FMO DATABASE

FMODB ID: 5JV7Z

Calculation Name: 2X4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X4L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L074

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4069512.161201
FMO2-HF: Nuclear repulsion	3958335.399247
FMO2-HF: Total energy	-111176.761954
FMO2-MP2: Total energy	-111506.964077

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:52:PRO)

Summations of interaction energy for fragment #1(A:52:PRO)

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.
-7.006	-0.518	4.976	-4.701	-6.764	-0.035

Interaction energy analysis for fragmet #1(A:52:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.029

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	54	SER	0	-0.029	-0.033	3.857	-0.379	1.224	-0.016	-0.779	-0.808	0.001
4	A	55	PHE	0	0.060	0.043	6.207	0.090	0.090	0.000	0.000	0.000	0.000
5	A	56	LYS	1	0.844	0.918	10.004	0.387	0.387	0.000	0.000	0.000	0.000
6	A	57	ASP	-1	-0.688	-0.803	13.065	-0.213	-0.213	0.000	0.000	0.000	0.000
7	A	58	ASP	-1	-0.762	-0.857	16.175	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	59	ARG	1	0.793	0.898	17.220	0.203	0.203	0.000	0.000	0.000	0.000
9	A	60	GLY	0	0.000	0.014	18.189	0.008	0.008	0.000	0.000	0.000	0.000
10	A	61	THR	0	-0.054	-0.025	15.623	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	62	THR	0	-0.024	-0.049	9.671	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	63	VAL	0	0.039	0.043	9.288	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	64	LYS	1	0.882	0.925	5.733	0.502	0.502	0.000	0.000	0.000	0.000
14	A	65	LEU	0	0.007	0.012	4.731	0.202	0.358	-0.001	-0.026	-0.130	0.000
15	A	66	ASP	-1	-0.880	-0.937	2.703	-4.695	-1.890	1.571	-2.000	-2.377	-0.021
16	A	67	LYS	1	0.780	0.865	2.459	-1.601	0.782	3.434	-2.650	-3.166	-0.015
17	A	68	VAL	0	0.072	0.030	3.058	-1.622	-2.081	-0.012	0.754	-0.283	0.000
18	A	69	PRO	0	-0.050	0.005	5.651	0.265	0.265	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.027	-0.003	8.594	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	71	ASN	0	-0.066	-0.022	11.472	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	72	ILE	0	0.042	0.029	11.928	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	73	VAL	0	-0.012	-0.003	14.501	0.017	0.017	0.000	0.000	0.000	0.000
23	A	74	ALA	0	-0.002	-0.009	17.601	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	75	PHE	0	0.034	0.027	19.937	0.011	0.011	0.000	0.000	0.000	0.000
25	A	76	THR	0	0.003	-0.020	23.008	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	77	GLY	0	0.084	0.047	24.888	0.003	0.003	0.000	0.000	0.000	0.000
27	A	78	VAL	0	-0.060	-0.034	19.287	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.008	-0.001	20.400	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	80	ALA	0	0.034	0.028	21.473	0.009	0.009	0.000	0.000	0.000	0.000
30	A	81	ALA	0	-0.009	-0.006	21.904	0.003	0.003	0.000	0.000	0.000	0.000
31	A	82	LEU	0	-0.022	-0.023	16.039	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	83	PHE	0	0.039	0.026	19.219	0.013	0.013	0.000	0.000	0.000	0.000
33	A	84	ASP	-1	-0.747	-0.836	21.286	0.000	0.000	0.000	0.000	0.000	0.000
34	A	85	TYR	0	-0.066	-0.036	18.209	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	86	GLY	0	-0.011	0.001	18.182	0.003	0.003	0.000	0.000	0.000	0.000
36	A	87	VAL	0	-0.048	-0.023	14.046	0.032	0.032	0.000	0.000	0.000	0.000
37	A	88	GLU	-1	-0.841	-0.914	16.456	0.158	0.158	0.000	0.000	0.000	0.000
