FMO DATABASE

FMODB ID: YZ6Y2

Calculation Name: 3KJE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJE

Chain ID: A

ChEMBL ID:

UniProt ID: Q3ACS5

Base Structure: X-ray

Registration Date: 2023-06-21

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3255748.769903
FMO2-HF: Nuclear repulsion	3157244.383911
FMO2-HF: Total energy	-98504.385992
FMO2-MP2: Total energy	-98789.475541

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:1:MET)

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

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.
-15.38	-3.797	14.952	-7.849	-18.686	-0.037

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.009

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	3	LEU	0	0.014	-0.014	2.523	-0.323	0.891	4.513	-1.401	-4.327	0.007
4	A	4	ALA	0	0.015	0.012	5.069	-0.502	-0.472	-0.001	-0.011	-0.018	0.000
5	A	5	VAL	0	-0.005	-0.002	8.618	0.187	0.187	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.038	0.030	10.941	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.040	-0.004	14.534	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.937	0.968	17.709	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.021	-0.007	20.528	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.064	0.049	21.247	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.102	0.044	19.533	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.013	-0.001	19.047	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.709	0.835	15.402	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.032	0.015	15.062	0.035	0.035	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.053	-0.030	14.549	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.031	-0.009	12.051	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.036	0.019	10.143	0.054	0.054	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.018	0.008	10.138	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.007	-0.006	12.102	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.017	-0.020	7.418	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.011	0.009	7.640	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.904	0.959	8.682	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.016	-0.001	8.861	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.017	-0.002	2.319	0.158	0.349	1.549	-0.258	-1.482	0.000
25	A	25	ALA	0	0.033	0.015	6.632	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.019	-0.012	9.310	0.052	0.052	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.850	-0.894	6.676	-0.713	-0.713	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.055	-0.039	2.380	-4.620	-1.555	2.452	-1.709	-3.809	-0.020
29	A	29	ASP	-1	-0.940	-0.956	7.172	0.471	0.471	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.825	0.893	7.838	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.042	-0.006	5.805	0.173	0.173	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.027	-0.032	7.283	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.010	0.001	8.340	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.018	-0.011	10.149	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.799	-0.913	12.111	0.102	0.102	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.015	-0.017	14.549	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.875	-0.931	16.126	0.130	0.130	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.017	0.002	18.152	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.960	-0.964	21.671	0.071	0.071	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.069	-0.077	18.523	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.037	0.001	19.599	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.041	0.012	12.409	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.046	0.011	16.316	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.034	0.005	18.021	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.105	-0.040	16.762	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.055	-0.031	12.583	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.007	-0.004	16.611	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.028	0.009	18.875	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.009	-0.037	21.435	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.005	-0.027	24.589	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.942	-0.969	26.266	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.812	-0.872	23.338	0.036	0.036	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.013	-0.013	21.859	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.062	-0.046	22.816	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	0.019	25.324	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.061	-0.021	19.250	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.002	-0.013	22.644	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.001	0.009	21.281	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.080	0.015	17.973	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.055	-0.008	22.113	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.844	-0.930	24.799	0.032	0.032	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.044	0.001	23.211	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.805	0.888	26.935	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.781	-0.883	30.253	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.746	-0.843	24.192	0.042	0.042	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.006	0.001	26.032	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.802	0.905	27.587	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.907	-0.939	27.456	0.030	0.030	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.783	0.893	23.118	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.065	-0.046	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.040	0.024	28.008	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.824	-0.954	31.573	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.047	-0.017	34.810	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.044	-0.025	37.237	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	0.004	35.022	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.014	0.003	28.310	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.021	-0.008	26.602	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.010	-0.016	26.890	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.015	-0.001	22.948	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.046	0.024	22.121	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.851	0.928	20.135	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.068	0.020	17.642	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.865	-0.934	15.303	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.007	-0.008	15.831	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.837	-0.921	18.255	0.054	0.054	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.014	0.010	13.138	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.798	-0.866	14.535	0.184	0.184	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.805	0.910	17.121	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.142	-0.108	18.380	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.052	0.018	17.844	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.925	0.967	17.945	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.028	0.013	13.437	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.053	-0.020	14.966	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.779	-0.902	14.691	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.953	-0.978	15.997	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.865	0.932	10.813	0.082	0.082	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.045	-0.023	10.722	0.026	0.026	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.018	-0.008	11.491	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.029	0.001	12.428	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.019	0.007	13.455	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.905	0.962	15.378	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.005	0.030	16.189	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.037	-0.003	18.904	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.957	-0.978	21.937	0.050	0.050	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.008	0.000	21.175	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.886	0.938	25.147	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	LYS	1	1.018	1.002	28.694	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.029	0.007	30.257	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.031	0.017	33.848	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.053	-0.034	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.006	0.010	34.796	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.013	0.009	33.059	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.022	0.008	29.555	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.009	-0.026	28.352	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.911	0.961	27.153	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.767	-0.879	26.367	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.012	-0.011	24.125	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.005	0.008	22.686	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.013	0.014	21.942	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.016	0.003	20.067	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.018	0.009	18.240	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.035	-0.044	17.260	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.020	0.016	15.630	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.003	-0.003	13.286	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.003	-0.015	12.342	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.013	0.022	12.272	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.022	-0.007	10.337	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.010	-0.024	7.524	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.083	-0.039	7.607	-0.133	-0.133	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.909	-0.950	9.941	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.765	0.908	8.928	-0.221	-0.221	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.926	0.961	6.144	-0.256	-0.256	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.748	-0.859	5.137	1.911	2.037	-0.001	-0.004	-0.121	0.000
