FMO DATABASE

FMODB ID: L7J99

Calculation Name: 3JYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q88B47

Base Structure: X-ray

Registration Date: 2023-09-26

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4555036.462677
FMO2-HF: Nuclear repulsion	4435766.996242
FMO2-HF: Total energy	-119269.466435
FMO2-MP2: Total energy	-119621.993014

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.
-24.829	-15.464	12.108	-8.168	-13.305	-0.067

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 : -0.033 / q_NPA : -0.014

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	LYS	1	0.845	0.897	3.805	-1.063	0.805	-0.022	-0.880	-0.966	0.003
4	A	4	ARG	1	0.863	0.921	6.359	-0.786	-0.786	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.055	-0.023	9.361	0.190	0.190	0.000	0.000	0.000	0.000
6	A	6	GLN	0	-0.009	0.001	9.304	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.035	0.025	13.344	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.024	-0.018	13.730	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.009	-0.010	15.668	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.021	0.005	19.455	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	-0.010	22.132	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.045	0.033	24.479	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.006	-0.031	22.541	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.892	-0.941	21.028	0.164	0.164	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.023	0.000	18.838	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.104	-0.043	16.782	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.856	-0.910	12.589	0.540	0.540	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.015	-0.021	10.295	0.045	0.045	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.013	-0.011	7.575	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.825	-0.893	2.809	0.859	1.086	2.696	-1.090	-1.833	0.006
21	A	21	PHE	0	-0.044	-0.032	3.831	-1.262	-0.095	0.415	-0.258	-1.324	-0.001
22	A	22	GLU	-1	-0.806	-0.930	2.102	-21.346	-15.896	8.698	-5.718	-8.430	-0.075
23	A	23	PRO	0	-0.089	-0.038	2.615	-0.481	0.172	0.321	-0.222	-0.752	0.000
24	A	24	GLU	-1	-0.890	-0.943	5.875	-0.929	-0.929	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.003	9.272	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.029	-0.020	10.748	0.099	0.099	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.032	0.019	13.544	0.036	0.036	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.075	0.020	16.889	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.035	-0.016	19.915	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.062	-0.028	16.065	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.006	-0.009	15.976	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.032	0.023	9.349	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.014	-0.009	12.614	0.063	0.063	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.813	0.887	6.901	0.745	0.745	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.043	-0.020	12.424	0.085	0.085	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.923	0.951	13.874	0.214	0.214	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.005	0.011	16.887	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.046	-0.024	14.068	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.032	0.029	18.567	0.022	0.022	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.014	0.000	20.598	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.031	-0.061	22.889	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.079	0.019	24.848	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.019	0.015	23.741	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.727	-0.840	21.037	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.050	-0.031	22.366	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	TYR	0	0.022	0.016	24.845	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.010	0.002	21.376	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.821	0.912	20.555	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.020	-0.033	22.154	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.013	0.015	24.950	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.087	-0.017	25.746	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.029	-0.021	25.774	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.031	0.016	24.397	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.038	0.014	18.981	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.043	-0.023	18.303	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.004	-0.004	13.358	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.046	-0.003	15.422	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.037	0.010	10.345	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.027	-0.002	13.045	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.016	0.015	13.260	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.019	-0.013	13.830	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.045	0.039	16.015	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.026	0.013	17.543	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.777	-0.865	19.726	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.030	0.015	18.201	0.013	0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.003	0.010	18.724	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.020	0.015	16.248	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.036	0.001	15.542	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.003	0.007	14.657	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.846	-0.917	8.530	-0.778	-0.778	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.002	-0.004	11.589	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.038	-0.023	13.428	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.042	0.044	16.470	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.907	-0.967	17.944	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.951	-0.972	20.651	-0.183	-0.183	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.102	-0.022	19.599	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.004	-0.009	22.361	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.775	0.878	24.621	0.162	0.162	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.049	-0.024	20.420	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.932	0.955	20.116	0.149	0.149	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.014	-0.001	15.305	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.001	-0.012	17.008	0.033	0.033	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.802	-0.878	18.653	-0.149	-0.149	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.848	0.930	19.201	0.069	0.069	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.009	-0.009	18.354	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.028	0.005	20.391	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.000	-0.023	15.795	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.049	0.016	21.978	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.038	-0.006	22.813	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.064	0.030	20.588	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.024	-0.007	16.814	0.024	0.024	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.023	16.664	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.028	0.000	13.399	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.012	0.019	12.839	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.086	-0.073	14.296	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.000	-0.019	8.995	0.060	0.060	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.796	-0.888	6.887	-0.632	-0.632	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.010	-0.006	6.441	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.005	0.012	9.247	0.020	0.020	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.035	0.027	10.242	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.062	-0.018	13.041	0.073	0.073	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.043	0.011	16.762	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.727	-0.875	