38	A	89	VAL	0	-0.011	-0.014	15.983	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	90	LYS	1	0.868	0.919	15.306	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	91	GLY	0	0.011	-0.006	19.300	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	92	VAL	0	-0.005	0.000	20.861	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	93	PHE	0	-0.022	-0.009	21.123	0.003	0.003	0.000	0.000	0.000	0.000
43	A	94	GLY	0	0.086	0.045	26.000	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	95	PRO	0	-0.036	-0.003	28.912	0.006	0.006	0.000	0.000	0.000	0.000
45	A	96	THR	0	-0.004	0.003	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	97	THR	0	0.039	0.020	30.679	0.004	0.004	0.000	0.000	0.000	0.000
47	A	98	THR	0	-0.002	0.010	33.950	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.946	0.956	37.694	0.000	0.000	0.000	0.000	0.000	0.000
49	A	100	ASP	-1	-0.860	-0.912	40.337	0.010	0.010	0.000	0.000	0.000	0.000
50	A	101	GLY	0	-0.007	-0.007	36.999	0.001	0.001	0.000	0.000	0.000	0.000
51	A	102	LYS	1	0.839	0.921	36.029	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	103	PRO	0	0.074	0.027	31.233	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.848	-0.927	32.105	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	105	VAL	0	0.011	0.013	32.292	0.001	0.001	0.000	0.000	0.000	0.000
55	A	106	GLN	0	-0.075	-0.060	29.271	0.000	0.000	0.000	0.000	0.000	0.000
56	A	107	ALA	0	-0.017	-0.013	27.822	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	108	GLY	0	-0.017	-0.011	27.790	0.003	0.003	0.000	0.000	0.000	0.000
58	A	109	ASP	-1	-0.872	-0.937	27.403	0.011	0.011	0.000	0.000	0.000	0.000
59	A	110	LEU	0	-0.056	-0.013	23.126	0.008	0.008	0.000	0.000	0.000	0.000
60	A	111	ASP	-1	-0.841	-0.929	25.333	0.067	0.067	0.000	0.000	0.000	0.000
61	A	112	VAL	0	-0.044	-0.050	26.146	0.004	0.004	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.993	-0.969	28.416	0.051	0.051	0.000	0.000	0.000	0.000
63	A	114	LYS	1	0.829	0.912	20.571	-0.135	-0.135	0.000	0.000	0.000	0.000
64	A	115	VAL	0	-0.064	-0.011	22.205	0.009	0.009	0.000	0.000	0.000	0.000
65	A	116	THR	0	0.011	-0.010	23.450	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	117	VAL	0	0.031	0.020	24.667	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	118	LEU	0	-0.065	-0.028	22.241	0.001	0.001	0.000	0.000	0.000	0.000
68	A	119	GLY	0	0.013	-0.014	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	120	ASN	0	0.011	-0.006	29.184	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.836	-0.901	31.669	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	122	TRP	0	0.013	0.009	30.681	0.000	0.000	0.000	0.000	0.000	0.000
72	A	123	GLY	0	-0.015	0.004	30.005	0.001	0.001	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.791	0.876	29.898	0.016	0.016	0.000	0.000	0.000	0.000
74	A	125	LEU	0	0.048	0.018	22.824	0.000	0.000	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.036	-0.016	27.386	0.002	0.002	0.000	0.000	0.000	0.000
76	A	127	VAL	0	0.059	0.010	24.238	0.005	0.005	0.000	0.000	0.000	0.000
77	A	128	GLU	-1	-0.887	-0.925	24.455	0.022	0.022	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.925	0.964	25.103	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	130	TYR	0	0.024	0.023	18.674	0.011	0.011	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.014	0.003	20.678	0.009	0.009	0.000	0.000	0.000	0.000
81	A	132	SER	0	-0.119	-0.081	20.692	0.015	0.015	0.000	0.000	0.000	0.000
