FMO DATABASE

FMODB ID: ZNVYN

Calculation Name: 1N9W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIC2

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	356
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5473383.53146
FMO2-HF: Nuclear repulsion	5332740.521963
FMO2-HF: Total energy	-140643.009497
FMO2-MP2: Total energy	-141060.185506

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.
-5.069	-0.768	0.045	-1.74	-2.606	0.005

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 : 0.055 / q_NPA : 0.030

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	0.023	0.009	3.319	-3.015	0.191	0.030	-1.511	-1.725	0.006
4	A	4	LEU	0	-0.105	-0.045	6.021	0.579	0.579	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.059	0.027	9.187	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.875	0.931	12.556	0.749	0.749	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.899	-0.967	9.418	-1.160	-1.160	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.016	0.019	8.897	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.932	0.960	11.229	0.848	0.848	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.052	-0.020	11.118	0.137	0.137	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.020	-0.019	6.489	-0.478	-0.478	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.015	0.006	9.847	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.026	-0.006	12.536	0.072	0.072	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.021	-0.012	7.386	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.781	-0.885	6.436	-0.840	-0.840	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.011	-0.004	3.772	-0.997	-0.733	0.000	-0.049	-0.215	0.000
17	A	17	GLU	-1	-0.835	-0.915	3.440	-1.224	-0.324	0.016	-0.164	-0.753	-0.001
18	A	18	LEU	0	-0.011	0.000	4.814	-0.249	-0.318	-0.001	-0.016	0.087	0.000
19	A	19	LEU	0	0.029	-0.001	5.829	0.259	0.259	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.008	-0.009	9.250	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.015	-0.004	12.716	0.065	0.065	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.025	0.007	16.358	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.029	0.033	18.916	0.040	0.040	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.033	-0.003	21.179	0.043	0.043	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.914	0.965	21.595	0.218	0.218	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.967	0.978	23.348	0.288	0.288	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.797	-0.911	24.624	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.083	-0.038	25.718	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	0.024	27.549	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.960	0.977	25.365	0.154	0.154	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.020	0.014	21.972	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	GLN	0	0.009	0.014	20.816	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.006	0.018	20.324	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.022	-0.022	16.929	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.013	0.014	18.643	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.008	0.009	12.359	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.829	0.876	16.351	0.401	0.401	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.663	-0.803	10.938	-1.298	-1.298	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.899	0.929	8.607	0.848	0.848	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.105	-0.070	12.896	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.094	0.056	14.860	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.040	-0.022	16.155	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.026	0.019	13.018	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.020	-0.020	16.517	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.023	-0.014	13.581	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.007	0.016	15.913	0.090	0.090	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.015	-0.014	15.516	