19.988	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.031	-0.027	21.499	0.017	0.017	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.035	-0.033	21.323	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.032	0.004	18.829	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.034	0.015	22.460	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.816	0.886	23.677	0.147	0.147	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.036	-0.005	22.514	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.039	0.024	25.986	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.871	-0.962	26.950	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.073	-0.035	28.627	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.012	0.022	27.155	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.002	-0.028	25.657	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.040	-0.007	20.226	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.794	-0.885	22.716	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.022	0.010	24.264	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.014	0.009	23.751	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.006	0.001	21.469	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.035	-0.016	23.303	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.004	-0.007	26.569	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.002	0.009	24.175	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	0.006	24.218	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.819	0.905	25.458	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.078	0.031	30.008	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.014	0.005	27.646	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.050	-0.048	30.284	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.007	0.012	32.802	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.028	0.027	34.649	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.032	0.013	32.448	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.058	-0.007	36.087	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	0.017	38.711	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.830	0.913	39.609	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.059	-0.038	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.049	-0.030	39.232	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.015	-0.049	41.358	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.016	0.014	44.023	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.003	0.012	44.438	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.856	0.926	46.934	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.027	0.005	49.964	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.058	-0.040	51.324	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.809	-0.885	50.000	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.008	0.002	50.640	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.011	-0.001	44.653	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.039	0.029	45.973	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.012	-0.011	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.047	0.013	41.111	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.052	-0.024	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.026	0.020	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.029	0.016	38.785	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.010	0.008	34.990	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.015	0.013	31.367	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.028	-0.001	31.906	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.027	0.025	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.049	0.026	35.303	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.020	0.004	31.788	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.009	0.001	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.084	-0.035	38.998	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.014	0.023	36.591	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	TRP	0	0.047	0.010	34.914	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.018	0.008	40.914	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.960	1.004	44.012	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.053	-0.023	42.979	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.041	-0.024	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.006	0.021	46.276	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.021	0.007	46.983	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.902	0.953	48.733	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.001	0.001	42.510	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.027	0.006	47.162	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	-0.009	44.416	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.024	-0.005	43.708	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.063	-0.044	41.976	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.041	0.014	41.233	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.002	-0.013	42.606	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.085	0.040	44.529	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.856	-0.910	41.919	0.026	0.026	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.865	0.921	37.803	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	0.021	41.892	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.003	0.000	44.843	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.014	-0.007	37.104	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.033	0.002	41.630	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.821	0.892	42.549	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.026	-0.001	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.039	-0.016	38.041	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.050	-0.044	42.250	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.015	0.004	44.397	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.008	-0.001	45.957	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.836	-0.910	49.146	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.056	-0.033	46.208	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.011	0.004	47.568	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.786	-0.879	46.896	0.020	0.020	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.040	-0.037	41.537	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.053	-0.041	46.544	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.068	-0.036	48.494	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.835	-0.903	51.453	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.849	-0.920	51.429	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.060	0.020	47.502	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.025	0.018	50.874	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.870	0.919	52.953	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.860	0.899	53.049	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.029	0.014	50.717	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.033	0.013	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.871	-0.920	57.336	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.017	0.002	52.916	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.045	-0.044	54.233	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.937	-0.957	57.154	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.024	-0.030	59.796	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.827	0.916	58.430	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.868	0.935	54.177	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.015	0.005	50.011	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.014	0.026	50.688	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.001	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.015	0.002	44.914	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.007	-0.023	40.569	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.777	-0.891	40.611	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.029	0.018	36.547	