FMO DATABASE

FMODB ID: 5NJ1Z

Calculation Name: 2YV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKU8

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	328
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4838024.119383
FMO2-HF: Nuclear repulsion	4714196.562106
FMO2-HF: Total energy	-123827.557277
FMO2-MP2: Total energy	-124195.509832

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.
-10.681	-2.78	17.207	-8.426	-16.681	-0.034

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 : -0.003 / q_NPA : 0.001

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	0.037	0.011	2.282	-1.871	0.464	0.935	-1.060	-2.210	0.001
4	A	4	ALA	0	-0.012	-0.016	4.723	0.141	0.192	-0.001	-0.013	-0.036	0.000
5	A	5	VAL	0	0.003	-0.013	8.413	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.015	0.017	11.024	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.046	-0.039	13.950	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.018	0.007	15.367	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.001	-0.009	16.329	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.000	0.023	19.121	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.001	-0.007	19.957	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.077	0.036	16.324	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.047	0.029	15.214	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.940	0.955	15.298	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.787	-0.874	17.144	-0.215	-0.215	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.058	-0.034	11.225	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.029	0.012	12.138	-0.095	-0.095	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.908	0.945	13.128	0.132	0.132	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.015	12.648	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.003	0.006	6.885	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.830	-0.922	10.205	-0.480	-0.480	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.071	-0.041	12.517	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.851	0.939	11.235	0.714	0.714	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.076	-0.038	10.924	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.026	0.013	2.948	-0.860	-0.063	0.125	-0.149	-0.773	0.000
26	A	26	PRO	0	-0.003	0.002	4.783	0.156	0.315	-0.001	-0.025	-0.132	0.000
27	A	27	LEU	0	-0.048	-0.003	2.537	-3.783	-1.887	0.563	-0.948	-1.511	-0.009
28	A	28	SER	0	-0.060	-0.027	2.190	-0.082	-1.782	6.346	-1.951	-2.695	0.002
29	A	29	GLU	-1	-0.808	-0.887	3.514	0.571	1.045	0.020	-0.048	-0.445	0.001
30	A	30	LEU	0	0.000	-0.018	6.143	-0.855	-0.855	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.852	0.932	8.583	-0.866	-0.866	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.016	10.506	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.035	0.004	11.380	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.005	0.011	15.334	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.021	0.007	18.791	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.075	0.007	21.795	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.953	0.975	24.066	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.025	0.001	21.356	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.055	0.028	21.668	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.036	0.021	22.651	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.076	-0.040	22.216	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.976	0.989	20.196	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.039	-0.013	16.812	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.004	-0.011	18.189	0.022	0.022	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.010	-0.026	9.337	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.979	1.000	8.250	0.744	0.744	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.051	-0.020	15.340	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.945	-0.958	13.578	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.940	-0.972	17.042	0.030	0.030	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.026	-0.016	13.329	0.040	0.040	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.032	-0.014	15.881	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.024	-0.028	16.199	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.870	-0.924	15.852	0.322	0.322	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.019	-0.018	17.897	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.016	-0.030	15.434	0.029	0.029	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.019	0.009	17.204	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.823	-0.901	19.307	0.249	0.249	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.005	-0.018	19.512	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.081	-0.032	15.134	0.032	0.032	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.065	0.040	12.700	0.077	0.077	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.061	-0.025	10.338	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.080	-0.043	5.916	0.134	0.134	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.685	-0.800	2.464	3.858	3.880	6.891	-2.978	-3.934	-0.020
64	A	64	LEU	0	0.027	0.034	3.560	-1.537	-0.472	0.131	-0.202	-0.995	0.001
65	A	65	VAL	0	0.000	-0.004	5.272	-0.718	-0.728	-0.001	-0.010	0.020	0.000
66	A	66	LEU	0	0.008	0.010	6.675	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.033	-0.005	10.143	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.028	-0.012	13.752	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.021	-0.001	16.627	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.009	0.009	19.015	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.074	0.025	20.638	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.037	-0.007	22.762	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.027	-0.002	18.788	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.007	-0.009	18.338	0.032	0.032	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.940	0.971	19.275	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.027	-0.021	22.136	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.794	0.883	17.084	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.003	0.015	15.804	0.041	0.041	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.036	0.005	15.262	0.054	0.054	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.034	0.015	16.059	0.042	0.042	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.017	0.000	12.027	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.055	0.031	11.200	0.116	0.116	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-1.040	-0.985	12.226	0.381	0.381	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.063	-0.030	12.735	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.034	-0.023	10.047	0.151	0.151	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.038	0.001	7.121	0.309	0.309	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.012	6.222	-0.433	-0.433	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.036	-0.024	7.932	0.061	0.061	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.043	0.034	9.549	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.733	-0.825	12.067	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.001	-0.012	15.191	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.123	-0.078	17.439	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.025	0.014	20.282	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.087	-0.059	20.859	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.065	0.006	18.574	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.811	0.909	20.925	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.046	-0.027	22.274	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.843	-0.917	22.428	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.030	22.617	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.025	-0.001	18.532	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.032	-0.005	16.944	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.006	0.023	15.432	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.002	-0.001	17.397	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.007	14.681	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.048	0.027	17.434	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.006	