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.015	-0.006	17.719	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.053	-0.023	19.606	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.036	-0.012	17.115	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	LYN	0	0.039	0.023	20.734	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.013	-0.015	20.783	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.030	0.023	19.353	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.020	0.012	22.645	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.003	-0.001	22.409	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.782	-0.864	20.625	-0.353	-0.353	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.022	0.006	18.831	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.045	-0.011	14.326	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.022	-0.022	13.481	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.781	0.859	6.565	0.496	0.496	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.033	-0.016	9.354	0.214	0.214	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.945	0.966	5.174	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	-0.009	7.337	0.473	0.473	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.019	0.026	8.219	-0.362	-0.362	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.014	0.012	8.877	0.081	0.081	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.007	11.627	0.118	0.118	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.871	-0.940	15.367	-0.527	-0.527	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.068	-0.067	18.175	0.090	0.090	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.030	0.008	20.866	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.904	0.952	23.750	0.312	0.312	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.006	0.016	20.110	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.015	-0.004	20.475	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.018	0.014	18.778	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.020	-0.007	19.206	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	0.001	13.955	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.834	-0.894	15.870	-0.492	-0.492	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.006	9.981	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.057	-0.035	13.088	0.113	0.113	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.011	-0.014	11.526	-0.075	-0.075	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.779	0.867	10.681	0.710	0.710	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.812	-0.891	9.747	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.011	-0.012	11.077	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.854	-0.901	11.136	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.026	-0.031	13.546	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.000	0.007	10.038	0.045	0.045	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.016	-0.001	14.598	0.065	0.065	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.026	-0.017	17.831	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.027	0.006	20.838	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.010	23.242	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.904	-0.949	26.823	-0.118	-0.118	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.015	-0.009	27.779	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.004	-0.005	25.768	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.043	-0.015	28.921	0.003	0.003	0.000	0.000	0.000	0.000
94	A	111	TYR	0	0.084	0.022	29.689	0.001	0.001	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.910	0.945	28.644	0.153	0.153	0.000	0.000	0.000	0.000
96	A	113	TYR	0	0.016	0.000	26.297	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	114	VAL	0	-0.006	-0.006	23.877	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	115	THR	0	-0.008	0.001	24.520	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	116	LEU	0	0.002	-0.005	24.158	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	117	ARG	1	0.829	0.913	20.231	0.287	0.287	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.004	0.014	21.048	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	119	GLU	-1	-0.835	-0.940	19.691	-0.513	-0.513	0.000	0.000	0.000	0.000
