FMO DATABASE

FMODB ID: 4LL8N

Calculation Name: 5JDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JDD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-27

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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2806825.081608
FMO2-HF: Nuclear repulsion	2702060.567077
FMO2-HF: Total energy	-104764.514531
FMO2-MP2: Total energy	-105065.66572

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-11.978	-15.853	15.652	-5.291	-6.485	0.032

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.063

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	5	LYS	1	0.914	0.956	3.568	-2.339	-0.624	-0.001	-0.660	-1.054	0.003
4	A	6	ILE	0	0.034	0.002	6.215	0.428	0.428	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.076	-0.028	8.690	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.867	0.933	11.788	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.973	0.975	14.606	0.085	0.085	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.007	0.008	16.756	0.020	0.020	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.941	0.958	19.852	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.780	-0.893	23.200	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.043	-0.014	26.331	0.008	0.008	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.021	0.014	29.020	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.023	-0.012	32.741	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.024	0.026	34.863	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.880	-0.956	37.268	0.000	0.000	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.035	-0.029	38.101	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.013	0.016	35.242	0.003	0.003	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.009	-0.014	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.009	0.007	29.101	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.026	-0.031	24.720	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.007	0.034	21.776	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.836	-0.917	18.508	0.128	0.128	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.014	0.010	13.632	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.021	-0.006	13.713	0.023	0.023	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.048	0.021	8.396	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.016	-0.021	5.040	-0.369	-0.369	0.000	0.000	0.000	0.000
27	A	29	HIS	0	-0.014	-0.003	2.295	-8.016	-13.606	15.653	-4.631	-5.431	0.029
28	A	30	ASP	-1	-0.789	-0.907	6.849	0.142	0.142	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.044	-0.034	7.588	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.021	0.009	6.655	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.006	0.003	9.232	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.023	-0.025	12.070	0.003	0.003	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.821	0.905	14.565	0.063	0.063	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.039	0.009	17.128	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.014	0.013	17.867	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	HIS	0	0.029	0.017	22.131	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.864	0.925	25.519	0.030	0.030	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.006	0.002	24.264	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.011	0.023	25.224	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.822	-0.889	20.692	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.040	-0.032	23.000	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.953	0.978	23.637	0.031	0.031	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.013	-0.019	24.451	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.009	-0.009	27.060	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.835	-0.912	30.805	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.762	0.894	31.543	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.020	0.016	26.923	0.004	0.004	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.896	0.934	25.367	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.001	0.003	21.056	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.012	-0.001	20.800	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.006	-0.001	15.412	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.787	-0.855	16.684	0.237	0.237	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.888	0.907	13.038	-0.269	-0.269	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.837	0.929	9.129	-1.229	-1.229	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.010	-0.006	12.397	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	58	HIS	1	0.874	0.934	11.656	-0.216	-0.216	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.914	0.939	16.810	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.013	0.031	20.470	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.034	-0.026	22.998	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.032	0.017	26.480	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	GLN	0	0.033	0.011	29.557	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.006	0.016	32.790	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.014	-0.003	32.109	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.088	0.035	35.098	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.083	0.030	35.543	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.020	0.003	35.175	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.812	-0.893	31.480	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.040	0.043	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.001	-0.010	29.623	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.865	-0.928	23.345	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.027	-0.029	22.858	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.017	-0.009	17.517	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.003	0.005	15.825	0.011	0.011	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.023	0.003	13.128	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.012	-0.021	8.579	0.055	0.055	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.016	0.009	8.070	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.017	-0.004	8.288	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.040	-0.004	6.024	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.853	-0.927	10.143	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	82	CYS	0	-0.134	-0.063	13.748	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.887	0.933	16.122	0.124	0.124	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.023	0.003	19.879	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.881	0.926	22.932	0.053	0.053	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.019	0.009	26.598	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.030	-0.024	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.009	-0.007	32.793	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.877	-0.925	35.597	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.034	0.002	38.755	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.021	-0.007	41.913	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	HIS	0	-0.038	-0.035	43.659	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.020	-0.004	47.707	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.030	-0.030	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.798	0.891	51.052	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	THR	0	0.020	0.001	54.843	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.015	0.014	57.369	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.929	0.958	60.759	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.066	0.037	64.124	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.051	-0.017	67.009	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.899	-0.948	69.996	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.037	-0.029	72.282	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.016	0.014	75.282	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.719	-0.857	78.204	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.059	-0.048	79.227	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.844	0.935	76.755	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.004	-0.004	71.026	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.004	0.016	70.329	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.010	-0.010	66.032	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.005	0.015	62.806	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.903	-0.974	59.972	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.025	0.001	55.888	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.843	-0.899	52.836	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.024	0.014	49.700	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.029	0.000	45.072	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.027	-0.013	40.861	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.011	-0.010	45.500	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.034	-0.025	45.800	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.038	0.042	47.701	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.007	0.001	49.338	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.009	-0.033	52.332	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	MET	0	0.009	0.026	54.997	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	TRP	0	0.034	0.013	56.814	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.017	0.013	58.353	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.878	0.931	62.054	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.000	-0.016	65.631	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.026	0.016	61.981	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.021	-0.001	62.254	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.914	-0.961	59.033	0.005	0.005	0.000	0.000	0.000	0.000