82	A	133	LEU	0	-0.017	-0.008	19.132	0.012	0.012	0.000	0.000	0.000	0.000
83	A	134	ALA	0	-0.031	-0.008	16.376	0.023	0.023	0.000	0.000	0.000	0.000
84	A	135	PRO	0	-0.006	0.011	15.093	0.034	0.034	0.000	0.000	0.000	0.000
85	A	136	GLU	-1	-0.744	-0.860	9.460	0.482	0.482	0.000	0.000	0.000	0.000
86	A	137	VAL	0	-0.051	-0.034	11.096	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	138	LEU	0	-0.014	0.020	13.081	0.033	0.033	0.000	0.000	0.000	0.000
88	A	139	ILE	0	0.011	-0.012	13.565	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	140	THR	0	-0.035	-0.024	17.559	0.024	0.024	0.000	0.000	0.000	0.000
90	A	141	THR	0	0.079	0.045	20.928	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	142	THR	0	-0.063	-0.054	23.396	0.002	0.002	0.000	0.000	0.000	0.000
92	A	143	PHE	0	0.080	0.021	25.559	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	144	ASP	-1	-0.785	-0.862	28.195	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	145	THR	0	-0.010	-0.014	27.785	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	146	ALA	0	-0.047	-0.015	27.545	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	147	GLY	0	-0.013	-0.001	24.050	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	148	THR	0	-0.082	-0.066	23.989	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	149	LEU	0	-0.025	-0.011	20.463	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	150	TRP	0	0.030	0.011	24.209	0.008	0.008	0.000	0.000	0.000	0.000
100	A	151	SER	0	0.039	0.017	25.474	0.003	0.003	0.000	0.000	0.000	0.000
101	A	152	VAL	0	0.004	0.007	22.956	0.007	0.007	0.000	0.000	0.000	0.000
102	A	153	PRO	0	-0.015	0.005	26.285	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.758	-0.860	28.696	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	155	GLU	-1	-0.838	-0.906	30.624	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	156	SER	0	-0.055	-0.065	28.276	0.002	0.002	0.000	0.000	0.000	0.000
106	A	157	LYS	1	0.860	0.920	25.244	0.057	0.057	0.000	0.000	0.000	0.000
107	A	158	ASP	-1	-0.794	-0.890	23.908	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	159	LYS	1	0.823	0.915	23.854	0.024	0.024	0.000	0.000	0.000	0.000
109	A	160	VAL	0	0.019	0.011	21.129	0.003	0.003	0.000	0.000	0.000	0.000
110	A	161	ALA	0	0.004	-0.006	19.602	0.000	0.000	0.000	0.000	0.000	0.000
111	A	162	LYS	1	0.765	0.865	19.156	0.036	0.036	0.000	0.000	0.000	0.000
112	A	163	LEU	0	-0.035	-0.011	18.525	0.002	0.002	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.032	0.030	14.369	0.016	0.016	0.000	0.000	0.000	0.000
114	A	165	PRO	0	-0.011	0.009	11.129	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	166	SER	0	0.027	0.010	14.395	0.017	0.017	0.000	0.000	0.000	0.000
116	A	167	VAL	0	-0.033	-0.017	12.828	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	168	ALA	0	-0.004	-0.012	16.091	0.031	0.031	0.000	0.000	0.000	0.000
118	A	169	ILE	0	-0.008	0.001	17.266	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	170	SER	0	-0.035	-0.036	20.864	0.020	0.020	0.000	0.000	0.000	0.000
120	A	171	VAL	0	-0.022	-0.033	24.169	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	172	PHE	0	0.045	0.022	27.419	0.009	0.009	0.000	0.000	0.000	0.000
122	A	173	ASP	-1	-0.899	-0.925	29.052	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	174	ARG	1	0.811	0.905	24.761	0.106	0.106	0.000	0.000	0.000	0.000
124	A	175	GLN	0	0.030	0.012	30.205	0.004	0.004	0.000	0.000	0.000	0.000
