.010	0.010	0.000	0.000	0.000	0.000
30	A	148	THR	0	0.005	-0.012	32.579	0.003	0.003	0.000	0.000	0.000	0.000
31	A	149	LEU	0	-0.015	0.018	34.836	0.001	0.001	0.000	0.000	0.000	0.000
32	A	150	ALA	0	-0.024	-0.014	36.588	0.001	0.001	0.000	0.000	0.000	0.000
33	A	151	THR	0	-0.023	0.002	38.030	0.003	0.003	0.000	0.000	0.000	0.000
34	A	152	THR	0	-0.046	-0.014	38.426	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	153	LYS	1	0.854	0.926	41.100	0.031	0.031	0.000	0.000	0.000	0.000
36	A	154	ASP	-1	-0.844	-0.934	43.603	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	155	GLU	-1	-0.771	-0.883	43.285	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	156	ARG	1	0.870	0.938	40.484	0.058	0.058	0.000	0.000	0.000	0.000
39	A	157	MET	0	-0.059	-0.026	38.348	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	158	ARG	1	0.871	0.914	38.623	0.031	0.031	0.000	0.000	0.000	0.000
41	A	159	GLU	-1	-0.870	-0.949	38.555	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	160	GLU	-1	-0.902	-0.935	35.932	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	161	ILE	0	-0.023	-0.019	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	162	LEU	0	-0.014	-0.014	33.635	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	163	GLY	0	0.043	0.033	34.326	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	164	VAL	0	0.002	0.002	29.013	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	165	LEU	0	-0.037	-0.027	29.608	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	166	GLU	-1	-0.848	-0.916	30.003	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	167	GLU	-1	-0.936	-0.958	27.887	-0.133	-0.133	0.000	0.000	0.000	0.000
50	A	168	ILE	0	-0.018	-0.012	24.485	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	169	VAL	0	-0.002	-0.006	25.135	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	170	SER	0	-0.007	-0.008	26.494	0.001	0.001	0.000	0.000	0.000	0.000
53	A	171	SER	0	-0.038	-0.021	21.607	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	172	LEU	0	0.022	0.006	20.952	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	173	ARG	1	0.909	0.961	22.372	0.099	0.099	0.000	0.000	0.000	0.000
56	A	174	MET	0	-0.028	-0.017	20.848	0.002	0.002	0.000	0.000	0.000	0.000
57	A	175	VAL	0	0.010	0.023	17.062	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	176	GLY	0	0.004	-0.008	18.112	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	177	PHE	0	-0.019	-0.011	20.109	0.007	0.007	0.000	0.000	0.000	0.000
60	A	178	THR	0	0.035	0.023	16.446	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	179	HIS	1	0.795	0.891	10.449	0.221	0.221	0.000	0.000	0.000	0.000
62	A	180	TYR	0	0.006	-0.013	14.174	0.009	0.009	0.000	0.000	0.000	0.000
63	A	181	ASN	0	0.022	0.021	16.620	0.034	0.034	0.000	0.000	0.000	0.000
64	A	182	ARG	1	0.802	0.855	10.194	0.526	0.526	0.000	0.000	0.000	0.000
65	A	183	GLH	0	-0.071	-0.051	11.761	0.034	0.034	0.000	0.000	0.000	0.000
66	A	184	GLU	-1	-0.720	-0.837	14.057	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	185	MET	0	-0.022	0.000	17.543	0.024	0.024	0.000	0.000	0.000	0.000
68	A	186	LEU	0	-0.030	-0.011	13.844	0.007	0.007	0.000	0.000	0.000	0.000
69	A	187	ILE	0	-0.023	-0.017	9.655	0.022	0.022	0.000	0.000	0.000	0.000
