FMO DATABASE

FMODB ID: 4JV2N

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	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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4066149.35224
FMO2-HF: Nuclear repulsion	3954973.644648
FMO2-HF: Total energy	-111175.707592
FMO2-MP2: Total energy	-111506.271027

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.
-3.597	2.689	4.319	-4.862	-5.742	-0.034

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 : -0.017 / q_NPA : -0.023

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	-0.010	-0.019	3.755	-0.134	1.563	-0.027	-0.702	-0.967	0.002
4	A	55	PHE	0	0.060	0.035	5.868	0.123	0.123	0.000	0.000	0.000	0.000
5	A	56	LYS	1	0.860	0.921	9.667	0.411	0.411	0.000	0.000	0.000	0.000
6	A	57	ASP	-1	-0.683	-0.800	12.559	-0.230	-0.230	0.000	0.000	0.000	0.000
7	A	58	ASP	-1	-0.778	-0.869	15.628	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	59	ARG	1	0.809	0.914	16.945	0.207	0.207	0.000	0.000	0.000	0.000
9	A	60	GLY	0	-0.016	-0.002	17.440	0.008	0.008	0.000	0.000	0.000	0.000
10	A	61	THR	0	-0.071	-0.036	15.117	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	62	THR	0	-0.015	-0.021	8.875	0.000	0.000	0.000	0.000	0.000	0.000
12	A	63	VAL	0	-0.004	0.009	9.043	0.042	0.042	0.000	0.000	0.000	0.000
13	A	64	LYS	1	0.898	0.941	5.151	0.382	0.382	0.000	0.000	0.000	0.000
14	A	65	LEU	0	0.003	0.013	4.857	0.322	0.322	0.000	0.000	0.000	0.000
15	A	66	ASP	-1	-0.858	-0.935	2.608	-3.388	-0.827	0.985	-1.586	-1.960	-0.014
16	A	67	LYS	1	0.785	0.871	2.422	0.248	2.166	3.363	-2.646	-2.635	-0.022
17	A	68	VAL	0	0.044	0.016	3.538	-1.547	-1.437	-0.002	0.072	-0.180	0.000
18	A	69	PRO	0	-0.073	-0.012	5.703	0.231	0.231	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.021	0.005	8.710	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	71	ASN	0	-0.042	-0.016	11.492	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	72	ILE	0	0.047	0.036	12.219	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	73	VAL	0	-0.018	-0.009	14.854	0.016	0.016	0.000	0.000	0.000	0.000
23	A	74	ALA	0	0.027	0.003	17.774	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	75	PHE	0	0.024	0.023	19.922	0.013	0.013	0.000	0.000	0.000	0.000
25	A	76	THR	0	0.011	-0.012	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	77	GLY	0	0.082	0.045	24.800	0.001	0.001	0.000	0.000	0.000	0.000
27	A	78	VAL	0	-0.055	-0.033	19.237	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	79	ALA	0	0.004	-0.002	20.343	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	80	ALA	0	0.023	0.022	21.406	0.005	0.005	0.000	0.000	0.000	0.000
30	A	81	ALA	0	-0.030	-0.021	21.743	0.002	0.002	0.000	0.000	0.000	0.000
31	A	82	LEU	0	-0.001	-0.015	16.164	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	83	PHE	0	0.061	0.036	19.398	0.010	0.010	0.000	0.000	0.000	0.000
33	A	84	ASP	-1	-0.804	-0.861	21.616	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	85	TYR	0	-0.070	-0.060	18.070	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	86	GLY	0	0.003	0.006	17.913	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	87	VAL	0	-0.044	-0.018	14.229	0.026	0.026	0.000	0.000	0.000	0.000
37	A	88	GLU	-1	-0.839	-0.905	16.619	0.131	0.131	0.000	0.000	0.000	0.000
38	A	89	VAL	0	-0.012	-0.016	16.236	0.004	0.004	0.000	0.000	0.000	0.000
39	A	90	LYS	1	0.840	0.905	15.347	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	91	GLY	0	0.003	-0.002	19.331	0.000	0.000	0.000	0.000	0.000	0.000