125	A	176	LEU	0	0.037	0.003	28.010	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	177	THR	0	0.010	-0.006	27.235	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	178	GLN	0	0.034	0.031	23.750	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	179	PRO	0	0.041	0.007	22.834	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	180	LEU	0	0.002	0.007	22.336	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.102	-0.050	20.294	0.011	0.011	0.000	0.000	0.000	0.000
131	A	182	ARG	1	0.742	0.841	15.603	0.251	0.251	0.000	0.000	0.000	0.000
132	A	183	MET	0	0.010	0.011	17.447	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	184	TRP	0	-0.022	-0.012	17.244	0.016	0.016	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.828	-0.911	14.877	-0.268	-0.268	0.000	0.000	0.000	0.000
135	A	186	LEU	0	-0.038	-0.005	12.414	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	187	ALA	0	0.051	0.023	12.648	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	188	GLU	-1	-0.896	-0.952	12.713	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	189	SER	0	-0.098	-0.053	9.080	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	190	LEU	0	-0.045	-0.033	8.322	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	191	GLY	0	-0.006	0.001	10.428	0.165	0.165	0.000	0.000	0.000	0.000
141	A	192	ALA	0	0.010	0.019	11.057	0.044	0.044	0.000	0.000	0.000	0.000
142	A	193	ASP	-1	-0.885	-0.947	14.447	0.033	0.033	0.000	0.000	0.000	0.000
143	A	194	MET	0	-0.061	-0.012	15.944	0.019	0.019	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.912	0.950	16.959	0.072	0.072	0.000	0.000	0.000	0.000
145	A	196	ALA	0	0.023	0.019	19.823	0.010	0.010	0.000	0.000	0.000	0.000
146	A	197	LYS	1	0.836	0.884	21.536	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	198	LYS	1	0.830	0.904	23.855	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	199	VAL	0	0.050	0.030	20.108	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	200	THR	0	0.020	0.003	23.171	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	201	ASP	-1	-0.853	-0.902	25.199	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	202	ALA	0	0.031	0.021	25.925	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	203	LYS	1	0.816	0.904	25.216	0.071	0.071	0.000	0.000	0.000	0.000
153	A	204	ALA	0	0.006	-0.005	27.307	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	205	ALA	0	-0.029	-0.015	30.459	0.001	0.001	0.000	0.000	0.000	0.000
155	A	206	PHE	0	0.066	0.034	29.435	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	207	ASP	-1	-0.816	-0.897	29.738	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	208	LYS	1	0.921	0.959	32.576	0.020	0.020	0.000	0.000	0.000	0.000
158	A	209	ALA	0	0.053	0.032	34.743	0.001	0.001	0.000	0.000	0.000	0.000
159	A	210	ALA	0	0.011	0.010	34.064	0.001	0.001	0.000	0.000	0.000	0.000
160	A	211	ALA	0	-0.078	-0.047	36.108	0.000	0.000	0.000	0.000	0.000	0.000
161	A	212	ARG	1	0.679	0.792	38.548	0.019	0.019	0.000	0.000	0.000	0.000
162	A	213	LEU	0	0.017	0.014	38.219	0.001	0.001	0.000	0.000	0.000	0.000
163	A	214	ARG	1	0.951	0.986	35.692	0.047	0.047	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.090	-0.043	41.533	0.001	0.001	0.000	0.000	0.000	0.000
165	A	216	ALA	0	0.035	0.012	43.999	0.001	0.001	0.000	0.000	0.000	0.000
166	A	217	ALA	0	-0.002	-0.001	43.761	0.001	0.001	0.000	0.000	0.000	0.000
167	A	218	LYS	1	0.901	0.948	45.216	0.031	0.031	0.000	0.000	0.000	0.000
168	A	219	ALA	0	-0.044	-0.021	47.571	0.001	0.001	0.000	0.000	0.000	0.000