70	A	188	PHE	0	-0.032	-0.015	13.666	0.054	0.054	0.000	0.000	0.000	0.000
71	A	189	PRO	0	0.094	0.055	16.459	0.034	0.034	0.000	0.000	0.000	0.000
72	A	190	TYR	0	-0.022	-0.036	13.628	0.012	0.012	0.000	0.000	0.000	0.000
73	A	191	ILE	0	-0.038	-0.017	13.305	0.054	0.054	0.000	0.000	0.000	0.000
74	A	192	GLU	-1	-0.897	-0.953	15.998	0.075	0.075	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.817	0.915	18.877	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	194	ARG	1	0.780	0.864	12.976	-0.326	-0.326	0.000	0.000	0.000	0.000
77	A	195	GLY	0	0.055	0.041	18.784	0.023	0.023	0.000	0.000	0.000	0.000
78	A	196	LEU	0	-0.056	-0.035	15.533	0.002	0.002	0.000	0.000	0.000	0.000
79	A	197	THR	0	0.089	0.033	19.041	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	198	VAL	0	0.009	0.007	21.031	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	199	ILE	0	-0.012	0.001	15.363	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	200	ALA	0	0.056	0.041	18.033	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	201	THR	0	0.015	-0.003	18.904	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	202	VAL	0	-0.043	-0.005	20.796	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	203	LEU	0	-0.021	-0.019	14.814	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	204	TRP	0	0.027	0.013	19.063	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	205	THR	0	-0.049	-0.036	21.175	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.832	0.895	20.945	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	207	HIS	1	0.787	0.881	15.976	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	208	ASP	-1	-0.804	-0.891	21.187	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	209	GLU	-1	-0.855	-0.904	24.750	0.043	0.043	0.000	0.000	0.000	0.000
92	A	210	ILE	0	0.018	0.006	20.640	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	211	ARG	1	0.758	0.832	20.413	0.051	0.051	0.000	0.000	0.000	0.000
94	A	212	ALA	0	-0.048	-0.021	25.078	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	213	MET	0	-0.037	-0.013	26.704	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	214	ILE	0	0.029	0.014	22.737	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	215	LYS	1	0.931	0.965	27.328	0.040	0.040	0.000	0.000	0.000	0.000
98	A	216	GLN	0	-0.013	-0.015	30.108	0.000	0.000	0.000	0.000	0.000	0.000
99	A	217	LEU	0	0.027	0.020	28.222	0.001	0.001	0.000	0.000	0.000	0.000
100	A	218	ALA	0	0.025	0.009	30.270	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	219	GLU	-1	-0.866	-0.903	32.135	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	220	LEU	0	-0.003	-0.010	34.715	0.001	0.001	0.000	0.000	0.000	0.000
103	A	221	LEU	0	-0.002	0.014	32.459	0.001	0.001	0.000	0.000	0.000	0.000
104	A	222	ARG	1	0.850	0.914	35.930	0.047	0.047	0.000	0.000	0.000	0.000
105	A	223	LYS	1	0.829	0.905	37.732	0.033	0.033	0.000	0.000	0.000	0.000
106	A	224	ARG	1	0.841	0.911	37.333	0.061	0.061	0.000	0.000	0.000	0.000
107	A	225	GLU	-1	-0.938	-0.963	41.165	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	226	GLU	-1	-0.967	-0.984	43.735	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	227	MET	0	-0.082	-0.020	41.084	0.004	0.004	0.000	0.000	0.000	0.000