-0.007	13.938	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.844	-0.924	16.311	-0.416	-0.416	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.063	-0.058	19.634	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.027	0.009	18.864	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.881	0.958	11.640	0.801	0.801	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.824	-0.912	14.505	-0.343	-0.343	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.844	0.893	16.173	0.240	0.240	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.020	0.027	9.881	0.063	0.063	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.033	-0.017	9.107	0.090	0.090	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.065	-0.029	12.796	0.028	0.028	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.002	0.014	9.229	0.130	0.130	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.925	0.945	13.825	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.013	0.002	12.100	0.045	0.045	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.032	-0.019	12.081	0.094	0.094	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.027	0.013	10.746	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.046	-0.016	14.540	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.050	0.010	15.363	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.029	-0.016	17.314	0.031	0.031	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.007	0.004	20.772	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.755	-0.781	22.941	-0.125	-0.125	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.025	-0.066	24.109	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.023	-0.018	24.641	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.021	0.022	21.249	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.001	-0.002	23.039	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.021	0.026	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.014	0.007	24.103	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.064	-0.004	20.412	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.030	0.029	24.728	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.034	-0.034	28.383	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.011	0.015	23.153	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.008	-0.032	26.317	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.010	0.013	28.695	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.049	0.045	28.938	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.911	0.978	25.724	0.236	0.236	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.027	0.009	30.297	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.000	-0.043	33.232	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.057	0.015	33.965	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.027	0.034	34.191	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.891	0.934	36.008	0.078	0.078	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.787	0.867	37.925	0.073	0.073	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.044	0.033	33.741	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.019	-0.011	37.025	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	0.020	33.239	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.003	0.022	36.611	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.004	-0.015	32.054	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.055	-0.028	34.119	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.009	-0.032	29.055	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.009	0.014	29.475	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.036	0.016	30.755	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.007	-0.024	25.669	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.004	0.015	26.130	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.079	-0.031	27.204	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.010	-0.006	25.400	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.032	-0.013	24.905	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.826	0.904	26.847	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.091	0.042	29.764	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.053	-0.023	27.130	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.856	-0.919	30.752	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.802	-0.905	32.529	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.061	0.036	34.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.038	0.006	32.561	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.025	0.002	36.628	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.784	-0.881	38.639	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.057	-0.045	39.064	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.017	-0.009	40.166	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.784	0.864	42.703	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.003	0.008	44.448	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.051	-0.033	44.673	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.052	-0.016	45.553	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.046	-0.013	49.343	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.876	-0.923	46.683	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.009	-0.004	47.728	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.005	-0.003	43.206	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.806	0.894	40.752	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.050	-0.016	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.887	-0.948	37.415	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.068	-0.023	33.210	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.039	-0.019	32.919	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.005	0.005	36.504	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.022	0.005	39.263	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.033	0.009	40.132	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.009	0.001	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.003	-0.005	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.044	-0.014	41.503	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.006	0.007	41.947	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.004	-0.008	40.299	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.016	0.012	37.924	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.021	0.014	38.772	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.028	-0.045	37.499	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.035	0.003	31.685	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.847	-0.930	30.700	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.044	-0.028	33.684	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.000	0.008	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.047	-0.033	34.659	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.898	-0.956	39.038	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.078	-0.063	38.706	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.011	0.017	41.911	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.010	0.013	37.393	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.012	-0.051	35.522	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.920	0.947	27.267	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.795	-0.877	28.904	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.773	-0.861	31.372	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.018	0.020	33.203	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.810	0.905	26.293	0.062	0.062	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.005	0.011	29.055	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.013	0.016	30.505	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.011	0.001	29.262	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.754	-0.860	24.825	-0.106	-0.106	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.029	0.007	25.633	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.047	-0.039	27.531	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.840	0.926	21.904	0.080	0.080	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.067	-0.042	21.716	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.041	-0.035	23.472	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.038	