FMO DATABASE

FMODB ID: 3QYQL

Calculation Name: 3KJX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LM80

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4636853.008118
FMO2-HF: Nuclear repulsion	4508132.467748
FMO2-HF: Total energy	-128720.54037
FMO2-MP2: Total energy	-129092.443149

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:8:PRO)

Summations of interaction energy for fragment #1(A:8: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.
-0.36	0.91	-0.007	-0.612	-0.65	0.002

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.006

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	10	THR	0	0.008	0.001	3.877	0.082	1.352	-0.007	-0.612	-0.650	0.002
4	A	11	LEU	0	0.018	-0.012	6.662	0.240	0.240	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.875	0.931	8.552	0.712	0.712	0.000	0.000	0.000	0.000
6	A	13	ASP	-1	-0.836	-0.925	6.297	-1.495	-1.495	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.010	-0.004	9.376	0.200	0.200	0.000	0.000	0.000	0.000
8	A	15	SER	0	-0.097	-0.051	12.040	0.129	0.129	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.931	-0.966	12.039	-0.593	-0.593	0.000	0.000	0.000	0.000
10	A	17	ALA	0	-0.002	0.011	12.300	0.067	0.067	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.057	-0.043	14.198	0.074	0.074	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.033	0.036	16.834	0.048	0.048	0.000	0.000	0.000	0.000
13	A	20	VAL	0	-0.089	-0.043	17.978	0.037	0.037	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.016	-0.020	18.439	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.748	-0.865	13.256	-0.555	-0.555	0.000	0.000	0.000	0.000
16	A	23	MET	0	-0.067	-0.010	16.720	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.021	-0.012	19.385	0.018	0.018	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.072	0.044	14.093	0.031	0.031	0.000	0.000	0.000	0.000
19	A	26	SER	0	0.004	-0.002	16.487	0.030	0.030	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.875	0.931	17.588	0.165	0.165	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.027	0.028	19.893	0.026	0.026	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.005	-0.002	13.893	0.021	0.021	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.881	0.958	15.020	0.209	0.209	0.000	0.000	0.000	0.000
24	A	31	ASN	0	0.011	0.016	20.526	0.006	0.006	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.988	1.005	22.637	0.115	0.115	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.012	-0.023	24.940	0.000	0.000	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.830	-0.906	27.606	-0.096	-0.096	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.053	-0.025	23.975	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.112	0.048	26.447	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.810	-0.894	27.160	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.010	0.000	26.176	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.095	-0.050	23.580	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.834	0.897	22.493	0.093	0.093	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.060	0.016	21.339	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.873	0.956	20.619	0.171	0.171	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.036	0.006	17.074	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.003	0.001	15.960	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.000	0.008	16.173	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.062	0.032	15.117	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.018	-0.019	11.840	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.948	0.972	11.338	0.070	0.070	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.986	-0.990	13.018	-0.198	-0.198	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.032	-0.010	8.527	0.020	0.020	0.000	0.000	0.000	0.000
44	A	51	GLY	0	-0.013	0.005	7.879	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.035	-0.021	7.032	0.118	0.118	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.014	0.003	8.794	0.122	0.122	0.000	0.000	0.000	0.000
47	A	54	PRO	0	-0.017	-0.013	10.574	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.011	0.007	11.423	0.096	0.096	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.894	0.924	12.963	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	57	ILE	0	0.050	0.020	14.267	0.013	0.013	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.050	-0.019	14.907	0.008	0.008	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.014	0.010	16.846	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.031	-0.015	20.700	0.011	0.011	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.015	-0.011	24.043	0.007	0.007	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.068	0.028	25.860	0.007	0.007	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.049	-0.016	28.068	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.029	-0.020	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.892	0.964	23.445	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	66	VAL	0	0.007	0.017	18.813	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	67	ASN	0	0.014	0.026	21.260	0.004	0.004	0.000	0.000	0.000	0.000
61	A	68	LEU	0	0.002	0.017	19.829	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	VAL	0	0.034	0.010	23.093	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.007	0.002	26.227	0.010	0.010	0.000	0.000	0.000	0.000
64	A	71	VAL	0	0.012	0.009	27.162	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.014	0.008	28.864	0.011	0.011	0.000	0.000	0.000	0.000
66	A	73	ILE	0	0.018	0.002	30.513	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.010	0.019	32.502	0.007	0.007	0.000	0.000	0.000	0.000