110	A	228	PRO	0	0.017	0.008	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	229	TRP	0	0.086	0.026	40.384	0.000	0.000	0.000	0.000	0.000	0.000
112	A	230	GLU	-1	-0.878	-0.960	43.015	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	231	GLU	-1	-0.893	-0.926	43.024	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	232	PHE	0	0.042	0.008	37.099	0.001	0.001	0.000	0.000	0.000	0.000
115	A	233	VAL	0	0.019	0.013	38.427	0.000	0.000	0.000	0.000	0.000	0.000
116	A	234	GLU	-1	-0.767	-0.873	37.595	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	235	LYS	1	0.826	0.907	37.606	0.017	0.017	0.000	0.000	0.000	0.000
118	A	236	PHE	0	-0.015	-0.013	31.354	0.001	0.001	0.000	0.000	0.000	0.000
119	A	237	LYS	1	0.837	0.902	33.202	0.007	0.007	0.000	0.000	0.000	0.000
120	A	238	ALA	0	-0.026	-0.007	32.553	0.003	0.003	0.000	0.000	0.000	0.000
121	A	239	LYS	1	0.830	0.921	30.688	0.008	0.008	0.000	0.000	0.000	0.000
122	A	240	ALA	0	0.022	-0.001	29.115	0.000	0.000	0.000	0.000	0.000	0.000
123	A	241	GLY	0	-0.009	-0.001	27.767	0.000	0.000	0.000	0.000	0.000	0.000
124	A	242	GLU	-1	-0.859	-0.929	27.428	0.012	0.012	0.000	0.000	0.000	0.000
125	A	243	VAL	0	0.004	-0.006	24.820	0.006	0.006	0.000	0.000	0.000	0.000
126	A	244	ALA	0	0.022	0.012	23.377	0.000	0.000	0.000	0.000	0.000	0.000
127	A	245	PHE	0	-0.002	0.021	22.352	0.007	0.007	0.000	0.000	0.000	0.000
128	A	246	ALA	0	0.026	0.003	22.175	0.013	0.013	0.000	0.000	0.000	0.000
129	A	247	LEU	0	-0.015	-0.007	19.476	0.008	0.008	0.000	0.000	0.000	0.000
130	A	248	SER	0	0.001	-0.027	18.032	0.001	0.001	0.000	0.000	0.000	0.000
131	A	249	ASP	-1	-0.826	-0.893	17.528	0.149	0.149	0.000	0.000	0.000	0.000
132	A	250	MET	0	-0.046	-0.001	16.168	0.039	0.039	0.000	0.000	0.000	0.000
133	A	251	VAL	0	0.022	0.013	12.576	0.030	0.030	0.000	0.000	0.000	0.000
134	A	252	PHE	0	-0.009	0.003	12.759	0.064	0.064	0.000	0.000	0.000	0.000
135	A	253	ARG	1	0.867	0.902	13.619	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	254	GLU	-1	-0.737	-0.834	11.134	0.054	0.054	0.000	0.000	0.000	0.000
137	A	255	ASN	0	0.014	-0.004	8.781	0.049	0.049	0.000	0.000	0.000	0.000
138	A	256	ASN	0	-0.056	-0.024	8.828	0.264	0.264	0.000	0.000	0.000	0.000
139	A	257	ILE	0	0.011	0.022	11.375	0.052	0.052	0.000	0.000	0.000	0.000
140	A	258	PHE	0	-0.002	0.008	11.220	0.068	0.068	0.000	0.000	0.000	0.000
141	A	259	TYR	0	0.011	-0.031	5.712	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	260	PRO	0	0.002	0.002	6.334	0.240	0.240	0.000	0.000	0.000	0.000
143	A	261	THR	0	0.024	0.001	7.731	0.086	0.086	0.000	0.000	0.000	0.000
144	A	262	LEU	0	-0.024	-0.010	7.230	0.023	0.023	0.000	0.000	0.000	0.000
145	A	263	LYS	1	0.907	0.958	2.170	-12.979	-11.831	1.932	-0.771	-2.309	0.010
146	A	264	ALA	0	-0.038	-0.010	5.721	0.202	0.202	0.000	0.000	0.000	0.000
147	A	265	LEU	0	-0.032	-0.008	8.808	-0.120	-0.120	0.000	0.000	0.000	0.000
148	A	266	LEU	0	-0.034	-0.002	8.077	-0.104	-0.104	0.000	0.000	0.000	0.000
149	A	267	SER	0	-0.012	-0.031	8.096	0.166	0.166	0.000	0.000	0.000	0.000
150	A	268	GLU	-1	-0.912	-0.978	7.122	0.213	0.213	0.000	0.000	0.000	0.000
151	A	269	GLY	0	0.089	0.035	8.972	-0.181	-0.181	0.000	0.000	0.000	0.000
152	A	270	GLU	-1	-0.721	-0.790	10.843	0.223	0.223	0.000	0.000	0.000	0.000
