FMO DATABASE

FMODB ID: M3Q2Z

Calculation Name: 3UAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UAU

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4985547.209115
FMO2-HF: Nuclear repulsion	4847902.127335
FMO2-HF: Total energy	-137645.08178
FMO2-MP2: Total energy	-138048.787946

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:17:MET)

Summations of interaction energy for fragment #1(A:17: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.
-4.016	-1.728	-0.035	-0.858	-1.392	-0.001

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / 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	19	GLY	0	0.024	0.003	3.751	-0.990	1.227	-0.034	-0.854	-1.328	-0.001
4	A	20	ASN	0	-0.075	-0.030	5.079	-0.343	-0.272	-0.001	-0.004	-0.064	0.000
5	A	21	SER	0	0.062	0.033	6.883	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	22	ILE	0	-0.048	-0.017	8.917	0.290	0.290	0.000	0.000	0.000	0.000
7	A	23	ASP	-1	-0.861	-0.901	12.222	-0.770	-0.770	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.854	-0.966	13.680	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.920	0.962	16.362	0.506	0.506	0.000	0.000	0.000	0.000
10	A	26	THR	0	0.046	0.031	16.652	0.066	0.066	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.001	-0.007	15.678	0.055	0.055	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.879	0.951	18.529	0.366	0.366	0.000	0.000	0.000	0.000
13	A	29	LYN	0	0.018	0.013	21.511	0.048	0.048	0.000	0.000	0.000	0.000
14	A	30	TYR	0	0.110	0.032	19.751	0.022	0.022	0.000	0.000	0.000	0.000
15	A	31	GLU	-1	-0.936	-0.960	22.705	-0.287	-0.287	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.026	-0.018	24.247	0.046	0.046	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.023	0.026	26.247	0.015	0.015	0.000	0.000	0.000	0.000
18	A	34	LEU	0	0.042	0.019	24.584	0.022	0.022	0.000	0.000	0.000	0.000
19	A	35	ASN	0	-0.019	-0.014	27.230	0.031	0.031	0.000	0.000	0.000	0.000
20	A	36	GLN	0	-0.046	-0.025	29.768	0.028	0.028	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.033	0.021	30.322	0.014	0.014	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.013	0.007	30.180	0.013	0.013	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.882	0.951	32.823	0.174	0.174	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.003	-0.004	35.440	0.006	0.006	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.859	-0.942	35.504	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	42	ILE	0	-0.068	-0.023	36.196	0.007	0.007	0.000	0.000	0.000	0.000
27	A	43	ALA	0	-0.009	0.004	38.811	0.007	0.007	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.059	-0.023	40.359	0.007	0.007	0.000	0.000	0.000	0.000
29	A	45	LEU	0	-0.008	-0.012	39.120	0.006	0.006	0.000	0.000	0.000	0.000
30	A	46	SER	0	-0.046	-0.042	42.735	0.003	0.003	0.000	0.000	0.000	0.000
31	A	47	GLN	0	-0.061	-0.001	44.480	0.004	0.004	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.945	-0.978	47.097	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	49	SER	0	-0.034	-0.005	47.201	0.005	0.005	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.049	-0.021	48.817	0.003	0.003	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.026	0.014	43.053	0.002	0.002	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.943	0.967	43.472	0.065	0.065	0.000	0.000	0.000	0.000
37	A	53	ILE	0	-0.006	-0.013	37.524	0.002	0.002	0.000	0.000	0.000	0.000
38	A	54	GLU	-1	-0.967	-0.971	38.406	-0.079	-0.079	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.000	-0.027	30.662	0.001	0.001	0.000	0.000	0.000	0.000
40	A	56	SER	0	-0.012	0.016	31.555	0.000	0.000	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.857	-0.918	29.123	-0.178	-0.178	0.000	0.000	0.000	0.000
42	A	58	PHE	0	0.005	-0.012	25.065	0.002	0.002	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.889	0.945	22.923	0.233	0.233	0.000	0.000	0.000	0.000
44	A	60	CYS	0	0.007	0.017	18.447	0.001	0.001	0.000	0.000	0.000	0.000
45	A	61	ASN	0	-0.005	0.004	15.188	0.042	0.042	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.047	0.013	12.257	0.038	0.038	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.935	-0.949	11.442	-0.554	-0.554	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.007	0.008	8.292	0.057	0.057	0.000	0.000	0.000	0.000
49	A	65	ASP	-1	-0.902	-0.955	9.083	-1.121	-1.121	0.000	0.000	0.000	0.000
50	A	66	PHE	0	-0.060	-0.041	11.299	0.131	0.131	0.000	0.000	0.000	0.000
51	A	67	ILE	0	0.037	0.027	13.727	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.065	-0.030	16.485	0.078	0.078	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.022	-0.029	21.965	0.028	0.028	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.021	-0.024	24.587	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	72	PRO	0	-0.017	-0.007	28.295	0.011	0.011	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.062	-0.053	30.639	0.004	0.004	0.000	0.000	0.000	0.000
57	A	74	PHE	0	0.043	0.049	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	75	LYS	1	0.944	0.954	35.402	0.067	0.067	0.000	0.000	0.000	0.000