68	A	75	SER	0	0.007	-0.027	33.374	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.080	0.041	28.763	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.036	-0.005	32.834	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.039	-0.030	35.044	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	79	MET	0	0.047	0.023	36.369	0.003	0.003	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.004	0.010	38.008	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	81	PHE	0	0.067	0.004	33.863	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.029	0.021	32.562	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.814	-0.881	33.575	0.059	0.059	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.028	-0.008	34.883	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	85	LEU	0	-0.008	-0.006	27.746	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	THR	0	0.002	-0.004	31.480	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	87	GLY	0	-0.015	-0.012	32.965	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	ILE	0	-0.010	-0.014	30.024	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	89	ASN	0	-0.029	-0.035	26.416	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	GLN	0	-0.028	-0.014	30.257	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.032	-0.015	32.629	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.030	-0.013	28.343	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.878	-0.935	26.886	0.068	0.068	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.970	-0.955	28.668	0.017	0.017	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.098	-0.074	24.668	0.001	0.001	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.898	-0.923	26.141	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.017	-0.015	24.966	0.004	0.004	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.031	-0.016	20.456	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	99	PRO	0	0.036	0.024	23.780	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.012	-0.012	20.944	0.015	0.015	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.013	0.001	24.148	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.012	0.011	24.872	0.019	0.019	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.027	-0.014	26.977	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	104	THR	0	0.039	0.004	29.558	0.007	0.007	0.000	0.000	0.000	0.000
98	A	105	ASP	-1	-0.842	-0.913	31.812	0.126	0.126	0.000	0.000	0.000	0.000
99	A	106	TYR	0	-0.039	-0.044	34.476	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.012	0.016	34.377	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.034	0.004	35.064	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.885	-0.933	34.347	0.095	0.095	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.851	0.929	28.550	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.874	-0.943	30.483	0.086	0.086	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.843	-0.876	31.359	0.084	0.084	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.868	0.927	23.599	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.024	-0.023	26.631	0.010	0.010	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.021	0.011	26.738	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	TYR	0	0.014	0.005	25.279	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.894	-0.933	21.917	0.202	0.202	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.015	0.016	23.315	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.023	0.009	24.436	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.092	-0.054	22.360	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	121	TRP	0	-0.027	-0.022	19.932	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.871	0.941	21.141	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.038	0.034	23.837	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	SER	0	0.057	-0.011	24.925	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.023	0.009	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.036	-0.013	28.763	0.010	0.010	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.041	0.030	31.142	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	128	ILE	0	0.002	-0.003	32.135	0.008	0.008	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.012	-0.002	34.520	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	130	GLY	0	-0.034	-0.021	37.135	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	LEU	0	-0.004	0.009	39.854	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.848	-0.898	42.168	0.051	0.051	0.000	0.000	0.000	0.000
126	A	133	HIS	1	0.814	0.893	37.430	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.033	-0.056	36.701	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.915	-0.957	39.237	0.048	0.048	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.047	0.024	35.611	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.001	-0.006	34.573	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.827	0.896	35.604	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.056	0.028	37.730	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	MET	0	-0.062	-0.032	31.549	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.039	-0.015	33.522	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.887	-0.962	35.422	0.042	0.042	0.000	0.000	0.000	0.000
136	A	143	ALA	0	-0.042	-0.009	34.964	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.038	-0.011	32.144	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.000	0.010	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.082	-0.059	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.028	0.038	32.395	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	VAL	0	-0.007	-0.005	33.403	0.006	0.006	0.000	0.000	0.000	0.000
142	A	149	VAL	0	-0.021	-0.005	35.258	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.736	-0.855	36.414	0.057	0.057	0.000	0.000	0.000	0.000
144	A	151	ILE	0	0.016	-0.001	35.585	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	152	MET	0	-0.029	-0.013	38.983	0.003	0.003	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.819	-0.907	41.747	0.046	0.046	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.050	0.019	44.175	0.000	0.000	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.821	-0.868	46.965	0.034	0.034	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.047	0.005	47.466	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.946	0.975	46.621	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	158	PRO	0	0.018	0.010	42.630	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.026	-0.016	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.810	-0.861	38.257	0.032	0.032	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.058	0.024	38.947	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	162	MET	0	-0.060	-0.015	40.526	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.024	0.024	40.407	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.009	0.000	41.754	0.004	0.004	0.000	0.000	0.000	0.000
158	A	165	ILE	0	0.010	0.018	44.383	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.017	-0.021	47.757	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	HIS	0	0.055	0.007	45.349	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.860	0.908	50.297	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	169	ARG	1	0.774	0.867	53.717	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.010	-0.005	51.248	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.007	0.009	53.264	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.818	0.890	54.935	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.810	-0.901	56.860	0.025	0.025	0.000	0.000	0.000	0.000