153	A	271	TRP	0	0.016	-0.006	5.980	-0.316	-0.316	0.000	0.000	0.000	0.000
154	A	272	LYS	1	0.820	0.916	8.555	0.114	0.114	0.000	0.000	0.000	0.000
155	A	273	ALA	0	-0.023	-0.005	10.889	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	274	ILE	0	-0.016	-0.011	10.165	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	275	LYS	1	0.902	0.948	9.357	0.958	0.958	0.000	0.000	0.000	0.000
158	A	276	MET	0	-0.062	-0.029	11.209	0.021	0.021	0.000	0.000	0.000	0.000
159	A	277	GLN	0	0.005	0.008	14.652	0.040	0.040	0.000	0.000	0.000	0.000
160	A	278	GLU	-1	-0.822	-0.879	10.468	-0.804	-0.804	0.000	0.000	0.000	0.000
161	A	279	ASP	-1	-0.881	-0.952	14.852	-0.497	-0.497	0.000	0.000	0.000	0.000
162	A	280	GLU	-1	-0.970	-0.975	17.498	-0.180	-0.180	0.000	0.000	0.000	0.000
163	A	281	ILE	0	-0.093	-0.031	17.139	0.029	0.029	0.000	0.000	0.000	0.000
164	A	282	GLY	0	0.031	0.023	17.105	0.020	0.020	0.000	0.000	0.000	0.000
165	A	283	TYR	0	-0.071	-0.083	11.303	0.000	0.000	0.000	0.000	0.000	0.000
166	A	284	TYR	0	-0.069	-0.064	14.451	0.041	0.041	0.000	0.000	0.000	0.000
167	A	285	LYS	1	0.851	0.895	14.678	0.188	0.188	0.000	0.000	0.000	0.000
168	A	286	VAL	0	0.016	0.004	10.388	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	287	LYS	1	0.885	0.941	13.654	0.539	0.539	0.000	0.000	0.000	0.000
170	A	288	PRO	0	-0.013	0.017	9.638	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	289	PRO	0	0.020	0.014	9.286	0.118	0.118	0.000	0.000	0.000	0.000
172	A	290	GLU	-1	-0.879	-0.951	10.630	-0.749	-0.749	0.000	0.000	0.000	0.000
173	A	291	TRP	0	-0.020	-0.040	6.303	-0.361	-0.361	0.000	0.000	0.000	0.000
174	A	292	ASP	-1	-0.784	-0.891	9.814	-0.267	-0.267	0.000	0.000	0.000	0.000
175	A	293	PRO	0	-0.089	-0.031	8.382	-0.102	-0.102	0.000	0.000	0.000	0.000
176	A	294	GLY	0	0.048	0.017	10.037	0.095	0.095	0.000	0.000	0.000	0.000
177	A	295	GLU	-1	-0.979	-0.992	13.601	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	296	ASP	-1	-0.935	-0.962	16.294	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	297	VAL	0	-0.027	0.004	11.768	0.051	0.051	0.000	0.000	0.000	0.000
180	A	298	LYS	1	0.873	0.915	15.044	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	299	PRO	0	-0.018	-0.018	14.422	0.031	0.031	0.000	0.000	0.000	0.000
182	A	300	LEU	0	-0.047	-0.023	14.509	0.024	0.024	0.000	0.000	0.000	0.000
183	A	301	HIS	1	0.928	0.969	15.383	0.086	0.086	0.000	0.000	0.000	0.000
184	A	302	PRO	0	0.052	0.023	17.222	0.026	0.026	0.000	0.000	0.000	0.000
185	A	303	TRP	0	0.017	-0.015	18.472	0.023	0.023	0.000	0.000	0.000	0.000
186	A	304	GLU	-1	-0.848	-0.906	19.103	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	305	ILE	0	-0.038	0.004	15.409	0.010	0.010	0.000	0.000	0.000	0.000
188	A	306	ASN	0	0.019	-0.007	17.825	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	307	PRO	0	-0.041	-0.012	17.668	0.035	0.035	0.000	0.000	0.000	0.000
190	A	308	GLU	-1	-0.865	-0.915	18.771	0.204	0.204	0.000	0.000	0.000	0.000
191	A	309	LEU	0	0.008	0.014	15.778	0.038	0.038	0.000	0.000	0.000	0.000
192	A	310	ASN	0	0.001	-0.002	18.692	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	311	VAL	0	0.055	0.000	20.128	0.022	0.022	0.000	0.000	0.000	0.000