59	A	76	THR	0	-0.019	-0.004	38.292	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.024	-0.017	40.972	0.005	0.005	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.074	0.051	44.824	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	79	LYS	1	0.853	0.904	47.409	0.043	0.043	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.913	-0.941	51.048	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.040	-0.017	53.772	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	82	ASN	0	-0.063	-0.015	56.981	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.797	-0.905	55.995	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	84	GLU	-1	-0.998	-0.995	53.662	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	85	TYR	0	-0.020	-0.032	47.656	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	86	GLN	0	-0.019	0.008	48.199	0.003	0.003	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.865	-0.922	41.784	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	88	LEU	0	-0.014	-0.003	42.770	0.004	0.004	0.000	0.000	0.000	0.000
72	A	89	PHE	0	0.023	-0.004	36.717	0.003	0.003	0.000	0.000	0.000	0.000
73	A	90	GLN	0	-0.088	-0.071	37.535	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.026	0.012	32.165	0.005	0.005	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.891	0.980	30.880	0.056	0.056	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.003	-0.020	27.573	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.004	0.015	27.894	0.013	0.013	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.902	0.955	22.114	0.106	0.106	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.030	0.006	22.725	0.021	0.021	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.824	0.901	14.465	0.233	0.233	0.000	0.000	0.000	0.000
81	A	98	SER	0	0.062	0.030	18.470	0.030	0.030	0.000	0.000	0.000	0.000
82	A	99	ASN	0	0.062	0.043	13.247	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.887	-0.919	15.542	-0.240	-0.240	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.039	-0.028	15.694	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	102	TYR	0	0.009	-0.016	16.504	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.881	0.933	12.437	0.864	0.864	0.000	0.000	0.000	0.000
87	A	104	GLY	0	0.010	0.008	16.909	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.891	-0.953	19.037	-0.478	-0.478	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.032	-0.013	21.477	0.021	0.021	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.027	-0.012	24.085	0.014	0.014	0.000	0.000	0.000	0.000
91	A	108	THR	0	-0.033	-0.037	27.009	0.017	0.017	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.010	0.017	27.820	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	110	ILE	0	0.015	0.036	23.311	0.011	0.011	0.000	0.000	0.000	0.000
94	A	111	SER	0	-0.040	-0.006	27.536	0.005	0.005	0.000	0.000	0.000	0.000
95	A	112	ILE	0	0.090	0.027	26.554	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.916	0.957	25.785	0.078	0.078	0.000	0.000	0.000	0.000
97	A	114	GLU	-1	-0.963	-0.991	22.713	-0.224	-0.224	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.026	0.006	21.952	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	116	TYR	0	0.066	0.025	20.805	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	117	ASN	0	-0.076	-0.045	19.610	0.013	0.013	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.883	-0.948	17.881	-0.313	-0.313	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.047	-0.011	16.004	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	120	PHE	0	-0.052	-0.041	14.833	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	121	LYS	1	0.918	0.969	14.291	0.390	0.390	0.000	0.000	0.000	0.000
105	A	122	ASN	0	-0.045	-0.026	11.055	0.071	0.071	0.000	0.000	0.000	0.000
106	A	123	GLN	0	-0.050	-0.029	9.877	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	124	LYS	1	0.934	0.957	9.443	-0.816	-0.816	0.000	0.000	0.000	0.000
108	A	125	SER	0	-0.003	-0.021	13.721	0.010	0.010	0.000	0.000	0.000	0.000
109	A	126	ILE	0	-0.041	0.037	15.352	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.012	0.000	16.723	0.058	0.058	0.000	0.000	0.000	0.000
111	A	128	SER	0	-0.051	-0.041	18.659	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	129	ASN	0	0.031	0.028	19.387	0.038	0.038	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.004	0.008	22.663	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.017	-0.018	23.963	0.020	0.020	0.000	0.000	0.000	0.000
115	A	132	PHE	0	0.001	-0.004	26.646	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.884	-0.958	26.641	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.877	-0.948	29.477	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	135	PHE	0	-0.030	-0.018	32.846	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.967	0.980	34.599	0.039	0.039	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.033	0.011	38.269	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.064	0.044	41.395	0.000	0.000	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.955	-0.990	44.392	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.989	0.988	47.494	0.032	0.032	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.079	0.048	44.652	0.002	0.002	0.000	0.000	0.000	0.000
125	A	142	VAL	0	-0.010	-0.007	45.219	0.003	0.003	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.046	-0.026	47.726	0.003	0.003	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.891	-0.945	49.679	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.043	-0.025	45.593	0.002	0.002	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.079	-0.069	49.822	0.005	0.005	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.043	-0.020	52.166	0.002	0.002	0.000	0.000	0.000	0.000