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.037	-0.036	35.817	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.022	0.050	37.614	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.024	-0.001	39.024	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.890	-0.939	41.003	0.022	0.022	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.034	-0.042	42.132	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	TRP	0	0.029	0.009	43.495	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.011	-0.018	44.952	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.054	0.022	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.013	-0.014	44.445	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.026	0.004	47.541	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.830	-0.919	50.101	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.026	-0.020	49.595	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.026	0.001	49.552	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.018	-0.004	51.517	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.077	0.025	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.874	0.944	54.060	0.011	0.011	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.025	0.032	51.699	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.043	-0.028	44.388	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.013	0.009	44.092	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.008	-0.011	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.011	0.014	39.435	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	0.035	-0.016	34.302	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.031	-0.021	33.590	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.010	0.002	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.056	-0.003	33.236	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.038	-0.025	34.299	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.036	0.017	35.168	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.030	-0.025	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.021	0.022	36.794	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.062	-0.037	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.040	0.023	42.135	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.017	0.003	44.649	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.047	0.021	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.100	0.041	47.442	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.012	50.773	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.050	-0.037	49.574	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	-0.005	48.370	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.012	-0.001	52.497	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.024	-0.012	55.678	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.799	0.891	52.658	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.911	-0.945	55.452	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.033	-0.023	55.280	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.030	0.007	50.841	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.023	-0.013	48.157	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.008	-0.011	43.536	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.022	-0.006	41.067	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.883	0.946	33.095	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.019	0.011	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	THR	0	0.023	-0.008	30.810	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.073	0.033	27.690	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.003	-0.003	28.723	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.008	0.008	29.434	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.025	-0.012	33.033	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.022	0.015	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.074	-0.029	29.683	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.108	0.053	29.673	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.043	0.054	27.329	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLN	0	-0.060	-0.060	28.370	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.032	-0.020	31.732	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.014	0.012	26.249	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	GLN	0	0.039	0.020	28.027	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.022	0.029	31.106	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.031	0.004	31.557	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.037	-0.033	29.436	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.893	-0.952	31.386	-0.074	-0.074	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.870	-0.945	33.710	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.052	-0.026	30.220	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.010	-0.021	27.058	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.856	-0.910	33.226	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.129	-0.048	36.609	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.028	-0.006	31.331	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.005	0.015	35.502	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.090	-0.067	36.668	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.010	-0.004	38.679	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.878	0.938	39.950	0.028	0.028	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.027	-0.001	35.159	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.944	0.963	36.118	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	VAL	0	0.009	-0.003	29.871	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.968	-0.983	32.752	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.023	0.024	32.280	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.058	-0.043	26.278	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.863	-0.902	26.167	0.069	0.069	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.023	-0.036	22.366	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.019	-0.019	20.782	0.015	0.015	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.045	0.026	16.469	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.016	0.018	11.583	0.016	0.016	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.835	0.894	13.083	-0.276	-0.276	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.874	-0.924	14.611	0.258	0.258	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.057	0.024	17.154	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.020	0.014	18.862	-0.024	-0.024	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.974	0.983	20.952	-0.171	-0.171	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.083	0.045	21.943	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.013	0.012	20.968	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.015	0.000	24.229	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.882	-0.941	26.762	0.078	0.078	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.058	-0.022	26.134	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.079	-0.063	27.672	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.024	0.002	30.217	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	315	ARG	1	0.919	0.974	32.062	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.967	0.971	33.537	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	317	THR	0	0.019	0.032	30.131	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.045	-0.040	33.634	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.062	0.048	33.216	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.002	-0.004	28.841	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.030	-0.010	24.717	0.008	0.008	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.051	-0.004	22.071	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.018	-0.017	17.920	0.020	0.020	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.017	0.003	17.250	-0.030	-0.030	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.025	0.003	12.413	0.074	0.074	0.000	0.000	0.000	0.000

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