194	A	312	GLU	-1	-0.904	-0.948	18.311	0.492	0.492	0.000	0.000	0.000	0.000
195	A	313	GLN	0	0.041	0.029	14.108	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	314	LEU	0	-0.013	-0.007	16.945	0.024	0.024	0.000	0.000	0.000	0.000
197	A	315	LEU	0	-0.034	-0.031	19.458	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	316	THR	0	-0.046	-0.023	14.119	0.017	0.017	0.000	0.000	0.000	0.000
199	A	317	LEU	0	-0.051	-0.007	14.819	0.074	0.074	0.000	0.000	0.000	0.000
200	A	318	PRO	0	0.041	0.034	13.045	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	319	LYS	1	0.978	0.987	15.884	-0.335	-0.335	0.000	0.000	0.000	0.000
202	A	320	GLU	-1	-0.871	-0.955	17.264	0.353	0.353	0.000	0.000	0.000	0.000
203	A	321	VAL	0	-0.010	-0.007	14.918	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	322	GLN	0	-0.019	-0.010	18.359	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	323	GLN	0	-0.058	-0.037	21.140	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	324	ALA	0	-0.018	-0.007	20.910	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	325	LEU	0	0.006	0.015	21.078	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	326	ARG	1	0.889	0.943	24.337	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	327	GLY	0	-0.002	0.008	26.997	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	328	GLN	0	-0.050	-0.031	27.451	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	329	PRO	0	-0.013	-0.008	25.886	0.012	0.012	0.000	0.000	0.000	0.000
212	A	330	LEU	0	-0.005	0.003	19.738	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	331	GLU	-1	-0.936	-0.953	23.899	0.118	0.118	0.000	0.000	0.000	0.000
214	A	332	PHE	0	-0.025	-0.015	20.223	0.002	0.002	0.000	0.000	0.000	0.000
215	A	333	ASP	-1	-0.793	-0.871	22.644	0.064	0.064	0.000	0.000	0.000	0.000
216	A	334	LYS	1	0.835	0.883	23.163	-0.154	-0.154	0.000	0.000	0.000	0.000
217	A	335	THR	0	-0.042	-0.032	25.375	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	336	GLN	0	-0.001	0.005	25.970	0.003	0.003	0.000	0.000	0.000	0.000
219	A	337	LEU	0	0.007	0.006	25.302	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	338	LYS	1	0.906	0.975	28.107	0.005	0.005	0.000	0.000	0.000	0.000
221	A	339	ARG	1	0.742	0.791	29.917	0.006	0.006	0.000	0.000	0.000	0.000
222	A	340	GLU	-1	-0.970	-0.993	33.467	0.014	0.014	0.000	0.000	0.000	0.000
223	A	341	GLU	-1	-0.929	-0.968	36.210	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	342	ASP	-1	-0.871	-0.889	33.014	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	343	ILE	0	-0.049	-0.041	35.044	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	344	ASP	-1	-0.845	-0.917	28.656	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	345	LEU	0	-0.042	-0.030	31.242	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	346	GLY	0	0.005	0.026	27.872	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	347	THR	0	-0.037	-0.029	26.390	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	348	GLY	0	-0.002	-0.005	27.725	0.004	0.004	0.000	0.000	0.000	0.000
231	A	349	TYR	0	-0.085	-0.062	26.450	0.001	0.001	0.000	0.000	0.000	0.000
232	A	350	LEU	0	-0.003	0.010	31.517	0.003	0.003	0.000	0.000	0.000	0.000