169	A	220	LYS	1	0.779	0.901	49.233	0.019	0.019	0.000	0.000	0.000	0.000
170	A	221	PRO	0	0.050	0.036	49.341	0.000	0.000	0.000	0.000	0.000	0.000
171	A	222	GLU	-1	-0.900	-0.965	50.387	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	223	ILE	0	-0.047	-0.011	49.067	0.001	0.001	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.797	0.871	49.121	0.018	0.018	0.000	0.000	0.000	0.000
174	A	225	VAL	0	0.026	0.013	44.046	0.001	0.001	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.014	0.004	46.273	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	227	ALA	0	0.022	0.016	41.127	0.001	0.001	0.000	0.000	0.000	0.000
177	A	228	GLY	0	0.024	0.013	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	229	SER	0	-0.049	-0.061	40.399	0.000	0.000	0.000	0.000	0.000	0.000
179	A	230	ALA	0	0.021	0.019	43.058	0.000	0.000	0.000	0.000	0.000	0.000
180	A	231	SER	0	0.016	0.007	44.136	0.001	0.001	0.000	0.000	0.000	0.000
181	A	232	PRO	0	0.036	-0.008	45.978	0.000	0.000	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.922	-0.954	48.811	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	234	LEU	0	-0.056	-0.025	47.318	0.000	0.000	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.022	0.016	47.261	0.000	0.000	0.000	0.000	0.000	0.000
185	A	236	TYR	0	0.009	0.001	42.802	0.000	0.000	0.000	0.000	0.000	0.000
186	A	237	VAL	0	-0.010	-0.009	44.679	0.000	0.000	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.021	-0.024	40.103	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	239	GLY	0	0.009	0.011	41.626	0.002	0.002	0.000	0.000	0.000	0.000
189	A	240	THR	0	-0.076	-0.097	39.191	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	241	ASN	0	0.015	-0.006	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	242	LEU	0	-0.056	-0.001	33.723	0.002	0.002	0.000	0.000	0.000	0.000
192	A	243	SER	0	0.019	0.001	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	244	VAL	0	0.051	0.034	28.649	0.001	0.001	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.751	-0.855	31.858	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	246	LEU	0	-0.027	0.000	33.857	0.001	0.001	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.800	-0.905	33.316	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	248	TYR	0	-0.065	-0.030	32.549	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	249	PHE	0	0.025	-0.005	34.746	0.002	0.002	0.000	0.000	0.000	0.000
199	A	250	LYS	1	0.875	0.928	37.987	0.042	0.042	0.000	0.000	0.000	0.000
200	A	251	ALA	0	-0.045	-0.008	36.125	0.001	0.001	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.099	-0.046	35.664	0.000	0.000	0.000	0.000	0.000	0.000
202	A	253	GLY	0	0.000	-0.007	39.219	0.003	0.003	0.000	0.000	0.000	0.000
203	A	254	VAL	0	-0.020	-0.006	41.776	0.002	0.002	0.000	0.000	0.000	0.000
204	A	255	ASN	0	-0.050	-0.024	43.767	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	256	PHE	0	0.006	-0.013	40.644	0.001	0.001	0.000	0.000	0.000	0.000
206	A	257	VAL	0	-0.021	-0.016	45.419	0.000	0.000	0.000	0.000	0.000	0.000
207	A	258	GLU	-1	-0.771	-0.843	42.964	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	259	PRO	0	-0.015	0.009	45.318	0.001	0.001	0.000	0.000	0.000	0.000
209	A	260	SER	0	0.006	0.000	46.245	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	261	GLU	-1	-0.756	-0.892	42.623	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	262	ASP	-1	-0.889	-0.924	45.662	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.005	-0.002	48.528	0.001	0.001	0.000	0.000	0.000	0.000