41	A	92	VAL	0	0.019	0.010	20.815	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	93	PHE	0	-0.039	-0.023	21.203	0.005	0.005	0.000	0.000	0.000	0.000
43	A	94	GLY	0	0.076	0.042	25.933	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	95	PRO	0	-0.022	0.003	28.740	0.006	0.006	0.000	0.000	0.000	0.000
45	A	96	THR	0	-0.003	0.007	28.205	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	97	THR	0	0.017	0.019	30.650	0.002	0.002	0.000	0.000	0.000	0.000
47	A	98	THR	0	0.017	-0.006	33.875	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.952	0.954	37.478	0.004	0.004	0.000	0.000	0.000	0.000
49	A	100	ASP	-1	-0.923	-0.939	40.366	0.004	0.004	0.000	0.000	0.000	0.000
50	A	101	GLY	0	-0.047	-0.018	37.018	0.002	0.002	0.000	0.000	0.000	0.000
51	A	102	LYS	1	0.903	0.958	35.920	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	103	PRO	0	0.081	0.034	31.469	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.854	-0.930	32.079	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	105	VAL	0	0.063	0.040	32.289	0.000	0.000	0.000	0.000	0.000	0.000
55	A	106	GLN	0	-0.095	-0.078	29.113	0.000	0.000	0.000	0.000	0.000	0.000
56	A	107	ALA	0	-0.004	-0.007	27.714	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	108	GLY	0	-0.046	-0.019	27.752	0.002	0.002	0.000	0.000	0.000	0.000
58	A	109	ASP	-1	-0.854	-0.928	27.471	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	110	LEU	0	-0.046	-0.013	22.748	0.007	0.007	0.000	0.000	0.000	0.000
60	A	111	ASP	-1	-0.877	-0.943	25.611	0.051	0.051	0.000	0.000	0.000	0.000
61	A	112	VAL	0	-0.023	-0.043	26.466	0.005	0.005	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.977	-0.969	28.550	0.045	0.045	0.000	0.000	0.000	0.000
63	A	114	LYS	1	0.825	0.926	20.850	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	115	VAL	0	-0.079	-0.023	22.335	0.008	0.008	0.000	0.000	0.000	0.000
65	A	116	THR	0	0.014	-0.003	23.470	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	117	VAL	0	0.022	0.008	24.680	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	118	LEU	0	-0.075	-0.039	22.310	0.002	0.002	0.000	0.000	0.000	0.000
68	A	119	GLY	0	0.015	-0.011	26.951	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	120	ASN	0	0.009	0.001	29.119	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.834	-0.903	31.534	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	122	TRP	0	0.022	0.012	30.372	0.002	0.002	0.000	0.000	0.000	0.000
72	A	123	GLY	0	-0.026	-0.009	29.956	0.003	0.003	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.822	0.904	29.939	0.016	0.016	0.000	0.000	0.000	0.000
74	A	125	LEU	0	0.052	0.017	22.967	0.000	0.000	0.000	0.000	0.000	0.000
75	A	126	ASN	0	-0.009	0.003	27.526	0.003	0.003	0.000	0.000	0.000	0.000
76	A	127	VAL	0	0.052	0.010	24.398	0.004	0.004	0.000	0.000	0.000	0.000
77	A	128	GLU	-1	-0.927	-0.953	24.721	0.030	0.030	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.959	0.982	25.476	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	130	TYR	0	0.014	0.006	18.412	0.011	0.011	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.032	0.017	20.869	0.009	0.009	0.000	0.000	0.000	0.000
81	A	132	SER	0	-0.108	-0.065	20.770	0.016	0.016	0.000	0.000	0.000	0.000
82	A	133	LEU	0	-0.022	-0.012	19.295	0.012	0.012	0.000	0.000	0.000	0.000
83	A	134	ALA	0	-0.041	-0.014	16.344	0.021	0.021	0.000	0.000	0.000	0.000