103	A	120	LYS	1	0.978	0.983	22.614	0.268	0.268	0.000	0.000	0.000	0.000
104	A	121	ALA	0	-0.037	-0.003	25.431	0.018	0.018	0.000	0.000	0.000	0.000
105	A	122	ARG	1	0.859	0.928	16.876	0.525	0.525	0.000	0.000	0.000	0.000
106	A	123	ALA	0	0.012	0.013	23.401	0.004	0.004	0.000	0.000	0.000	0.000
107	A	124	PRO	0	0.049	0.021	24.363	0.003	0.003	0.000	0.000	0.000	0.000
108	A	125	LEU	0	-0.022	-0.002	23.962	0.010	0.010	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.845	0.947	17.978	0.400	0.400	0.000	0.000	0.000	0.000
110	A	127	VAL	0	0.038	0.010	22.751	0.003	0.003	0.000	0.000	0.000	0.000
111	A	128	GLN	0	0.057	0.039	25.674	0.013	0.013	0.000	0.000	0.000	0.000
112	A	129	ALA	0	-0.011	-0.003	22.738	0.012	0.012	0.000	0.000	0.000	0.000
113	A	130	ALA	0	-0.030	-0.012	23.471	0.009	0.009	0.000	0.000	0.000	0.000
114	A	131	LEU	0	0.017	0.016	24.877	0.012	0.012	0.000	0.000	0.000	0.000
115	A	132	VAL	0	0.015	0.001	27.235	0.011	0.011	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.806	0.890	21.119	0.214	0.214	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.025	0.004	26.322	0.010	0.010	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.009	-0.008	28.671	0.009	0.009	0.000	0.000	0.000	0.000
119	A	136	ARG	1	0.836	0.899	27.183	0.077	0.077	0.000	0.000	0.000	0.000
120	A	137	ARG	1	0.814	0.904	23.736	0.138	0.138	0.000	0.000	0.000	0.000
121	A	138	TYR	0	0.031	0.012	29.583	0.009	0.009	0.000	0.000	0.000	0.000
122	A	139	LEU	0	0.023	0.005	32.880	0.007	0.007	0.000	0.000	0.000	0.000
123	A	140	ASP	-1	-0.826	-0.882	30.022	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	141	ARG	1	0.740	0.842	30.981	0.080	0.080	0.000	0.000	0.000	0.000
125	A	142	GLN	0	-0.082	-0.038	33.855	0.004	0.004	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.915	-0.947	36.283	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	144	PHE	0	-0.057	-0.032	36.322	0.002	0.002	0.000	0.000	0.000	0.000
128	A	145	THR	0	-0.020	-0.004	35.620	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.795	-0.879	30.343	-0.054	-0.054	0.000	0.000	0.000	0.000
130	A	147	ILE	0	-0.053	-0.033	34.529	0.007	0.007	0.000	0.000	0.000	0.000
131	A	148	PHE	0	-0.040	-0.027	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	149	THR	0	-0.072	-0.045	36.147	0.006	0.006	0.000	0.000	0.000	0.000
133	A	150	PRO	0	-0.052	-0.022	38.450	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.028	-0.008	43.138	0.001	0.001	0.000	0.000	0.000	0.000
135	A	180	GLN	0	0.015	0.012	44.508	0.000	0.000	0.000	0.000	0.000	0.000
136	A	181	LEU	0	0.045	0.024	46.488	0.000	0.000	0.000	0.000	0.000	0.000
137	A	182	TYR	0	0.006	0.003	43.372	0.003	0.003	0.000	0.000	0.000	0.000
138	A	183	LYS	1	0.887	0.934	40.032	0.045	0.045	0.000	0.000	0.000	0.000
139	A	184	GLN	0	0.035	0.003	43.916	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	ILE	0	-0.016	-0.016	46.596	0.002	0.002	0.000	0.000	0.000	0.000
141	A	186	MET	0	0.020	0.008	41.128	0.002	0.002	0.000	0.000	0.000	0.000
142	A	187	VAL	0	-0.030	0.025	44.158	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	-0.010	-0.003	45.648	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	VAL	0	-0.102	-0.047	43.309	0.003	0.003	0.000	0.000	0.000	0.000
145	A	190	PHE	0	-0.011	-0.034	39.809	0.003	0.003	0.000	0.000	0.000	0.000
146	A	191	GLU	-1	-0.899	-0.930	42.590	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.854	0.917	40.586	0.027	0.027	0.000	0.000	0.000	0.000
148	A	193	VAL	0	-0.001	0.001	38.764	0.002	0.002	0.000	0.000	0.000	0.000
149	A	194	TYR	0	-0.036	-0.064	31.610	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	195	GLU	-1	-0.794	-0.869	35.051	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	196	VAL	0	-0.013	-0.004	30.101	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	197	ALA	0	-0.004	-0.005	32.638	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	PRO	0	-0.002	-0.006	33.271	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	199	VAL	0	-0.014	0.006	35.835	0.005	0.005	0.000	0.000	0.000	0.000
