FMO DATABASE

FMODB ID: K3YZ3

Calculation Name: 1J1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q15631

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	OptH
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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2573092.61075
FMO2-HF: Nuclear repulsion	2487036.175441
FMO2-HF: Total energy	-86056.435309
FMO2-MP2: Total energy	-86314.008154

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.
-16.742	-8.907	10.18	-6.222	-11.792	-0.049

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 : -0.025 / q_NPA : -0.015

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	VAL	0	0.057	0.001	3.195	-2.030	-0.125	0.072	-0.986	-0.991	0.001
4	A	4	SER	0	-0.019	-0.012	5.680	0.065	0.065	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.799	-0.890	2.426	-6.964	-4.025	3.871	-2.808	-4.002	-0.023
6	A	6	ILE	0	0.017	0.015	2.306	-3.290	-1.328	3.461	-1.469	-3.953	-0.001
7	A	7	PHE	0	-0.013	-0.032	3.290	1.041	0.480	0.032	0.864	-0.336	0.000
8	A	8	VAL	0	-0.016	0.007	5.798	0.386	0.386	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.897	-0.956	2.315	-7.847	-6.319	2.745	-1.823	-2.450	-0.026
10	A	10	LEU	0	-0.034	-0.030	5.108	0.755	0.817	-0.001	0.000	-0.060	0.000
11	A	11	GLN	0	-0.020	0.005	7.487	0.281	0.281	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.035	0.025	8.885	0.217	0.217	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.022	-0.006	6.426	0.220	0.220	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.014	-0.006	10.960	0.147	0.147	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.033	-0.022	13.007	0.093	0.093	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.048	0.035	13.892	0.067	0.067	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.925	-0.987	15.144	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.012	-0.020	17.042	0.070	0.070	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.853	-0.905	18.259	-0.335	-0.335	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.033	-0.010	18.963	0.037	0.037	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.836	0.923	18.574	0.309	0.309	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.863	-0.933	23.275	-0.218	-0.218	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.929	-0.968	24.417	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.053	-0.024	24.575	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.914	0.955	24.753	0.205	0.205	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.937	0.970	29.093	0.162	0.162	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	0.002	30.538	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.039	0.006	31.232	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.010	0.010	33.583	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.020	0.000	35.577	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.012	-0.014	35.101	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.909	-0.977	36.198	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.068	-0.026	39.427	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.004	0.004	41.368	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.013	0.007	41.776	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.925	0.962	40.509	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.869	-0.938	45.613	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.008	-0.002	45.126	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.002	-0.001	47.713	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.041	-0.012	49.446	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.064	-0.031	50.791	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.021	0.016	50.681	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.031	-0.029	51.896	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.024	-0.035	55.162	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.023	-0.013	57.312	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.077	-0.032	55.456	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.040	-0.018	58.940	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.002	0.008	63.080	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.010	0.008	66.431	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.026	-0.011	68.421	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.068	0.027	62.131	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLN	0	-0.007	-0.015	64.587	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.865	-0.936	61.824	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.061	0.031	59.326	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.060	0.035	59.099	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.974	0.981	58.881	0.031	0.031	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.791	0.912	56.633	0.036	0.036	0.000	0.000	0.000	0.000
58	A	58	CYS	0	0.029	0.021	54.790	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.022	-0.008	54.066	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.969	0.981	53.913	0.036	0.036	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.007	0.003	50.821	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.953	0.964	49.527	0.031	0.031	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.922	-0.949	49.186	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.865	0.943	45.589	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.054	0.003	44.097	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.004	0.014	43.948	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.005	-0.013	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.014	0.004	40.156	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.939	0.975	39.183	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.028	0.001	38.371	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.018	-0.010	36.167	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.019	0.015	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.011	0.010	33.665	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.032	-0.022	32.444	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	-0.010	29.375	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.941	28.839	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.065	-0.024	27.975	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.847	0.926	25.599	0.127	0.127	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.009	0.018	22.864	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.046	0.029	19.664	0.016	0.016	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.028	0.018	22.931	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.964	-0.980	20.160	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	-0.025	17.330	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.027	-0.005	22.952	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.021	-0.040	26.417	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.851	0.961	15.470	0.226	0.226	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.023	0.009	19.705	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.015	-0.012	25.185	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.929	-0.984	25.689	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.060	-0.026	24.208	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.048	0.022	28.017	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.942	1.006	30.253	0.099	0.099	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.015	-0.004	34.203	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.030	0.009	35.535	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.032	0.035	34.732	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.048	-0.058	37.611	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.892	0.952	40.265	0.068	0.068	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.025	-0.014	38.856	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.013	0.032	41.075	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.003	0.003	43.589	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.035	-0.019	44.591	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.003	0.010	45.840	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.039	0.005	47.638	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.013	-0.008	49.524	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.015	-0.015	