0.001	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.879	-0.961	27.237	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.928	-0.970	30.912	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.058	-0.028	33.006	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.053	-0.001	31.405	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.906	0.959	35.329	0.063	0.063	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.029	0.015	32.146	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.062	-0.020	36.402	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.034	-0.001	34.918	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.007	0.005	36.919	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.013	0.003	33.743	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.011	0.005	35.632	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.912	0.977	30.071	0.052	0.052	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.019	-0.014	35.297	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.017	0.011	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.035	-0.015	31.962	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.033	0.008	30.303	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.822	0.860	21.796	0.180	0.180	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.018	0.002	26.904	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.041	-0.076	27.156	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.029	0.009	29.797	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.956	29.645	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.039	-0.002	33.987	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.005	0.005	33.018	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.024	-0.013	36.419	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.041	-0.030	35.333	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.806	-0.862	38.621	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.001	-0.034	34.886	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.084	-0.026	38.760	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.865	0.945	35.820	0.123	0.123	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.014	0.023	40.849	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.020	0.025	38.537	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.012	-0.028	40.330	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.025	0.014	39.923	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.783	-0.925	39.412	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.009	0.027	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.002	-0.023	35.433	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.845	0.934	34.258	0.108	0.108	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.888	-0.942	34.060	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.020	0.006	31.173	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.021	-0.018	29.822	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.814	0.907	29.699	0.156	0.156	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.951	-0.967	28.539	-0.227	-0.227	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.085	-0.019	25.768	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.008	0.000	20.757	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.011	0.003	21.417	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.035	-0.034	22.302	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.821	-0.882	25.920	-0.184	-0.184	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.007	-0.001	28.205	0.014	0.014	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.040	-0.026	31.419	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.784	-0.926	34.088	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.857	-0.919	37.597	-0.122	-0.122	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.005	0.017	40.787	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.916	-0.945	43.715	-0.083	-0.083	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.059	-0.029	42.236	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.884	0.936	42.463	0.072	0.072	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.879	0.926	36.762	0.117	0.117	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.008	-0.002	37.048	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.008	0.036	32.460	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.002	-0.009	33.037	0.014	0.014	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.039	0.026	31.099	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.053	-0.028	31.321	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.031	-0.039	31.144	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.005	0.015	28.220	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.062	-0.058	26.543	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.011	0.009	24.161	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.797	0.879	22.806	0.166	0.166	0.000	0.000	0.000	0.000
286	A	286	TRP	0	-0.005	-0.021	16.594	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.891	-0.944	20.814	-0.315	-0.315	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.053	-0.018	23.474	0.014	0.014	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.755	-0.852	26.077	-0.158	-0.158	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.017	-0.014	29.532	0.008	0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.034	0.004	32.139	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.850	0.916	35.890	0.093	0.093	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.000	0.023	36.372	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.881	0.941	39.068	0.092	0.092	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.987	0.984	42.445	0.077	0.077	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.046	-0.034	42.885	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.022	-0.018	44.788	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.045	0.002	45.466	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.005	-0.018	41.456	0.003	0.003	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.915	-0.960	46.185	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.023	-0.029	41.966	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.054	0.020	41.589	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.060	-0.026	37.604	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.831	-0.878	39.822	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.004	-0.005	32.538	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.035	-0.019	35.705	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.040	0.015	29.248	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.025	0.002	29.588	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.078	0.044	25.841	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.767	-0.864	23.084	-0.170	-0.170	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.080	0.037	23.240	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.057	-0.025	21.020	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.002	0.003	18.381	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.874	0.950	18.282	0.286	0.286	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.088	0.039	18.481	0.030	0.030	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.018	-0.019	14.856	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.026	-0.015	13.713	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.033	-0.023	13.984	-0.073	-0.073	0.000	0.000	0.000	0.000
319	A	319	ASN	0	0.034	0.021	12.210	0.008	0.008	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.014	0.007	8.987	-0.044	-0.044	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.012	0.003	8.890	-0.222	-0.222	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.007	-0.019	10.846	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.020	0.016	4.480	-0.215	-0.074	-0.001	-0.008	-0.132	0.000
324	A	324	ALA	0	-0.030	-0.007	6.152	-0.521	-0.521	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.847	-0.917	7.889	-1.021	-1.021	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.930	-0.968	4.424	-0.849	-0.600	0.000	-0.021	-0.229	0.000
327	A	327	TRP	0	-0.063	-0.042	2.473	-3.300	-0.878	2.200	-1.013	-3.609	-0.010
328	A	328	LEU	0	-0.040	-0.004	5.588	0.270	0.270	0.000	0.000	0.000	0.000

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