FMO DATABASE

FMODB ID: VR731

Calculation Name: 4J4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4U

Chain ID: A

ChEMBL ID:

UniProt ID: I6WJ72

Base Structure: X-ray

Registration Date: 2023-06-20

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2899127.63298
FMO2-HF: Nuclear repulsion	2803637.198344
FMO2-HF: Total energy	-95490.434636
FMO2-MP2: Total energy	-95766.337962

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-15.694	-23.198	24.052	-9.518	-7.032	0.018

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.032

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	2	SER	0	0.025	0.009	3.586	-1.452	0.662	-0.011	-1.038	-1.066	0.001
4	A	3	GLU	-1	-0.867	-0.934	3.995	0.532	0.726	0.002	-0.058	-0.138	0.000
5	A	4	TRP	0	0.013	-0.003	6.077	0.149	0.149	0.000	0.000	0.000	0.000
6	A	5	SER	0	-0.033	-0.040	1.786	-10.222	-22.156	21.289	-6.402	-2.954	0.026
7	A	6	ARG	1	0.878	0.941	2.271	-1.554	-0.011	2.670	-1.890	-2.324	-0.006
8	A	7	ILE	0	0.020	0.020	3.367	-0.552	-0.497	0.051	0.048	-0.154	-0.001
9	A	8	ALA	0	-0.021	-0.012	5.646	-0.335	-0.335	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.036	-0.011	2.925	-1.075	-0.551	0.051	-0.178	-0.396	-0.002
11	A	10	GLU	-1	-0.833	-0.927	5.842	-0.427	-0.427	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.029	-0.019	8.537	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	12	GLY	0	-0.013	-0.003	9.346	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.947	-0.970	8.116	-0.623	-0.623	0.000	0.000	0.000	0.000
15	A	14	GLN	0	-0.103	-0.040	11.801	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.052	-0.032	14.805	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.005	-0.002	17.056	0.013	0.013	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.018	-0.022	20.183	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.009	-0.015	23.353	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.000	0.005	25.410	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.835	-0.900	24.244	0.064	0.064	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.006	0.003	20.916	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.871	-0.921	25.065	0.051	0.051	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.844	-0.915	28.439	0.045	0.045	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.015	-0.011	23.938	0.004	0.004	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.032	-0.014	27.222	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.723	0.834	28.679	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.970	-0.988	30.387	0.075	0.075	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.061	-0.025	26.606	0.004	0.004	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.012	0.018	30.635	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.038	-0.025	32.854	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.777	-0.860	35.429	0.054	0.054	0.000	0.000	0.000	0.000
33	A	32	GLY	0	-0.007	0.005	38.744	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.083	-0.055	41.894	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.687	-0.818	43.237	0.046	0.046	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.009	-0.010	44.839	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.017	0.023	47.095	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.006	0.001	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.007	-0.006	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.017	-0.015	50.359	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.829	0.909	49.944	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.916	0.959	51.106	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.039	-0.016	53.101	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.876	0.938	56.113	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.803	-0.880	53.978	0.032	0.032	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.057	-0.029	55.936	0.000	0.000	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.014	-0.007	58.481	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.012	0.014	61.462	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.832	-0.914	63.045	0.021	0.021	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.840	-0.927	64.713	0.023	0.023	0.000	0.000	0.000	0.000
51	A	50	TRP	0	0.056	0.030	57.467	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.004	0.014	61.422	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.865	0.905	63.266	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.774	-0.836	61.595	0.027	0.027	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.018	-0.007	57.411	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.943	0.982	59.584	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.000	0.007	61.913	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.015	0.007	56.362	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	ILE	0	-0.003	0.007	56.508	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.028	0.009	58.396	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	PHE	0	0.013	0.013	56.525	0.000	0.000	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.007	-0.008	54.711	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.042	-0.021	56.079	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.015	-0.019	58.013	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.789	0.887	58.606	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.018	0.030	54.412	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	ASN	0	0.037	-0.014	49.218	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.936	0.984	50.420	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	68	ILE	0	0.072	0.027	54.422	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.070	0.044	56.230	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.941	0.967	56.294	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.013	-0.003	58.811	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	SER	0	0.023	0.006	60.670	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.028	0.039	62.580	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.839	0.909	62.957	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	75	MET	0	0.025	0.032	62.636	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	SER	0	0.068	0.046	66.958	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.064	0.018	68.866	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	SER	0	0.021	0.008	69.742	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.029	0.018	67.447	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.001	-0.027	64.993	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.980	0.985	64.935	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.848	0.922	65.104	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.011	-0.004	59.165	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	MET	0	0.014	0.007	59.321	0.001	0.001	0.000	0.000	0.000	0.000