233	A	351	ASN	0	0.112	0.067	35.201	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	352	ILE	0	0.016	-0.022	38.412	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	353	GLU	-1	-0.957	-0.980	41.885	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	354	GLU	-1	-0.730	-0.833	36.716	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	355	LEU	0	0.001	0.001	37.449	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	356	LYS	1	0.885	0.937	40.590	0.010	0.010	0.000	0.000	0.000	0.000
239	A	357	ALA	0	0.032	0.026	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	358	ILE	0	0.015	0.007	37.195	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	359	PHE	0	-0.039	-0.044	41.255	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	360	GLU	-1	-0.974	-0.977	43.691	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	361	ALA	0	0.001	0.009	42.837	0.000	0.000	0.000	0.000	0.000	0.000
244	A	362	LEU	0	-0.059	-0.016	40.016	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	363	PRO	0	0.000	0.007	43.118	0.001	0.001	0.000	0.000	0.000	0.000
246	A	364	VAL	0	-0.067	-0.044	43.855	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	365	ASP	-1	-0.773	-0.868	46.667	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	366	VAL	0	-0.010	-0.029	44.306	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	367	THR	0	-0.029	-0.041	47.709	0.004	0.004	0.000	0.000	0.000	0.000
250	A	368	PHE	0	-0.013	-0.009	44.234	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	369	ILE	0	-0.020	-0.006	47.719	0.003	0.003	0.000	0.000	0.000	0.000
252	A	370	ASP	-1	-0.725	-0.845	47.325	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	371	LYS	1	0.981	0.973	43.842	0.055	0.055	0.000	0.000	0.000	0.000
254	A	372	ASP	-1	-0.891	-0.910	48.831	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	373	ASP	-1	-0.890	-0.950	51.489	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	374	ARG	1	0.845	0.921	52.253	0.033	0.033	0.000	0.000	0.000	0.000
257	A	375	VAL	0	-0.025	-0.010	51.532	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	376	ARG	1	0.854	0.907	46.456	0.036	0.036	0.000	0.000	0.000	0.000
259	A	377	PHE	0	0.014	0.003	44.903	0.001	0.001	0.000	0.000	0.000	0.000
260	A	378	PHE	0	-0.023	-0.002	48.776	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	379	SER	0	0.047	0.047	46.874	0.001	0.001	0.000	0.000	0.000	0.000
262	A	380	PRO	0	-0.022	-0.017	47.177	0.000	0.000	0.000	0.000	0.000	0.000
263	A	381	GLY	0	0.117	0.065	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	382	GLU	-1	-0.994	-0.996	51.876	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	383	ARG	1	0.843	0.930	50.450	0.025	0.025	0.000	0.000	0.000	0.000
266	A	384	ILE	0	-0.096	-0.054	53.097	0.001	0.001	0.000	0.000	0.000	0.000
267	A	385	PHE	0	-0.052	-0.029	55.410	0.001	0.001	0.000	0.000	0.000	0.000
268	A	386	THR	0	0.047	0.021	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	387	ARG	1	0.835	0.905	53.801	0.027	0.027	0.000	0.000	0.000	0.000
270	A	388	THR	0	0.033	0.014	56.876	0.001	0.001	0.000	0.000	0.000	0.000
271	A	389	PRO	0	0.113	0.030	55.922	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	390	SER	0	-0.006	0.011	57.001	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	391	VAL	0	-0.067	-0.030	55.420	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	392	LEU	0	-0.008	-0.005	51.766	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	393	GLY	0	0.030	0.019	54.108	0.001	0.001	0.000	0.000	0.000	0.000