155	A	213	GLU	-1	-0.883	-0.924	35.420	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	214	TYR	0	-0.037	-0.020	36.048	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	215	LEU	0	-0.021	-0.021	29.964	0.004	0.004	0.000	0.000	0.000	0.000
158	A	216	SER	0	-0.043	-0.034	34.430	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	217	LEU	0	-0.049	-0.024	32.245	0.000	0.000	0.000	0.000	0.000	0.000
160	A	218	ASP	-1	-0.789	-0.874	35.869	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	219	VAL	0	0.006	0.004	37.834	0.001	0.001	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.754	-0.855	40.163	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	221	MET	0	-0.013	-0.002	42.655	0.001	0.001	0.000	0.000	0.000	0.000
164	A	222	GLY	0	0.040	-0.004	44.784	0.000	0.000	0.000	0.000	0.000	0.000
165	A	223	PHE	0	-0.074	-0.038	47.670	0.000	0.000	0.000	0.000	0.000	0.000
166	A	224	ILE	0	-0.046	0.003	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	225	ALA	0	-0.033	-0.026	50.411	0.002	0.002	0.000	0.000	0.000	0.000
168	A	226	ASP	-1	-0.877	-0.954	52.026	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	227	GLU	-1	-0.836	-0.949	50.518	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	228	GLU	-1	-0.832	-0.899	49.217	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	229	ASP	-1	-0.786	-0.877	47.442	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	230	LEU	0	-0.077	-0.028	45.308	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	231	MET	0	-0.009	0.006	44.261	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	232	ARG	1	0.839	0.907	44.170	0.041	0.041	0.000	0.000	0.000	0.000
175	A	233	LEU	0	-0.014	0.001	39.400	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	234	GLU	-1	-0.764	-0.890	39.975	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	235	GLU	-1	-0.777	-0.876	39.294	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	236	ALA	0	0.002	0.003	38.351	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	237	LEU	0	-0.033	-0.002	34.370	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	238	LEU	0	-0.006	-0.020	34.506	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	239	ALA	0	-0.015	-0.003	34.397	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	240	GLU	-1	-0.767	-0.859	30.040	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	241	MET	0	-0.055	-0.015	30.117	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.017	-0.018	29.366	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	243	GLU	-1	-0.828	-0.899	28.730	-0.184	-0.184	0.000	0.000	0.000	0.000
186	A	244	GLU	-1	-0.766	-0.834	23.676	-0.197	-0.197	0.000	0.000	0.000	0.000
187	A	245	ALA	0	-0.024	-0.022	24.750	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	246	LEU	0	-0.015	-0.007	24.903	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	247	ASN	0	-0.072	-0.047	23.395	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	248	THR	0	-0.089	-0.036	20.227	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	249	ALA	0	-0.067	-0.047	20.038	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.097	0.060	22.281	0.007	0.007	0.000	0.000	0.000	0.000
193	A	251	ASP	-1	-0.838	-0.914	18.615	-0.509	-0.509	0.000	0.000	0.000	0.000
194	A	252	GLU	-1	-0.861	-0.954	20.495	-0.399	-0.399	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.018	0.025	23.752	0.019	0.019	0.000	0.000	0.000	0.000
196	A	254	ARG	1	0.878	0.929	21.893	0.381	0.381	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.048	-0.012	22.724	0.012	0.012	0.000	0.000	0.000	0.000
198	A	256	LEU	0	-0.087	-0.056	26.366	0.008	0.008	0.000	0.000	0.000	0.000
199	A	257	GLY	0	-0.023	-0.002	29.356	0.015	0.015	0.000	0.000	0.000	0.000
200	A	258	ALA	0	-0.009	0.018	30.942	0.014	0.014	0.000	0.000	0.000	0.000
201	A	259	THR	0	-0.013	-0.005	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	260	TRP	0	0.031	0.003	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	261	PRO	0	-0.019	-0.011	34.691	0.004	0.004	0.000	0.000	0.000	0.000