134	A	134	ALA	0	0.063	0.040	2.675	-0.726	0.265	0.467	-0.456	-1.002	0.001
135	A	135	VAL	0	-0.046	-0.021	3.505	-0.872	-0.152	0.009	-0.201	-0.528	0.000
136	A	136	VAL	0	0.017	0.017	4.198	-0.839	-0.685	0.000	-0.051	-0.103	0.000
137	A	137	MET	0	-0.025	0.004	6.323	0.068	0.068	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.769	-0.854	9.719	0.298	0.298	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.017	-0.006	11.678	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.144	0.070	15.275	0.024	0.024	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.060	-0.057	17.538	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.003	0.001	19.572	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.016	-0.014	15.407	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.883	-0.950	17.473	0.076	0.076	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.006	0.001	15.863	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.039	-0.003	11.979	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.052	0.016	15.491	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	1.002	0.982	15.487	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.047	-0.020	15.653	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.074	0.035	11.862	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.010	0.009	10.757	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.871	0.927	11.129	0.084	0.084	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.011	0.011	7.215	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.044	-0.006	6.040	-0.411	-0.411	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.842	-0.904	2.408	-6.059	-3.657	2.954	-2.700	-2.655	-0.028
156	A	156	MET	0	-0.068	-0.041	5.414	0.170	0.170	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.042	0.001	7.238	0.047	0.047	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.003	-0.013	6.829	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.021	0.012	10.845	-0.089	-0.089	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.032	-0.018	13.758	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.040	-0.019	16.182	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.868	-0.937	19.806	0.112	0.112	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.013	0.004	22.831	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	-0.001	-0.020	24.988	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.049	0.013	26.508	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.003	-0.001	27.664	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.042	0.026	23.073	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.012	0.008	22.938	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.877	0.958	23.388	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.019	0.006	21.416	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.031	0.012	19.410	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.026	0.005	19.483	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.043	-0.012	21.629	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.008	0.010	16.096	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.834	-0.904	16.879	0.195	0.195	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.815	0.900	17.937	-0.074	-0.074	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.004	19.448	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.020	0.010	14.608	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.013	16.220	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.866	-0.927	17.919	0.041	0.041	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.088	-0.023	15.485	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.015	-0.027	15.880	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.043	-0.010	10.604	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.941	0.975	10.307	0.181	0.181	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.820	0.905	7.847	-0.128	-0.128	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.026	10.551	0.124	0.124	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.810	0.897	10.017	-0.374	-0.374	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.054	-0.054	12.518	0.015	0.015	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.030	0.015	11.979	0.024	0.024	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.033	-0.008	15.103	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.041	0.009	18.032	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.930	0.964	19.719	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.003	0.005	21.955	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.950	0.983	24.475	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.035	-0.024	27.978	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.124	0.049	28.079	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.911	0.958	29.056	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.798	-0.904	26.744	0.081	0.081	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.813	-0.907	24.184	0.086	0.086	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.889	0.939	25.483	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.039	-0.012	27.797	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.068	0.034	21.276	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.885	0.946	22.893	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.904	0.972	24.523	-0.063	-0.063	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.101	-0.070	25.528	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.010	0.015	19.451	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.020	0.010	19.358	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.901	-0.972	18.493	0.093	0.093	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.801	-0.890	16.096	0.138	0.138	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.816	0.899	14.492	-0.102	-0.102	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.058	-0.026	14.640	0.061	0.061	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.023	0.021	8.402	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.025	-0.010	12.547	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.046	-0.028	14.999	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.036	0.018	14.794	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.001	0.008	19.139	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.089	-0.074	22.602	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.009	-0.021	23.543	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.857	-0.929	26.132	0.057	0.057	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.024	-0.002	28.797	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.016	-0.017	24.437	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.058	-0.035	21.244	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.840	-0.906	24.533	0.063	0.063	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.016	-0.014	27.585	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.016	0.005	28.515	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.014	-0.004	27.083	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.910	0.985	18.762	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.016	-0.015	20.483	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.936	-0.960	19.981	0.027	0.027	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.873	-0.917	21.652	0.018	0.018	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.047	-0.043	17.894	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.000	-0.004	16.881	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.023	-0.015	18.719	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.002	-0.006	19.740	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.014	-0.005	20.992	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.005	-0.001	21.179	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.072	0.017	21.547	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.032	-0.014	19.475	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.049	0.044	16.930	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.024	0.006	16.110	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.027	-0.027	16.042	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.008	0.017	11.813	0.044	0.044	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.015	0.008	11.574	0.047	0.047	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.838	-0.907	10.978	0.073	0.073	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.046	-0.011	10.047	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.020	-0.044	4.266	-0.232	-0.029	-0.001	-0.014	-0.188	0.000
247	A	247	GLN	0	0.007	-0.006	6.580	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.793	0.894	7.891	-0.216	-0.216	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.002	-0.002	3.676	-0.684	-0.130	0.030	-0.139	-0.445	0.001
250	A	250	ARG	1	0.865	0.930	2.280	0.539	1.025	1.746	-0.403	-1.828	0.003
251	A	251	LEU	0	-0.031	-0.009	4.165	-0.334	-0.279	-0.001	0.001	-0.055	0.000
252	A	252	GLU	-1	-0.801	-0.877	6.489	0.195	0.195	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.052	-0.012	2.288	-1.382	-0.409	1.222	-0.387	-1.808	-0.001
254	A	254	GLY	0	-0.001	0.015	3.293	-0.510	-0.091	0.014	-0.116	-0.317	0.000

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