50.563	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.011	-0.007	50.800	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.009	0.017	53.367	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.045	-0.031	55.094	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.988	-0.989	56.283	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.069	-0.053	56.344	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.934	-0.961	58.400	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.011	0.015	54.692	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.003	-0.013	49.561	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.031	0.008	47.719	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.055	0.057	46.849	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.881	0.940	39.005	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.813	-0.949	43.253	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.055	0.023	44.285	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.039	-0.025	42.220	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.013	-0.008	39.829	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.897	-0.937	41.525	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.103	-0.047	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.066	-0.050	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.038	-0.012	39.962	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.088	-0.018	35.674	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.772	-0.877	35.018	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.013	-0.002	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.863	-0.939	36.507	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.813	0.904	35.820	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.842	-0.942	35.951	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.874	0.928	29.542	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.077	0.038	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.001	-0.004	30.234	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.051	0.049	32.036	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.003	0.024	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.786	-0.911	33.941	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.009	0.004	36.656	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.890	-0.960	36.758	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.764	-0.863	35.453	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.054	-0.041	38.828	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.042	0.006	41.925	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.041	-0.035	40.437	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	0.008	42.768	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.008	0.006	44.346	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.034	-0.016	45.010	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.059	-0.022	43.401	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.011	-0.004	47.831	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.026	0.016	50.378	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.030	-0.023	50.786	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.872	-0.905	51.657	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.006	-0.009	53.530	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.007	-0.013	55.817	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.868	0.941	54.714	0.042	0.042	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.007	-0.005	57.779	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.009	0.005	59.535	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.033	0.012	61.719	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.025	-0.041	60.015	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.015	-0.011	63.627	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.002	0.012	65.237	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.031	-0.006	66.569	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.038	-0.005	66.233	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.003	-0.001	68.335	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.867	-0.932	66.994	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.006	-0.014	68.285	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.020	-0.001	69.084	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.934	0.970	62.408	0.026	0.026	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.000	0.013	64.038	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.030	0.016	64.312	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	HIS	1	0.888	0.947	62.919	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.027	0.014	58.775	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.028	0.001	59.819	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.009	0.007	61.001	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.044	0.016	53.702	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.006	-0.022	55.569	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.007	-0.001	56.377	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.949	-0.961	57.003	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.045	-0.027	51.749	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.868	-0.944	52.740	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.061	-0.037	53.861	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.003	0.001	52.345	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.003	-0.025	45.872	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.851	0.947	49.549	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.024	-0.003	50.694	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.051	-0.013	45.497	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.007	-0.001	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.007	-0.006	42.536	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.940	0.968	38.149	0.026	0.026	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.068	0.043	35.703	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.822	-0.924	36.360	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.008	0.000	36.964	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.014	-0.005	39.374	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.973	0.984	41.493	0.038	0.038	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.891	0.945	41.476	0.055	0.055	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.950	0.978	41.170	0.058	0.058	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.014	0.001	45.284	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.917	-0.943	47.373	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.069	-0.044	48.935	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.041	0.031	50.714	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.979	0.988	52.372	0.035	0.035	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.060	-0.025	54.401	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.752	-0.871	52.933	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.007	0.001	56.205	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.959	0.970	58.430	0.028	0.028	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.967	0.999	58.305	0.036	0.036	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.014	0.005	59.153	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.921	-0.964	62.080	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.955	-0.981	64.147	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.011	0.010	64.091	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.023	-0.015	65.810	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.023	0.000	68.336	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.891	-0.948	69.147	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.058	-0.044	69.019	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.009	-0.004	72.354	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.053	-0.015	74.230	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.890	0.935	74.370	0.021	0.021	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.024	0.010	77.646	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.039	-0.017	73.804	0.000	0.000	0.000	0.000	0.000	0.000

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