204	A	262	SER	0	0.040	0.034	37.452	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	263	PHE	0	-0.015	-0.012	35.182	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	264	PRO	0	-0.012	0.001	36.748	0.005	0.005	0.000	0.000	0.000	0.000
207	A	265	GLN	0	-0.057	-0.049	39.885	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	266	ASP	-1	-0.895	-0.931	42.479	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	267	ILE	0	-0.052	-0.002	41.913	0.000	0.000	0.000	0.000	0.000	0.000
210	A	268	PRO	0	0.011	0.005	46.213	0.004	0.004	0.000	0.000	0.000	0.000
211	A	269	ARG	1	0.792	0.877	46.938	0.058	0.058	0.000	0.000	0.000	0.000
212	A	270	LEU	0	-0.027	-0.011	51.802	0.001	0.001	0.000	0.000	0.000	0.000
213	A	271	THR	0	0.025	0.022	54.303	0.000	0.000	0.000	0.000	0.000	0.000
214	A	272	HIS	0	0.051	0.013	55.770	0.001	0.001	0.000	0.000	0.000	0.000
215	A	273	ALA	0	-0.003	-0.006	57.331	0.000	0.000	0.000	0.000	0.000	0.000
216	A	274	GLU	-1	-0.887	-0.957	58.761	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	275	ALA	0	0.063	0.027	55.810	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	276	LYS	1	0.910	0.965	57.650	0.042	0.042	0.000	0.000	0.000	0.000
219	A	277	ARG	1	0.924	0.973	60.243	0.042	0.042	0.000	0.000	0.000	0.000
220	A	278	ILE	0	0.015	0.022	57.173	0.000	0.000	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.009	0.002	55.369	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	280	LYS	1	0.856	0.927	59.279	0.041	0.041	0.000	0.000	0.000	0.000
223	A	281	GLU	-1	-0.924	-0.978	62.845	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	282	GLU	-1	-0.884	-0.934	59.947	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	283	LEU	0	-0.054	-0.025	55.339	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	284	GLY	0	-0.014	0.021	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	285	TYR	0	0.039	0.004	56.911	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	286	PRO	0	-0.058	-0.023	60.400	0.001	0.001	0.000	0.000	0.000	0.000
229	A	287	VAL	0	-0.013	-0.001	57.807	0.000	0.000	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.024	0.014	59.240	0.002	0.002	0.000	0.000	0.000	0.000
231	A	289	GLN	0	-0.080	-0.063	59.834	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	290	ASP	-1	-0.879	-0.943	55.550	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	291	LEU	0	-0.045	-0.019	53.057	0.000	0.000	0.000	0.000	0.000	0.000
234	A	292	SER	0	0.025	0.012	52.842	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	293	GLU	-1	-0.875	-0.946	46.486	-0.081	-0.081	0.000	0.000	0.000	0.000
236	A	294	GLU	-1	-0.815	-0.876	49.827	-0.074	-0.074	0.000	0.000	0.000	0.000
237	A	295	ALA	0	-0.009	-0.003	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	296	GLU	-1	-0.897	-0.964	48.412	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	297	ARG	1	0.747	0.840	47.466	0.075	0.075	0.000	0.000	0.000	0.000
240	A	298	LEU	0	-0.028	-0.011	49.282	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	299	LEU	0	-0.015	-0.014	51.362	0.000	0.000	0.000	0.000	0.000	0.000
242	A	300	GLY	0	-0.005	-0.002	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	301	GLU	-1	-0.904	-0.954	48.395	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	302	TYR	0	-0.015	-0.011	49.979	0.000	0.000	0.000	0.000	0.000	0.000
245	A	303	ALA	0	-0.001	0.003	48.666	0.002	0.002	0.000	0.000	0.000	0.000
246	A	304	LYS	1	0.805	0.882	42.884	0.103	0.103	0.000	0.000	0.000	0.000
247	A	305	GLU	-1	-0.962	-0.961	48.257	-0.076	-0.076	0.000	0.000	0.000	0.000
248	A	306	ARG	1	0.818	0.918	51.622	0.057	0.057	0.000	0.000	0.000	0.000
249	A	307	TRP	0	-0.005	-0.020	49.396	0.002	0.002	0.000	0.000	0.000	0.000
250	A	308	GLY	0	0.015	0.029	47.603	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	309	SER	0	-0.061	-0.035	44.780	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	310	ASP	-1	-0.828	-0.902	41.335	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	311	TRP	0	-0.002	-0.025	36.954	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	312	LEU	0	0.022	0.020	44.159	0.002	0.002	0.000	0.000	0.000	0.000