84	A	135	PRO	0	-0.013	0.010	15.191	0.030	0.030	0.000	0.000	0.000	0.000
85	A	136	GLU	-1	-0.738	-0.870	9.925	0.482	0.482	0.000	0.000	0.000	0.000
86	A	137	VAL	0	-0.045	-0.023	11.084	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	138	LEU	0	-0.010	0.014	13.098	0.031	0.031	0.000	0.000	0.000	0.000
88	A	139	ILE	0	0.012	-0.011	13.707	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	140	THR	0	-0.020	-0.024	17.523	0.025	0.025	0.000	0.000	0.000	0.000
90	A	141	THR	0	0.057	0.028	20.647	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	142	THR	0	-0.044	-0.040	22.912	0.004	0.004	0.000	0.000	0.000	0.000
92	A	143	PHE	0	0.057	0.011	25.143	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	144	ASP	-1	-0.773	-0.858	27.575	-0.077	-0.077	0.000	0.000	0.000	0.000
94	A	145	THR	0	0.020	0.000	27.235	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	146	ALA	0	-0.066	-0.028	26.738	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	147	GLY	0	-0.012	0.007	23.709	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	148	THR	0	-0.058	-0.052	23.764	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	149	LEU	0	-0.055	-0.023	20.297	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	150	TRP	0	0.022	0.007	24.189	0.010	0.010	0.000	0.000	0.000	0.000
100	A	151	SER	0	0.052	0.023	25.353	0.002	0.002	0.000	0.000	0.000	0.000
101	A	152	VAL	0	-0.018	-0.002	22.843	0.008	0.008	0.000	0.000	0.000	0.000
102	A	153	PRO	0	-0.007	0.010	26.149	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	154	GLU	-1	-0.763	-0.869	28.576	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	155	GLU	-1	-0.860	-0.918	30.393	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	156	SER	0	-0.067	-0.071	28.177	0.003	0.003	0.000	0.000	0.000	0.000
106	A	157	LYS	1	0.885	0.939	25.270	0.057	0.057	0.000	0.000	0.000	0.000
107	A	158	ASP	-1	-0.820	-0.918	24.018	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	159	LYS	1	0.844	0.921	23.793	0.015	0.015	0.000	0.000	0.000	0.000
109	A	160	VAL	0	0.019	0.015	21.206	0.005	0.005	0.000	0.000	0.000	0.000
110	A	161	ALA	0	-0.003	-0.017	19.764	0.001	0.001	0.000	0.000	0.000	0.000
111	A	162	LYS	1	0.802	0.903	18.728	0.025	0.025	0.000	0.000	0.000	0.000
112	A	163	LEU	0	-0.039	-0.017	18.480	0.005	0.005	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.033	0.036	14.234	0.018	0.018	0.000	0.000	0.000	0.000
114	A	165	PRO	0	-0.023	0.008	11.091	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	166	SER	0	0.033	0.004	14.303	0.011	0.011	0.000	0.000	0.000	0.000
116	A	167	VAL	0	-0.046	-0.023	12.710	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	168	ALA	0	-0.002	-0.009	15.880	0.032	0.032	0.000	0.000	0.000	0.000
118	A	169	ILE	0	-0.011	-0.010	16.943	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	170	SER	0	-0.035	-0.039	20.481	0.023	0.023	0.000	0.000	0.000	0.000
120	A	171	VAL	0	-0.001	-0.018	23.664	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	172	PHE	0	0.009	0.003	26.907	0.010	0.010	0.000	0.000	0.000	0.000
122	A	173	ASP	-1	-0.900	-0.924	28.707	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	174	ARG	1	0.868	0.940	23.829	0.125	0.125	0.000	0.000	0.000	0.000
124	A	175	GLN	0	0.036	0.010	29.942	0.005	0.005	0.000	0.000	0.000	0.000