213	A	264	LYS	1	0.813	0.907	41.536	0.041	0.041	0.000	0.000	0.000	0.000
214	A	265	LYS	1	0.822	0.912	43.498	0.027	0.027	0.000	0.000	0.000	0.000
215	A	266	ALA	0	-0.042	-0.024	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	267	THR	0	-0.017	-0.018	40.571	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	268	GLY	0	-0.019	-0.010	39.443	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	269	GLY	0	0.047	0.019	39.194	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	270	TRP	0	-0.027	-0.001	32.530	0.001	0.001	0.000	0.000	0.000	0.000
220	A	271	PHE	0	-0.001	-0.019	39.193	0.001	0.001	0.000	0.000	0.000	0.000
221	A	272	GLU	-1	-0.706	-0.804	42.665	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.030	-0.029	45.740	0.000	0.000	0.000	0.000	0.000	0.000
223	A	274	LEU	0	-0.055	-0.010	47.724	0.000	0.000	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.048	0.015	50.594	0.000	0.000	0.000	0.000	0.000	0.000
225	A	276	TRP	0	0.000	-0.005	48.774	0.000	0.000	0.000	0.000	0.000	0.000
226	A	277	GLU	-1	-0.900	-0.956	54.008	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	278	ASN	0	-0.014	-0.013	54.948	0.000	0.000	0.000	0.000	0.000	0.000
228	A	279	VAL	0	-0.007	-0.003	51.562	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	280	ASP	-1	-0.939	-0.976	53.150	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	281	LYS	1	0.757	0.891	51.762	0.023	0.023	0.000	0.000	0.000	0.000
231	A	282	TYR	0	-0.049	-0.052	50.130	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	283	PRO	0	-0.019	-0.017	53.174	0.000	0.000	0.000	0.000	0.000	0.000
233	A	284	ALA	0	0.027	0.017	50.335	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	285	ASP	-1	-0.778	-0.849	51.498	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	286	VAL	0	0.020	0.013	46.282	0.001	0.001	0.000	0.000	0.000	0.000
236	A	287	ILE	0	-0.021	-0.003	46.336	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	288	ILE	0	-0.027	-0.014	40.206	0.001	0.001	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.019	0.009	42.673	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	290	ASP	-1	-0.725	-0.831	37.735	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	291	ASP	-1	-0.787	-0.849	35.453	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	292	ARG	1	0.781	0.851	33.637	0.033	0.033	0.000	0.000	0.000	0.000
242	A	293	ALA	0	0.032	0.009	35.979	0.001	0.001	0.000	0.000	0.000	0.000
243	A	294	SER	0	-0.078	-0.028	37.574	0.001	0.001	0.000	0.000	0.000	0.000
244	A	295	THR	0	-0.072	-0.035	39.147	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	296	ILE	0	-0.037	-0.017	41.675	0.002	0.002	0.000	0.000	0.000	0.000
246	A	297	GLN	0	0.016	0.000	40.780	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	298	PRO	0	0.021	-0.015	44.099	0.001	0.001	0.000	0.000	0.000	0.000
248	A	299	ALA	0	-0.033	-0.010	47.271	0.000	0.000	0.000	0.000	0.000	0.000
249	A	300	ASP	-1	-0.897	-0.949	46.743	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	301	ILE	0	-0.027	0.000	47.238	0.000	0.000	0.000	0.000	0.000	0.000
251	A	302	THR	0	-0.022	-0.018	50.771	0.000	0.000	0.000	0.000	0.000	0.000
252	A	303	GLU	-1	-0.762	-0.845	53.721	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	304	GLY	0	-0.065	-0.035	55.537	0.000	0.000	0.000	0.000	0.000	0.000
254	A	305	THR	0	0.014	-0.025	56.435	0.000	0.000	0.000	0.000	0.000	0.000