255	A	313	PHE	0	0.051	0.037	44.014	0.000	0.000	0.000	0.000	0.000	0.000
256	A	314	VAL	0	-0.011	0.011	48.728	0.002	0.002	0.000	0.000	0.000	0.000
257	A	315	THR	0	0.042	-0.009	51.326	0.001	0.001	0.000	0.000	0.000	0.000
258	A	316	ARG	1	0.816	0.882	53.642	0.036	0.036	0.000	0.000	0.000	0.000
259	A	317	TYR	0	0.023	-0.001	50.953	0.001	0.001	0.000	0.000	0.000	0.000
260	A	318	PRO	0	0.024	0.014	56.505	0.002	0.002	0.000	0.000	0.000	0.000
261	A	319	ARG	1	0.980	0.989	58.408	0.026	0.026	0.000	0.000	0.000	0.000
262	A	320	SER	0	-0.029	-0.025	59.429	0.000	0.000	0.000	0.000	0.000	0.000
263	A	321	VAL	0	-0.023	0.003	56.127	0.001	0.001	0.000	0.000	0.000	0.000
264	A	322	ARG	1	0.862	0.913	50.632	0.047	0.047	0.000	0.000	0.000	0.000
265	A	323	PRO	0	0.006	0.002	51.574	0.002	0.002	0.000	0.000	0.000	0.000
266	A	324	PHE	0	0.052	0.020	54.901	0.000	0.000	0.000	0.000	0.000	0.000
267	A	325	TYR	0	0.035	0.040	49.734	0.000	0.000	0.000	0.000	0.000	0.000
268	A	326	THR	0	-0.015	-0.014	53.226	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	327	TYR	0	-0.040	-0.026	54.757	0.001	0.001	0.000	0.000	0.000	0.000
270	A	328	PRO	0	-0.045	-0.023	56.763	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	329	GLU	-1	-0.764	-0.864	59.507	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	330	GLU	-1	-0.929	-0.972	62.048	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	331	ASP	-1	-0.842	-0.884	63.081	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	332	GLY	0	0.006	0.014	64.301	0.000	0.000	0.000	0.000	0.000	0.000
275	A	333	THR	0	-0.122	-0.074	59.373	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	334	THR	0	-0.013	-0.019	56.281	0.001	0.001	0.000	0.000	0.000	0.000
277	A	335	ARG	1	0.834	0.927	54.318	0.029	0.029	0.000	0.000	0.000	0.000
278	A	336	SER	0	-0.034	-0.046	51.629	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	337	PHE	0	-0.018	-0.022	45.065	0.001	0.001	0.000	0.000	0.000	0.000
280	A	338	ASP	-1	-0.733	-0.795	47.184	-0.056	-0.056	0.000	0.000	0.000	0.000
281	A	339	LEU	0	-0.024	-0.004	41.461	0.000	0.000	0.000	0.000	0.000	0.000
282	A	340	LEU	0	-0.030	-0.009	44.378	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	341	PHE	0	0.007	-0.004	36.684	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	342	ARG	1	0.781	0.864	36.759	0.128	0.128	0.000	0.000	0.000	0.000
285	A	343	GLY	0	0.022	0.007	42.932	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	344	LEU	0	-0.039	-0.019	40.321	0.001	0.001	0.000	0.000	0.000	0.000
287	A	345	GLU	-1	-0.802	-0.887	43.410	-0.075	-0.075	0.000	0.000	0.000	0.000
288	A	346	ILE	0	-0.096	-0.050	38.858	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	347	THR	0	0.030	-0.020	40.372	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	348	SER	0	-0.008	0.004	42.883	0.002	0.002	0.000	0.000	0.000	0.000
291	A	349	GLY	0	0.006	-0.015	45.002	0.000	0.000	0.000	0.000	0.000	0.000
292	A	350	GLY	0	0.001	0.008	47.131	0.000	0.000	0.000	0.000	0.000	0.000
293	A	351	GLN	0	0.027	0.027	49.296	0.000	0.000	0.000	0.000	0.000	0.000
294	A	352	ARG	1	0.757	0.845	45.937	0.039	0.039	0.000	0.000	0.000	0.000
295	A	353	ILE	0	-0.031	-0.007	52.861	0.001	0.001	0.000	0.000	0.000	0.000
296	A	354	HIS	0	0.021	0.009	54.336	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	355	ARG	1	0.929	0.973	55.895	0.017	0.017	0.000	0.000	0.000	0.000
298	A	356	TYR	0	0.055	0.014	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	357	GLU	-1	-0.880	-0.961	60.670	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	358	GLU	-1	-0.865	-0.932	61.203	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	359	LEU	0	-0.023	0.000	56.117	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	360	LEU	0	0.016	0.005	60.351	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	361	GLU	-1	-0.858	-0.920	63.358	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	362	SER	0	-0.049	-0.035	59.503	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	363	LEU	0	-0.012	-0.004	58.769	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	364	LYS	1	0.888	0.936	62.256	0.016	0.016	0.000	0.000	0.000	0.000