86	A	85	ALA	0	0.045	0.029	61.343	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.064	-0.022	60.199	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.055	-0.052	54.772	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.939	-0.966	57.162	0.034	0.034	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.860	0.933	58.678	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	90	TYR	0	-0.086	-0.089	55.858	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.026	0.022	53.637	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	LEU	0	-0.058	-0.013	52.416	0.002	0.002	0.000	0.000	0.000	0.000
94	A	93	VAL	0	0.039	0.013	48.396	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.886	-0.961	50.762	0.044	0.044	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.812	0.884	44.189	-0.060	-0.060	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.010	0.002	43.990	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.847	-0.907	41.584	0.066	0.066	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.060	0.034	40.238	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.835	0.877	38.472	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.043	0.024	42.310	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.065	-0.024	44.449	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.064	0.029	46.761	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	THR	0	0.020	0.023	47.709	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.016	0.008	50.541	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.005	-0.015	49.589	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.851	0.919	42.268	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.013	0.019	49.641	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	ALA	0	-0.019	-0.009	52.968	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	GLN	0	-0.015	-0.014	46.581	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	SER	0	0.029	0.010	50.119	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	LEU	0	-0.044	-0.014	51.399	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.061	0.027	51.402	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.036	0.021	54.220	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	TRP	0	-0.021	-0.007	57.370	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.012	-0.037	54.781	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	CYS	0	0.027	0.028	55.316	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.012	-0.004	57.920	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.013	-0.009	60.731	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	119	ALA	0	-0.002	-0.012	58.434	0.000	0.000	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.014	0.005	60.574	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.056	-0.031	63.068	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.022	-0.009	63.620	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.990	1.008	62.837	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.917	-0.978	63.635	0.021	0.021	0.000	0.000	0.000	0.000
126	A	125	TYR	0	-0.044	-0.022	64.736	0.000	0.000	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.047	-0.003	59.111	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	PRO	0	-0.040	-0.018	57.221	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.034	-0.024	55.292	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.085	0.063	58.286	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.035	-0.010	61.055	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.031	0.005	63.136	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.020	0.008	57.558	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.054	-0.011	55.630	0.000	0.000	0.000	0.000	0.000	0.000
135	A	134	ASN	0	0.037	0.008	59.826	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.036	0.005	60.224	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.854	0.940	53.499	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.004	-0.013	57.860	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.872	-0.921	60.687	0.016	0.016	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.095	-0.071	62.545	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	TYR	0	0.009	-0.015	53.876	0.000	0.000	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.043	0.011	58.302	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	PRO	0	0.009	-0.001	58.786	0.001	0.001	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.809	-0.897	57.979	0.022	0.022	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.019	-0.016	54.447	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.048	0.009	54.353	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	CYS	0	-0.020	-0.008	54.450	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	MET	0	0.019	0.032	47.326	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.020	0.011	49.392	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.062	0.020	51.076	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.049	0.027	47.493	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	SER	0	0.013	0.004	47.876	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.088	-0.048	48.832	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.015	0.009	47.826	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.017	0.004	48.435	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.040	0.024	43.668	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.022	0.017	45.790	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.004	-0.006	48.294	0.000	0.000	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.035	-0.019	49.537	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.027	0.021	49.469	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.857	-0.942	42.560	0.019	0.019	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.002	-0.003	46.754	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.009	0.004	48.894	