255	A	306	TRP	0	0.076	0.020	48.242	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	307	LYS	1	0.834	0.910	54.470	0.007	0.007	0.000	0.000	0.000	0.000
257	A	308	GLN	0	0.007	0.006	56.517	0.000	0.000	0.000	0.000	0.000	0.000
258	A	309	LEU	0	0.040	0.042	52.583	0.000	0.000	0.000	0.000	0.000	0.000
259	A	310	PRO	0	-0.023	-0.016	56.284	0.001	0.001	0.000	0.000	0.000	0.000
260	A	311	ALA	0	0.041	0.019	51.637	0.001	0.001	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.008	0.016	51.551	0.000	0.000	0.000	0.000	0.000	0.000
262	A	313	LYS	1	0.810	0.901	53.577	0.011	0.011	0.000	0.000	0.000	0.000
263	A	314	ALA	0	-0.056	-0.014	54.799	0.001	0.001	0.000	0.000	0.000	0.000
264	A	315	GLY	0	0.009	0.007	52.594	0.000	0.000	0.000	0.000	0.000	0.000
265	A	316	GLN	0	-0.089	-0.051	50.293	0.000	0.000	0.000	0.000	0.000	0.000
266	A	317	VAL	0	-0.005	-0.019	46.675	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	318	ILE	0	-0.022	0.002	41.687	0.001	0.001	0.000	0.000	0.000	0.000
268	A	319	ALA	0	0.032	0.018	39.350	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	320	ARG	1	0.798	0.856	36.124	0.037	0.037	0.000	0.000	0.000	0.000
270	A	321	SER	0	0.037	-0.011	33.083	0.001	0.001	0.000	0.000	0.000	0.000
271	A	322	PRO	0	-0.082	-0.041	33.677	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	323	GLU	-1	-0.789	-0.860	29.626	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	324	PRO	0	-0.012	-0.009	28.939	0.003	0.003	0.000	0.000	0.000	0.000
274	A	325	ILE	0	0.040	0.036	25.598	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	326	LEU	0	-0.017	0.002	23.115	0.000	0.000	0.000	0.000	0.000	0.000
276	A	327	SER	0	-0.003	-0.029	23.158	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	328	TYR	0	0.014	-0.017	22.810	0.005	0.005	0.000	0.000	0.000	0.000
278	A	329	ASP	-1	-0.874	-0.901	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	330	LYS	1	0.827	0.876	27.705	0.007	0.007	0.000	0.000	0.000	0.000
280	A	331	CYS	0	-0.026	-0.007	28.032	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	332	THR	0	-0.043	-0.034	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	333	PRO	0	0.020	0.002	32.403	0.000	0.000	0.000	0.000	0.000	0.000
283	A	334	LEU	0	-0.011	0.007	32.346	0.001	0.001	0.000	0.000	0.000	0.000
284	A	335	LEU	0	-0.048	-0.011	33.103	0.000	0.000	0.000	0.000	0.000	0.000
285	A	336	ASP	-1	-0.820	-0.919	37.005	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	337	ASN	0	-0.007	0.004	38.143	0.003	0.003	0.000	0.000	0.000	0.000
287	A	338	LEU	0	0.017	0.013	39.767	0.001	0.001	0.000	0.000	0.000	0.000
288	A	339	ALA	0	-0.008	-0.003	41.193	0.001	0.001	0.000	0.000	0.000	0.000
289	A	340	GLU	-1	-0.819	-0.889	42.945	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	341	ALA	0	0.004	0.010	44.649	0.001	0.001	0.000	0.000	0.000	0.000
291	A	342	ILE	0	-0.004	-0.008	44.030	0.001	0.001	0.000	0.000	0.000	0.000
292	A	343	GLU	-1	-0.815	-0.884	44.855	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.056	-0.035	48.199	0.002	0.002	0.000	0.000	0.000	0.000
294	A	345	ALA	0	-0.024	0.009	50.291	0.001	0.001	0.000	0.000	0.000	0.000
295	A	346	LYS	1	0.907	0.954	52.024	0.011	0.011	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.890	0.937	54.728	0.019	0.019	0.000	0.000	0.000	0.000
297	A	348	VAL	0	-0.032	-0.016	55.227	0.001	0.001	0.000	0.000	0.000	0.000
298	A	349	GLY	0	0.008	0.017	55.559	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:PRO)