128	A	130	ILE	0	-0.055	-0.021	62.411	0.000	0.000	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.924	-0.951	62.861	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.073	-0.047	62.491	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.006	-0.007	65.236	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.902	-0.955	68.923	0.008	0.008	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.733	0.876	71.540	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.028	0.009	66.588	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.998	1.002	64.127	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.038	0.006	59.910	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.038	-0.023	60.226	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.005	0.000	53.735	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.017	-0.019	56.278	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.020	0.002	51.864	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.861	0.941	46.261	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.001	0.025	51.653	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	HIS	1	0.867	0.943	52.307	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.029	0.003	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.005	0.020	60.939	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.026	-0.025	63.676	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.006	0.011	67.163	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.019	0.010	70.102	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.006	-0.007	73.309	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.031	-0.018	73.475	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.038	-0.008	76.156	0.000	0.000	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.037	0.007	76.685	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.819	-0.887	76.142	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.820	-0.888	72.491	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.011	0.007	71.700	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.049	-0.019	68.930	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.907	-0.957	63.232	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.056	-0.052	63.943	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.002	-0.011	57.886	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	PHE	0	-0.014	-0.006	53.051	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.018	-0.002	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	CYS	0	-0.028	-0.012	48.827	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.004	0.000	47.328	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.045	-0.022	44.461	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.816	-0.893	48.457	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.038	-0.026	50.411	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.008	0.004	54.144	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.047	0.020	56.865	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.039	-0.005	60.617	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	THR	0	0.021	0.010	63.862	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.052	-0.015	67.549	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.009	-0.001	70.310	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.006	0.006	73.854	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.005	-0.005	76.479	0.000	0.000	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.025	-0.010	79.546	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.001	-0.005	83.190	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.053	-0.032	85.131	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.002	-0.002	88.356	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.033	-0.025	89.963	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.023	-0.003	92.778	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.005	-0.012	95.378	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.005	0.008	97.538	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.945	0.979	99.754	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.764	-0.894	103.435	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.078	-0.038	103.680	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.033	-0.020	107.820	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.008	0.001	110.123	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.907	-0.946	112.232	0.002	0.002	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.819	-0.913	113.427	0.003	0.003	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.808	0.882	112.508	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.810	-0.873	110.253	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.116	-0.075	105.018	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.001	0.019	103.579	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.015	-0.038	99.827	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.010	0.027	99.640	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.957	-1.002	97.145	0.002	0.002	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.008	0.021	92.834	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.050	-0.026	91.191	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.008	0.003	87.293	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASN	0	0.057	0.021	84.677	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.008	0.009	81.220	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.796	-0.893	81.797	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.018	-0.017	80.753	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.024	0.009	80.994	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.022	0.006	81.716	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.048	-0.037	84.260	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.866	0.939	87.891	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	210	TRP	0	0.062	0.017	90.813	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.054	-0.020	93.315	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.874	0.935	96.902	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	213	ASN	0	0.046	0.013	100.590	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.017	0.010	97.853	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	VAL	0	-0.020	-0.005	96.756	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.881	-0.933	90.207	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.011	-0.004	94.958	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.969	0.989	94.278	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	219	SER	0	0.043	0.014	92.862	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.069	-0.043	94.799	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.808	-0.907	97.689	0.005	0.005	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.763	0.875	99.896	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	CYS	0	0.017	0.025	99.083	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.008	0.006	96.476	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	MET	0	0.006	0.013	93.160	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.884	0.944	91.714	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	THR	0	0.044	0.011	87.166	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.911	0.952	89.991	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.835	0.896	84.584	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.024	0.030	85.126	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.026	0.019	88.669	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	HIS	0	0.027	0.035	87.219	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.003	-0.004	92.598	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.002	0.003	95.411	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.020	-0.007	97.947	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	ILE	0	0.024	0.004	100.582	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.876	0.932	101.195	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.023	-0.009	105.783	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.010	0.005	107.253	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.066	0.030	108.528	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	PHE	0	0.097	0.051	111.023	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.004	0.004	109.781	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	ASP	-1	-0.856	-0.924	106.393	0.003	0.003	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.040	0.044	106.943	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.044	-0.020	104.944	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.817	-0.881	103.282	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	TYR	0	-0.085	-0.083	100.116	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	THR	0	0.007	0.004	95.220	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	PHE	0	-0.009	0.017	89.624	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.015	-0.013	89.254	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.030	0.006	86.872	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.035	0.028	84.542	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.832	0.897	82.693	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.028	0.012	87.180	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.003	-0.020	89.719	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.004	0.006	93.174	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.006	-0.024	96.430	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.018	0.009	99.706	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.003	-0.016	103.008	0.000	0.000	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.095	-0.036	105.883	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	TYR	0	-0.017	-0.020	107.560	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.025	-0.020	110.569	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.002	0.003	113.196	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.923	-0.967	116.717	0.002	0.002	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.067	-0.034	118.612	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:3:MET)