125	A	176	LEU	0	0.043	-0.004	28.111	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	177	THR	0	-0.005	-0.008	27.147	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	178	GLN	0	0.022	0.021	23.761	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	179	PRO	0	0.040	0.010	22.529	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	180	LEU	0	-0.006	0.007	22.213	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.081	-0.040	20.238	0.010	0.010	0.000	0.000	0.000	0.000
131	A	182	ARG	1	0.764	0.861	15.255	0.291	0.291	0.000	0.000	0.000	0.000
132	A	183	MET	0	0.000	0.000	17.282	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	184	TRP	0	0.003	0.003	17.372	0.013	0.013	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.831	-0.915	14.718	-0.318	-0.318	0.000	0.000	0.000	0.000
135	A	186	LEU	0	-0.040	-0.010	12.245	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	187	ALA	0	0.046	0.017	12.731	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	188	GLU	-1	-0.924	-0.968	12.305	-0.268	-0.268	0.000	0.000	0.000	0.000
138	A	189	SER	0	-0.102	-0.055	8.901	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	190	LEU	0	-0.035	-0.035	8.223	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	191	GLY	0	-0.018	-0.002	10.470	0.165	0.165	0.000	0.000	0.000	0.000
141	A	192	ALA	0	-0.008	0.019	11.196	0.046	0.046	0.000	0.000	0.000	0.000
142	A	193	ASP	-1	-0.890	-0.930	13.893	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	194	MET	0	-0.028	-0.014	15.682	0.028	0.028	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.897	0.941	17.320	0.130	0.130	0.000	0.000	0.000	0.000
145	A	196	ALA	0	0.019	0.024	19.705	0.015	0.015	0.000	0.000	0.000	0.000
146	A	197	LYS	1	0.859	0.902	21.334	0.020	0.020	0.000	0.000	0.000	0.000
147	A	198	LYS	1	0.879	0.949	23.689	0.021	0.021	0.000	0.000	0.000	0.000
148	A	199	VAL	0	0.069	0.034	20.107	0.000	0.000	0.000	0.000	0.000	0.000
149	A	200	THR	0	0.014	-0.004	22.785	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	201	ASP	-1	-0.869	-0.906	24.950	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	202	ALA	0	0.022	0.014	25.625	0.000	0.000	0.000	0.000	0.000	0.000
152	A	203	LYS	1	0.826	0.914	24.983	0.099	0.099	0.000	0.000	0.000	0.000
153	A	204	ALA	0	-0.004	-0.006	27.074	0.001	0.001	0.000	0.000	0.000	0.000
154	A	205	ALA	0	-0.011	-0.007	30.150	0.003	0.003	0.000	0.000	0.000	0.000
155	A	206	PHE	0	0.050	0.023	29.201	0.001	0.001	0.000	0.000	0.000	0.000
156	A	207	ASP	-1	-0.808	-0.898	29.562	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	208	LYS	1	0.907	0.953	32.301	0.036	0.036	0.000	0.000	0.000	0.000
158	A	209	ALA	0	0.054	0.032	34.581	0.002	0.002	0.000	0.000	0.000	0.000
159	A	210	ALA	0	0.025	0.012	33.763	0.002	0.002	0.000	0.000	0.000	0.000
160	A	211	ALA	0	-0.076	-0.046	35.816	0.001	0.001	0.000	0.000	0.000	0.000
161	A	212	ARG	1	0.700	0.813	38.288	0.032	0.032	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.004	0.004	38.089	0.002	0.002	0.000	0.000	0.000	0.000
163	A	214	ARG	1	0.949	0.984	35.751	0.060	0.060	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.086	-0.049	41.342	0.002	0.002	0.000	0.000	0.000	0.000
165	A	216	ALA	0	0.057	0.031	43.674	0.002	0.002	0.000	0.000	0.000	0.000
166	A	217	ALA	0	0.001	0.002	43.816	0.002	0.002	0.000	0.000	0.000	0.000
167	A	218	LYS	1	0.891	0.941	44.967	0.040	0.040	0.000	0.000	0.000	0.000
168	A	219	ALA	0	-0.064	-0.035	47.406	0.001	0.001	0.000	0.000	0.000	0.000
169	A	220	LYS	1	0.809	0.922	48.995	0.026	0.026	0.000	0.000	0.000	0.000