276	A	394	ARG	1	0.864	0.924	55.300	0.023	0.023	0.000	0.000	0.000	0.000
277	A	395	PRO	0	0.037	0.014	56.337	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	396	VAL	0	0.105	0.036	54.555	0.001	0.001	0.000	0.000	0.000	0.000
279	A	397	GLN	0	-0.028	-0.022	56.448	0.002	0.002	0.000	0.000	0.000	0.000
280	A	398	LEU	0	-0.018	-0.016	60.007	0.001	0.001	0.000	0.000	0.000	0.000
281	A	399	CYS	0	-0.103	-0.019	57.044	0.002	0.002	0.000	0.000	0.000	0.000
282	A	400	HIS	0	-0.014	0.016	56.643	0.000	0.000	0.000	0.000	0.000	0.000
283	A	401	PRO	0	0.026	-0.005	62.055	0.000	0.000	0.000	0.000	0.000	0.000
284	A	402	PRO	0	0.112	0.037	64.585	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	403	LYS	1	0.943	0.980	66.191	0.024	0.024	0.000	0.000	0.000	0.000
286	A	404	SER	0	-0.013	-0.013	61.714	0.000	0.000	0.000	0.000	0.000	0.000
287	A	405	VAL	0	0.042	0.033	61.265	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	406	TYR	0	0.033	0.014	60.699	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	407	VAL	0	0.002	-0.009	57.972	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	408	VAL	0	0.065	0.037	56.137	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	409	ASN	0	0.058	0.012	55.839	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	410	LYS	1	0.886	0.951	56.333	0.039	0.039	0.000	0.000	0.000	0.000
293	A	411	ILE	0	-0.028	-0.007	51.982	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	412	LEU	0	0.035	0.026	51.096	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	413	LYS	1	0.871	0.922	51.327	0.047	0.047	0.000	0.000	0.000	0.000
296	A	414	ALA	0	-0.030	-0.021	51.879	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	415	PHE	0	-0.045	-0.019	48.063	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	416	LYS	1	0.861	0.933	47.113	0.044	0.044	0.000	0.000	0.000	0.000
299	A	417	GLU	-1	-0.783	-0.854	47.694	-0.055	-0.055	0.000	0.000	0.000	0.000
300	A	418	GLY	0	0.045	0.038	46.228	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	419	ARG	1	0.809	0.903	46.797	0.054	0.054	0.000	0.000	0.000	0.000
302	A	420	LYS	1	0.870	0.912	48.279	0.062	0.062	0.000	0.000	0.000	0.000
303	A	421	LYS	1	1.014	1.001	39.592	0.090	0.090	0.000	0.000	0.000	0.000
304	A	422	GLU	-1	-0.797	-0.885	45.001	-0.061	-0.061	0.000	0.000	0.000	0.000
305	A	423	ALA	0	-0.053	-0.017	47.456	0.001	0.001	0.000	0.000	0.000	0.000
306	A	424	THR	0	-0.002	0.001	49.060	0.001	0.001	0.000	0.000	0.000	0.000
307	A	425	PHE	0	-0.040	-0.016	51.731	0.001	0.001	0.000	0.000	0.000	0.000
308	A	426	TRP	0	0.048	0.016	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	427	LEU	0	-0.045	-0.008	55.959	0.001	0.001	0.000	0.000	0.000	0.000
310	A	428	ARG	1	0.959	0.991	58.209	0.023	0.023	0.000	0.000	0.000	0.000
311	A	429	LEU	0	-0.023	-0.015	59.327	0.000	0.000	0.000	0.000	0.000	0.000
312	A	430	ARG	1	0.937	0.962	61.109	0.018	0.018	0.000	0.000	0.000	0.000
313	A	431	GLU	-1	-0.847	-0.938	59.008	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	432	LYS	1	0.955	1.006	56.609	0.019	0.019	0.000	0.000	0.000	0.000