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.010	-0.002	45.390	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.888	0.934	44.252	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.012	-0.035	46.986	0.002	0.002	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.005	-0.002	50.205	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	MET	0	0.018	0.010	42.180	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.813	-0.870	46.509	0.028	0.028	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.025	0.007	48.770	0.001	0.001	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.050	-0.032	48.209	0.001	0.001	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.008	-0.033	46.694	0.002	0.002	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.033	0.004	48.827	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	TRP	0	0.019	-0.001	51.289	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	GLN	0	0.021	-0.002	47.572	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.824	-0.892	48.525	0.038	0.038	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.025	0.013	49.479	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	PHE	0	0.007	0.007	49.954	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	THR	0	0.003	-0.014	46.096	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.846	0.913	49.016	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.010	-0.015	51.215	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	ILE	0	-0.048	-0.011	52.011	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	ASN	0	-0.033	-0.018	45.488	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.024	-0.006	49.631	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.942	0.967	42.500	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	185	MET	0	0.017	0.020	41.973	0.002	0.002	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.817	0.909	46.859	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.030	0.005	48.059	0.000	0.000	0.000	0.000	0.000	0.000
189	A	188	ALA	0	-0.035	0.013	43.698	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	SER	0	-0.004	-0.042	42.213	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.882	0.934	44.361	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.041	0.017	38.797	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.808	-0.851	39.334	0.059	0.059	0.000	0.000	0.000	0.000
194	A	193	VAL	0	-0.004	-0.006	40.942	0.002	0.002	0.000	0.000	0.000	0.000
195	A	194	TYR	0	0.019	0.030	39.339	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	ASN	0	-0.011	-0.034	36.345	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.104	-0.054	38.756	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.007	-0.007	41.077	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.843	0.916	34.080	-0.074	-0.074	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.773	-0.860	35.065	0.071	0.071	0.000	0.000	0.000	0.000
201	A	200	PRO	0	-0.032	-0.028	38.277	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.030	-0.005	41.655	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	202	HIS	0	0.047	0.024	36.189	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	203	ALA	0	0.052	0.024	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.061	-0.027	40.399	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.024	-0.019	43.259	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	206	ASN	0	-0.035	-0.031	39.900	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	SER	0	0.002	0.030	41.442	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.045	0.013	42.256	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.034	-0.006	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.014	-0.002	47.127	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.063	0.044	49.254	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ASN	0	0.098	0.017	46.431	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.835	-0.909	50.701	0.018	0.018	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.012	-0.008	54.146	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.739	0.865	46.231	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.021	0.013	52.964	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.955	0.975	55.466	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.009	-0.017	57.057	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	LEU	0	0.030	-0.004	53.444	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.782	0.891	57.900	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	221	ALA	0	-0.047	-0.019	60.726	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.809	0.901	60.314	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	223	GLY	0	0.020	0.030	62.449	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.051	-0.026	56.401	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.045	-0.018	54.543	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLY	0	0.057	0.037	58.682	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	PRO	0	-0.001	-0.020	60.656	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	ASP	-1	-0.725	-0.846	59.656	0.012	0.012	0.000	0.000	0.000	0.000
230	A	229	GLY	0	-0.060	-0.040	56.686	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.018	0.009	55.228	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	PRO	0	0.007	-0.004	53.665	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	SER	0	-0.007	0.001	56.556	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.986	0.974	59.024	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.054	0.029	60.181	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.024	0.017	55.490	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.732	-0.851	53.959	0.019	0.019	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.017	0.001	55.651	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.020	0.010	55.288	0.001	0.001	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.001	0.000	51.314	0.001	0.001	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.040	-0.021	51.721	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.023	0.014	53.310	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.021	0.005	45.964	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.793	0.875	48.132	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.006	0.011	48.924	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.078	-0.041	48.269	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:0:ALA)