167	A	174	MET	0	-0.049	-0.008	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	ALA	0	0.057	0.031	57.704	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.062	-0.042	60.454	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.055	-0.022	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	ILE	0	-0.010	0.001	58.527	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.021	0.005	62.866	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.883	0.947	65.680	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	181	ALA	0	-0.062	-0.031	64.635	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.002	0.004	66.604	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	TYR	0	-0.063	-0.041	63.401	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	ARG	1	0.856	0.909	66.717	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.786	0.870	66.578	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	186	ILE	0	-0.012	0.002	60.458	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.068	0.036	60.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	PHE	0	-0.066	-0.046	51.614	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	MET	0	0.039	0.034	51.934	0.001	0.001	0.000	0.000	0.000	0.000
183	A	190	GLY	0	0.026	-0.002	49.338	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	THR	0	-0.024	-0.014	44.459	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.820	0.925	39.139	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	193	MET	0	0.000	0.034	43.643	0.000	0.000	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.017	-0.004	46.148	0.001	0.001	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.021	0.007	39.939	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.794	-0.904	42.506	0.062	0.062	0.000	0.000	0.000	0.000
190	A	197	TYR	0	0.026	-0.001	43.353	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.790	0.899	41.658	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	199	ALA	0	0.005	-0.014	45.771	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.854	0.943	46.826	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.806	0.885	46.372	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.848	0.925	45.697	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	203	PHE	0	0.026	0.008	51.926	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.879	-0.925	51.815	0.040	0.040	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.040	0.018	54.779	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	PHE	0	-0.029	-0.020	56.097	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.002	-0.022	57.574	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.860	-0.916	57.253	0.030	0.030	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.054	-0.029	60.914	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	210	LEU	0	0.014	0.011	61.411	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.063	0.038	63.839	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.818	0.913	65.046	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	213	ASN	0	-0.044	-0.026	67.165	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.002	0.016	69.088	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.062	-0.033	65.828	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.926	-0.961	64.955	0.028	0.028	0.000	0.000	0.000	0.000
210	A	217	ILE	0	-0.100	-0.055	58.668	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.821	-0.871	62.706	0.028	0.028	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.712	-0.817	59.947	0.037	0.037	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.892	0.932	56.621	-0.035	-0.035	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.781	-0.838	53.152	0.044	0.044	0.000	0.000	0.000	0.000
215	A	222	PHE	0	-0.015	-0.030	50.369	0.001	0.001	0.000	0.000	0.000	0.000
216	A	223	TYR	0	0.032	0.019	43.693	0.002	0.002	0.000	0.000	0.000	0.000
217	A	224	SER	0	0.050	0.024	44.018	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	GLY	0	0.038	0.021	41.540	0.004	0.004	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.005	-0.011	39.959	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	SER	0	-0.007	-0.032	40.750	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.027	0.000	41.158	0.004	0.004	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.069	0.039	43.158	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.013	0.008	45.039	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.816	0.891	45.386	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.043	0.017	47.303	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.796	0.890	49.407	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.840	-0.895	49.125	0.055	0.055	0.000	0.000	0.000	0.000
228	A	235	MET	0	-0.003	-0.007	49.775	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.046	0.012	52.899	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	GLN	0	-0.032	-0.014	54.987	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	ALA	0	0.035	0.030	55.608	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.067	-0.009	56.562	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.013	-0.021	58.779	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.977	-0.976	60.629	0.035	0.035	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.692	0.794	57.140	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.023	-0.043	62.590	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	244	PRO	0	0.005	0.006	63.929	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	ASP	-1	-0.872	-0.924	65.726	0.026	0.026	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.056	-0.020	61.122	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.685	-0.830	63.986	0.027	0.027	0.000	0.000	0.000	0.000