307	A	365	ALA	0	-0.037	0.000	64.528	0.000	0.000	0.000	0.000	0.000	0.000
308	A	366	LYS	1	0.809	0.905	58.635	0.031	0.031	0.000	0.000	0.000	0.000
309	A	367	GLY	0	-0.035	-0.011	64.019	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	368	MET	0	-0.092	-0.042	57.665	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	369	ASP	-1	-0.836	-0.939	63.095	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	370	PRO	0	-0.009	-0.018	62.400	0.000	0.000	0.000	0.000	0.000	0.000
313	A	371	GLU	-1	-0.914	-0.941	62.049	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	372	ALA	0	-0.042	-0.010	60.397	0.001	0.001	0.000	0.000	0.000	0.000
315	A	373	PHE	0	-0.056	-0.037	55.364	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	374	HIS	0	0.026	0.014	58.091	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	375	GLY	0	-0.026	-0.022	55.644	0.001	0.001	0.000	0.000	0.000	0.000
318	A	376	TYR	0	-0.075	-0.055	51.261	0.000	0.000	0.000	0.000	0.000	0.000
319	A	377	LEU	0	0.043	-0.003	54.631	0.000	0.000	0.000	0.000	0.000	0.000
320	A	378	GLU	-1	-0.785	-0.872	55.930	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	379	VAL	0	0.056	0.026	51.133	0.001	0.001	0.000	0.000	0.000	0.000
322	A	380	PHE	0	-0.038	-0.019	52.616	0.000	0.000	0.000	0.000	0.000	0.000
323	A	381	LYS	1	0.778	0.888	56.539	0.009	0.009	0.000	0.000	0.000	0.000
324	A	382	TYR	0	-0.108	-0.055	55.223	0.002	0.002	0.000	0.000	0.000	0.000
325	A	383	GLY	0	-0.028	-0.003	55.243	0.000	0.000	0.000	0.000	0.000	0.000
326	A	384	MET	0	0.014	0.032	50.084	0.000	0.000	0.000	0.000	0.000	0.000
327	A	385	PRO	0	0.029	0.021	50.499	0.000	0.000	0.000	0.000	0.000	0.000
328	A	386	PRO	0	0.006	0.005	52.574	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	387	HIS	0	0.009	0.002	48.581	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	388	GLY	0	0.030	0.001	47.997	0.000	0.000	0.000	0.000	0.000	0.000
331	A	389	GLY	0	0.039	0.039	44.731	0.001	0.001	0.000	0.000	0.000	0.000
332	A	390	PHE	0	-0.041	-0.028	39.574	0.000	0.000	0.000	0.000	0.000	0.000
333	A	391	ALA	0	0.017	0.024	40.283	0.001	0.001	0.000	0.000	0.000	0.000
334	A	392	ILE	0	0.033	0.017	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	393	GLY	0	0.030	0.013	37.441	0.000	0.000	0.000	0.000	0.000	0.000
336	A	394	ALA	0	-0.019	-0.017	32.143	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	395	GLU	-1	-0.729	-0.866	32.417	-0.115	-0.115	0.000	0.000	0.000	0.000
338	A	396	ARG	1	0.858	0.922	34.169	0.075	0.075	0.000	0.000	0.000	0.000
339	A	397	LEU	0	0.058	0.048	33.901	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	398	THR	0	0.014	-0.016	29.880	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	399	GLN	0	-0.063	-0.038	32.752	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	400	LYS	1	0.895	0.954	34.960	0.100	0.100	0.000	0.000	0.000	0.000
343	A	401	LEU	0	-0.023	0.007	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	402	LEU	0	-0.052	-0.047	28.873	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	403	GLY	0	0.007	0.024	32.818	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	404	LEU	0	-0.063	-0.033	31.000	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	405	PRO	0	0.012	-0.002	35.083	0.009	0.009	0.000	0.000	0.000	0.000
348	A	406	ASN	0	0.013	-0.003	36.615	0.008	0.008	0.000	0.000	0.000	0.000
349	A	407	VAL	0	0.142	0.078	35.785	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	408	ARG	1	0.919	0.946	34.632	0.112	0.112	0.000	0.000	0.000	0.000
351	A	409	TYR	0	-0.056	-0.034	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	410	ALA	0	0.007	0.025	30.230	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	411	ARG	1	0.787	0.864	30.195	0.102	0.102	0.000	0.000	0.000	0.000
354	A	412	ALA	0	0.026	0.018	26.590	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	413	PHE	0	0.002	-0.014	25.200	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	414	PRO	0	0.009	0.026	30.796	0.010	0.010	0.000	0.000	0.000	0.000

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