315	A	433	TYR	0	-0.068	-0.045	54.781	0.000	0.000	0.000	0.000	0.000	0.000
316	A	434	VAL	0	0.005	0.012	54.025	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	435	TYR	0	0.007	-0.007	47.425	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	436	ILE	0	0.004	-0.006	51.133	0.000	0.000	0.000	0.000	0.000	0.000
319	A	437	LYS	1	0.855	0.920	44.526	0.058	0.058	0.000	0.000	0.000	0.000
320	A	438	TYR	0	-0.045	-0.037	48.512	0.001	0.001	0.000	0.000	0.000	0.000
321	A	439	VAL	0	0.036	0.003	42.908	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	440	PRO	0	-0.049	-0.007	43.961	0.003	0.003	0.000	0.000	0.000	0.000
323	A	441	LEU	0	0.006	-0.002	40.426	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	442	PHE	0	-0.006	-0.019	38.663	0.003	0.003	0.000	0.000	0.000	0.000
325	A	443	ASN	0	-0.030	-0.033	36.870	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	444	GLU	-1	-0.837	-0.924	30.451	-0.113	-0.113	0.000	0.000	0.000	0.000
327	A	445	LYS	1	0.824	0.899	33.648	0.080	0.080	0.000	0.000	0.000	0.000
328	A	446	GLY	0	0.023	0.026	35.491	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	447	GLU	-1	-0.867	-0.894	37.773	-0.076	-0.076	0.000	0.000	0.000	0.000
330	A	448	TYR	0	-0.017	-0.016	40.758	0.002	0.002	0.000	0.000	0.000	0.000
331	A	449	ILE	0	-0.022	-0.036	39.555	0.003	0.003	0.000	0.000	0.000	0.000
332	A	450	GLY	0	0.035	0.013	43.555	0.004	0.004	0.000	0.000	0.000	0.000
333	A	451	THR	0	-0.084	-0.045	45.335	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	452	LEU	0	0.030	0.027	42.555	0.003	0.003	0.000	0.000	0.000	0.000
335	A	453	GLU	-1	-0.792	-0.846	46.421	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	454	MET	0	0.008	0.000	43.958	0.000	0.000	0.000	0.000	0.000	0.000
337	A	455	THR	0	-0.029	-0.019	47.966	0.000	0.000	0.000	0.000	0.000	0.000
338	A	456	MET	0	0.062	0.044	45.728	0.000	0.000	0.000	0.000	0.000	0.000
339	A	457	ASP	-1	-0.774	-0.886	50.384	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	458	ILE	0	-0.001	-0.012	48.914	0.000	0.000	0.000	0.000	0.000	0.000
341	A	459	ALA	0	-0.015	-0.023	51.057	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	460	PRO	0	-0.028	-0.028	50.038	0.001	0.001	0.000	0.000	0.000	0.000
343	A	461	TYR	0	0.040	0.023	45.404	0.000	0.000	0.000	0.000	0.000	0.000
344	A	462	LYS	1	0.899	0.954	48.942	0.035	0.035	0.000	0.000	0.000	0.000
345	A	463	LYS	1	0.939	0.992	51.611	0.020	0.020	0.000	0.000	0.000	0.000
346	A	464	ILE	0	-0.041	-0.008	45.421	0.002	0.002	0.000	0.000	0.000	0.000
347	A	465	GLU	-1	-0.901	-0.950	48.355	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	466	GLY	0	-0.043	-0.011	46.410	0.002	0.002	0.000	0.000	0.000	0.000
349	A	467	GLU	-1	-0.794	-0.873	39.774	-0.040	-0.040	0.000	0.000	0.000	0.000
350	A	468	LYS	1	0.879	0.947	42.529	0.015	0.015	0.000	0.000	0.000	0.000
351	A	469	ARG	1	0.813	0.869	35.130	0.036	0.036	0.000	0.000	0.000	0.000
352	A	470	LEU	0	0.003	0.007	38.811	0.002	0.002	0.000	0.000	0.000	0.000
353	A	471	LEU	0	0.006	-0.018	40.309	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	472	ASP	-1	-0.926	-0.962	43.499	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	473	TRP	0	0.010	0.025	42.176	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:119:LEU)