241	A	248	PHE	0	-0.044	-0.033	57.860	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	LEU	0	0.031	0.030	57.042	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	TYR	0	-0.024	-0.018	52.203	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	TYR	0	0.027	-0.008	50.605	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.002	-0.005	47.408	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	ASN	0	-0.023	-0.006	44.825	0.003	0.003	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.686	-0.839	45.591	0.047	0.047	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.040	0.013	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.039	-0.023	45.255	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.056	0.027	47.939	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.026	0.007	47.539	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.013	-0.009	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	GLY	0	0.025	0.016	49.731	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	LEU	0	0.005	-0.005	52.690	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.027	-0.022	49.125	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	TYR	0	-0.038	-0.024	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.046	0.008	55.243	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.021	-0.010	55.559	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.856	-0.881	54.459	0.041	0.041	0.000	0.000	0.000	0.000
260	A	267	GLN	0	-0.033	-0.004	58.081	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.018	0.000	60.970	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	269	ILE	0	-0.027	-0.010	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.900	-0.945	62.597	0.026	0.026	0.000	0.000	0.000	0.000
264	A	271	ILE	0	0.008	0.028	58.964	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.030	-0.019	62.251	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.025	0.019	63.464	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	GLN	0	-0.017	-0.008	65.689	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	ILE	0	0.025	0.006	60.863	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.003	0.003	61.219	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	LEU	0	-0.010	-0.010	54.989	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.002	-0.004	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	GLY	0	0.024	0.013	50.650	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	PHE	0	-0.018	-0.030	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	ASN	0	0.009	-0.015	43.488	0.004	0.004	0.000	0.000	0.000	0.000
275	A	282	ASN	0	-0.041	-0.007	44.865	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	VAL	0	-0.027	-0.020	42.441	0.001	0.001	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.885	-0.947	41.240	0.052	0.052	0.000	0.000	0.000	0.000
278	A	285	LEU	0	0.077	0.029	42.263	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.059	-0.033	44.207	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	GLN	0	-0.041	-0.020	46.702	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.018	0.008	46.863	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.030	-0.011	47.866	0.001	0.001	0.000	0.000	0.000	0.000
283	A	290	PRO	0	-0.023	-0.013	50.820	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.776	0.858	54.065	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	292	LYS	1	0.947	0.980	53.382	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.037	0.019	51.167	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	ALA	0	-0.029	0.005	52.913	0.000	0.000	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.003	-0.037	49.242	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	MET	0	-0.028	-0.017	50.392	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	ASP	-1	-0.792	-0.889	45.282	0.046	0.046	0.000	0.000	0.000	0.000
291	A	298	ALA	0	-0.009	-0.010	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	299	CYS	0	-0.035	-0.018	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	300	ARG	1	0.810	0.899	39.608	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	301	LEU	0	0.068	0.044	37.262	0.003	0.003	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.898	-0.965	38.831	0.041	0.041	0.000	0.000	0.000	0.000
296	A	303	ILE	0	-0.040	-0.028	38.827	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.007	0.007	36.142	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	ARG	1	0.903	0.962	35.739	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.965	0.975	37.051	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	307	ALA	0	-0.001	-0.002	36.168	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	ALA	0	0.034	0.018	33.009	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.872	-0.920	34.393	0.026	0.026	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.037	-0.011	37.090	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	311	ILE	0	-0.044	-0.021	31.119	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	ALA	0	0.030	0.016	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	LYS	1	0.928	0.950	34.179	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	314	ARG	1	0.808	0.868	35.944	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	315	LEU	0	-0.081	-0.044	29.857	0.000	0.000	0.000	0.000	0.000	0.000
309	A	316	GLU	-1	-0.981	-0.981	33.457	0.011	0.011	0.000	0.000	0.000	0.000
310	A	317	ASP	-1	-0.890	-0.952	35.430	0.002	0.002	0.000	0.000	0.000	0.000
311	A	318	PRO	0	-0.069	-0.036	35.671	0.003	0.003	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-0.947	-0.974	38.076	0.010	0.010	0.000	0.000	0.000	0.000
313	A	320	ALA	0	-0.049	-0.027	40.200	0.000	0.000	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-1.004	-0.984	42.183	0.015	0.015	0.000	0.000	0.000	0.000
315	A	322	ILE	0	-0.028	-0.006	42.046	0.000	0.000	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.957	-0.986	44.779	0.026	0.026	0.000	0.000	0.000	0.000
317	A	324	THR	0	0.034	0.011	41.936	0.001	0.001	0.000	0.000	0.000	0.000
318	A	325	ARG	1	0.774	0.888	42.869	-0.030	-0.030	0.000	0.000	0.000	0.000
319	A	326	ILE	0	0.043	0.035	43.127	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	THR	0	-0.010	-0.017	45.749	0.002	0.002	0.000	0.000	0.000	0.000
321	A	328	LEU	0	-0.029	-0.017	44.592	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	329	GLU	-1	-0.833	-0.918	48.798	0.028	0.028	0.000	0.000	0.000	0.000
323	A	330	PRO	0	-0.008	0.008	48.916	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.937	0.958	51.033	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	332	ILE	0	0.004	-0.001	52.816	0.001	0.001	0.000	0.000	0.000	0.000
326	A	333	SER	0	0.018	0.017	50.906	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	334	TYR	0	0.024	-0.024	54.049	0.000	0.000	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.010	0.024	56.038	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	ASP	-1	-0.850	-0.919	56.605	0.030	0.030	0.000	0.000	0.000	0.000
330	A	337	THR	0	0.044	0.018	56.494	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LEU	0	0.004	0.022	58.180	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.873	0.946	60.862	-0.026	-0.026	0.000	0.000	0.000	0.000
333	A	340	ARG	1	0.839	0.926	63.625	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)