170	A	221	PRO	0	0.029	0.032	49.308	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	222	GLU	-1	-0.910	-0.976	50.387	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	223	ILE	0	-0.061	-0.026	48.791	0.001	0.001	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.801	0.874	48.994	0.023	0.023	0.000	0.000	0.000	0.000
174	A	225	VAL	0	0.039	0.004	43.744	0.002	0.002	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.018	0.016	46.141	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	227	ALA	0	0.015	0.005	41.206	0.001	0.001	0.000	0.000	0.000	0.000
177	A	228	GLY	0	0.022	0.002	43.310	0.000	0.000	0.000	0.000	0.000	0.000
178	A	229	SER	0	-0.056	-0.047	40.265	0.000	0.000	0.000	0.000	0.000	0.000
179	A	230	ALA	0	0.039	0.027	42.999	0.000	0.000	0.000	0.000	0.000	0.000
180	A	231	SER	0	-0.003	-0.008	44.150	0.000	0.000	0.000	0.000	0.000	0.000
181	A	232	PRO	0	0.043	-0.001	45.847	0.000	0.000	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.925	-0.959	48.487	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	234	LEU	0	-0.051	-0.009	47.108	0.000	0.000	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.031	0.033	47.211	0.000	0.000	0.000	0.000	0.000	0.000
185	A	236	TYR	0	0.006	-0.022	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	237	VAL	0	-0.008	-0.003	44.568	0.000	0.000	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.021	-0.025	40.017	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	239	GLY	0	0.017	0.012	41.461	0.002	0.002	0.000	0.000	0.000	0.000
189	A	240	THR	0	-0.078	-0.103	38.973	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	241	ASN	0	-0.030	-0.018	36.018	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	242	LEU	0	-0.018	0.005	33.850	0.003	0.003	0.000	0.000	0.000	0.000
192	A	243	SER	0	0.004	0.011	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	244	VAL	0	0.042	0.023	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.747	-0.856	31.393	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	246	LEU	0	-0.023	-0.006	33.704	0.001	0.001	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.779	-0.881	33.148	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	248	TYR	0	-0.082	-0.045	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	249	PHE	0	0.026	-0.005	34.573	0.002	0.002	0.000	0.000	0.000	0.000
199	A	250	LYS	1	0.881	0.925	37.875	0.051	0.051	0.000	0.000	0.000	0.000
200	A	251	ALA	0	-0.027	0.009	35.992	0.002	0.002	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.116	-0.050	35.546	0.001	0.001	0.000	0.000	0.000	0.000
202	A	253	GLY	0	-0.003	-0.017	39.147	0.003	0.003	0.000	0.000	0.000	0.000
203	A	254	VAL	0	-0.022	-0.002	41.411	0.003	0.003	0.000	0.000	0.000	0.000
204	A	255	ASN	0	-0.066	-0.021	43.523	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	256	PHE	0	0.036	-0.001	40.504	0.001	0.001	0.000	0.000	0.000	0.000
206	A	257	VAL	0	-0.020	-0.016	45.458	0.000	0.000	0.000	0.000	0.000	0.000
207	A	258	GLU	-1	-0.774	-0.834	42.727	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	259	PRO	0	-0.037	-0.014	44.993	0.001	0.001	0.000	0.000	0.000	0.000
209	A	260	SER	0	0.028	0.017	46.226	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	261	GLU	-1	-0.753	-0.885	42.593	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	262	ASP	-1	-0.917	-0.944	45.701	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.011	0.008	48.313	0.001	0.001	0.000	0.000	0.000	0.000
213	A	264	LYS	1	0.811	0.892	41.166	0.048	0.048	0.000	0.000	0.000	0.000
214	A	265	LYS	1	0.825	0.914	43.293	0.030	0.030	0.000	0.000	0.000	0.000
215	A	266	ALA	0	-0.025	-0.012	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	267	THR	0	-0.014	-0.004	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	268	GLY	0	-0.039	-0.026	39.126	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	269	GLY	0	0.042	0.016	38.827	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	270	TRP	0	-0.016	0.015	32.183	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	271	PHE	0	0.002	-0.020	39.065	0.000	0.000	0.000	0.000	0.000	0.000
221	A	272	GLU	-1	-0.714	-0.826	42.371	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.040	-0.024	45.760	0.000	0.000	0.000	0.000	0.000	0.000
223	A	274	LEU	0	-0.047	-0.014	47.634	0.000	0.000	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.044	0.020	50.727	0.000	0.000	0.000	0.000	0.000	0.000
225	A	276	TRP	0	0.013	0.008	48.790	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	277	GLU	-1	-0.886	-0.955	53.770	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	278	ASN	0	-0.031	-0.023	54.614	0.000	0.000	0.000	0.000	0.000	0.000
228	A	279	VAL	0	-0.018	-0.017	51.387	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	280	ASP	-1	-0.966	-0.980	53.247	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	281	LYS	1	0.779	0.905	51.530	0.027	0.027	0.000	0.000	0.000	0.000
231	A	282	TYR	0	-0.062	-0.062	49.772	0.000	0.000	0.000	0.000	0.000	0.000
232	A	283	PRO	0	-0.031	-0.019	53.412	0.000	0.000	0.000	0.000	0.000	0.000
233	A	284	ALA	0	0.036	0.015	50.187	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	285	ASP	-1	-0.772	-0.849	51.221	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	286	VAL	0	0.025	0.025	46.110	0.001	0.001	0.000	0.000	0.000	0.000
236	A	287	ILE	0	-0.024	-0.011	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	288	ILE	0	-0.022	-0.001	40.124	0.001	0.001	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.029	-0.004	42.872	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	290	ASP	-1	-0.734	-0.833	37.696	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	291	ASP	-1	-0.783	-0.857	35.748	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	292	ARG	1	0.774	0.842	33.497	0.041	0.041	0.000	0.000	0.000	0.000
242	A	293	ALA	0	0.036	0.016	35.717	0.001	0.001	0.000	0.000	0.000	0.000
243	A	294	SER	0	-0.068	-0.032	37.243	0.001	0.001	0.000	0.000	0.000	0.000
244	A	295	THR	0	-0.094	-0.036	38.866	0.000	0.000	0.000	0.000	0.000	0.000
245	A	296	ILE	0	-0.012	-0.012	41.388	0.002	0.002	0.000	0.000	0.000	0.000
246	A	297	GLN	0	0.017	0.002	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	298	PRO	0	0.055	0.006	44.208	0.001	0.001	0.000	0.000	0.000	0.000
248	A	299	ALA	0	-0.047	-0.024	47.065	0.001	0.001	0.000	0.000	0.000	0.000
249	A	300	ASP	-1	-0.902	-0.947	46.539	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	301	ILE	0	-0.048	0.001	47.340	0.000	0.000	0.000	0.000	0.000	0.000
251	A	302	THR	0	-0.025	-0.022	50.816	0.000	0.000	0.000	0.000	0.000	0.000
252	A	303	GLU	-1	-0.773	-0.853	53.656	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	304	GLY	0	-0.053	-0.044	55.506	0.000	0.000	0.000	0.000	0.000	0.000
254	A	305	THR	0	0.001	-0.030	56.318	0.000	0.000	0.000	0.000	0.000	0.000
255	A	306	TRP	0	0.085	0.025	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	307	LYS	1	0.836	0.917	54.426	0.010	0.010	0.000	0.000	0.000	0.000
257	A	308	GLN	0	-0.026	-0.023	56.349	0.000	0.000	0.000	0.000	0.000	0.000
258	A	309	LEU	0	0.050	0.047	52.496	0.000	0.000	0.000	0.000	0.000	0.000
259	A	310	PRO	0	-0.023	-0.013	56.191	0.000	0.000	0.000	0.000	0.000	0.000
260	A	311	ALA	0	0.045	0.021	51.482	0.001	0.001	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.025	0.020	51.514	0.000	0.000	0.000	0.000	0.000	0.000
262	A	313	LYS	1	0.826	0.926	53.522	0.014	0.014	0.000	0.000	0.000	0.000
263	A	314	ALA	0	-0.062	-0.026	54.853	0.001	0.001	0.000	0.000	0.000	0.000
264	A	315	GLY	0	0.015	0.015	52.623	0.000	0.000	0.000	0.000	0.000	0.000
265	A	316	GLN	0	-0.094	-0.048	50.101	0.000	0.000	0.000	0.000	0.000	0.000
266	A	317	VAL	0	0.028	0.007	46.433	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	318	ILE	0	-0.015	0.004	41.762	0.001	0.001	0.000	0.000	0.000	0.000
268	A	319	ALA	0	0.015	0.004	39.297	0.000	0.000	0.000	0.000	0.000	0.000
269	A	320	ARG	1	0.820	0.871	35.854	0.046	0.046	0.000	0.000	0.000	0.000
270	A	321	SER	0	0.027	-0.019	33.272	0.002	0.002	0.000	0.000	0.000	0.000
271	A	322	PRO	0	-0.096	-0.045	33.799	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	323	GLU	-1	-0.785	-0.854	29.565	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	324	PRO	0	-0.016	-0.012	28.931	0.003	0.003	0.000	0.000	0.000	0.000
274	A	325	ILE	0	0.030	0.040	25.402	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	326	LEU	0	-0.032	-0.019	23.079	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	327	SER	0	-0.016	-0.046	22.903	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	328	TYR	0	0.038	-0.001	22.709	0.008	0.008	0.000	0.000	0.000	0.000
278	A	329	ASP	-1	-0.908	-0.935	26.246	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	330	LYS	1	0.846	0.891	27.566	0.030	0.030	0.000	0.000	0.000	0.000
280	A	331	CYS	0	-0.021	0.008	28.192	0.000	0.000	0.000	0.000	0.000	0.000
281	A	332	THR	0	-0.032	-0.027	30.236	0.000	0.000	0.000	0.000	0.000	0.000
282	A	333	PRO	0	0.019	0.008	32.454	0.002	0.002	0.000	0.000	0.000	0.000
283	A	334	LEU	0	-0.002	0.018	32.151	0.002	0.002	0.000	0.000	0.000	0.000
284	A	335	LEU	0	-0.059	-0.025	32.957	0.001	0.001	0.000	0.000	0.000	0.000
285	A	336	ASP	-1	-0.823	-0.910	36.688	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	337	ASN	0	-0.006	0.000	38.316	0.004	0.004	0.000	0.000	0.000	0.000
287	A	338	LEU	0	0.003	-0.002	39.730	0.002	0.002	0.000	0.000	0.000	0.000
288	A	339	ALA	0	-0.011	-0.012	40.780	0.001	0.001	0.000	0.000	0.000	0.000
289	A	340	GLU	-1	-0.845	-0.900	42.585	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	341	ALA	0	0.000	0.005	44.445	0.002	0.002	0.000	0.000	0.000	0.000
291	A	342	ILE	0	-0.014	-0.014	43.897	0.001	0.001	0.000	0.000	0.000	0.000
292	A	343	GLU	-1	-0.829	-0.894	44.437	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	344	ASN	0	-0.076	-0.048	47.987	0.002	0.002	0.000	0.000	0.000	0.000
294	A	345	ALA	0	-0.036	0.016	50.201	0.001	0.001	0.000	0.000	0.000	0.000
295	A	346	LYS	1	0.944	0.961	51.897	0.017	0.017	0.000	0.000	0.000	0.000
296	A	347	LYS	1	0.942	0.981	54.713	0.024	0.024	0.000	0.000	0.000	0.000
297	A	348	VAL	0	-0.050	-0.036	55.049	0.001	0.001	0.000	0.000	0.000	0.000
298	A	349	GLY	0	-0.005	0.011	55.701	0.001	0.001	0.000	0.000	0.000	0.000

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