131	A	148	SER	0	-0.054	0.000	51.412	0.001	0.001	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.015	-0.004	51.678	0.001	0.001	0.000	0.000	0.000	0.000
133	A	150	PHE	0	-0.016	-0.005	53.767	0.001	0.001	0.000	0.000	0.000	0.000
134	A	151	GLN	0	-0.001	-0.007	55.577	0.000	0.000	0.000	0.000	0.000	0.000
135	A	152	GLN	0	-0.041	-0.029	57.573	0.001	0.001	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.866	-0.919	56.451	0.009	0.009	0.000	0.000	0.000	0.000
137	A	154	PRO	0	-0.004	-0.024	55.655	0.000	0.000	0.000	0.000	0.000	0.000
138	A	155	LYS	1	0.985	0.994	52.967	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.090	0.056	51.247	0.000	0.000	0.000	0.000	0.000	0.000
140	A	157	SER	0	0.008	0.020	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	158	SER	0	-0.029	-0.023	50.970	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	159	PHE	0	-0.029	-0.019	44.121	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.043	0.014	46.442	0.000	0.000	0.000	0.000	0.000	0.000
144	A	161	ASN	0	0.051	0.048	46.572	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.839	0.914	43.971	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	163	LEU	0	0.017	0.013	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.011	-0.001	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	165	SER	0	-0.059	-0.015	43.165	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.944	-0.959	39.325	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.093	-0.032	36.036	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.059	-0.082	33.982	0.008	0.008	0.000	0.000	0.000	0.000
152	A	169	THR	0	-0.025	0.001	27.291	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.020	-0.003	30.618	0.009	0.009	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.060	-0.045	26.181	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	172	PHE	0	0.012	0.006	27.201	0.012	0.012	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.869	-0.927	21.793	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	174	ASN	0	-0.022	-0.034	23.495	0.000	0.000	0.000	0.000	0.000	0.000
158	A	175	SER	0	-0.007	-0.003	19.761	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	176	ILE	0	0.075	0.045	20.336	0.012	0.012	0.000	0.000	0.000	0.000
160	A	177	ASN	0	-0.018	-0.019	18.415	0.023	0.023	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.945	0.982	19.058	0.065	0.065	0.000	0.000	0.000	0.000
162	A	179	GLN	0	-0.041	-0.018	20.333	0.033	0.033	0.000	0.000	0.000	0.000
163	A	180	GLU	-1	-0.905	-0.946	22.911	0.034	0.034	0.000	0.000	0.000	0.000
164	A	181	ASN	0	-0.095	-0.060	24.433	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.006	-0.025	26.011	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	183	TYR	0	0.009	0.010	22.101	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.061	-0.029	23.275	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.827	-0.902	23.537	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	186	ASN	0	-0.048	-0.028	24.009	0.022	0.022	0.000	0.000	0.000	0.000
170	A	187	LEU	0	0.012	0.016	25.090	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.837	-0.926	26.047	0.049	0.049	0.000	0.000	0.000	0.000
172	A	189	ILE	0	-0.015	0.000	27.778	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.904	0.957	24.599	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.042	0.021	30.243	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	192	TYR	0	-0.024	-0.009	26.223	0.008	0.008	0.000	0.000	0.000	0.000
176	A	193	ASN	0	0.037	0.023	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	194	ALA	0	0.022	0.018	33.810	0.007	0.007	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.903	0.952	35.090	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	196	LEU	0	0.057	0.023	36.411	0.002	0.002	0.000	0.000	0.000	0.000
180	A	197	ASN	0	-0.031	-0.006	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	198	PHE	0	0.029	0.003	33.923	0.005	0.005	0.000	0.000	0.000	0.000
182	A	199	ASN	0	-0.015	-0.012	28.742	0.000	0.000	0.000	0.000	0.000	0.000
183	A	200	THR	0	-0.035	-0.002	31.789	0.002	0.002	0.000	0.000	0.000	0.000
184	A	201	ASN	0	0.053	0.023	27.448	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	202	LEU	0	-0.030	-0.008	30.259	0.002	0.002	0.000	0.000	0.000	0.000
186	A	203	ASN	0	-0.035	-0.023	26.535	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	204	ILE	0	0.080	0.056	29.218	0.003	0.003	0.000	0.000	0.000	0.000
188	A	205	ASN	0	-0.026	-0.027	27.678	0.006	0.006	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.033	0.035	27.555	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.918	0.969	28.729	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.820	-0.905	25.224	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.916	-0.957	29.021	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.052	-0.017	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.024	0.011	25.276	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	212	ASN	0	0.017	-0.007	29.837	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	213	TYR	0	-0.032	-0.024	32.080	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	214	LEU	0	0.025	0.007	30.729	0.000	0.000	0.000	0.000	0.000	0.000
198	A	215	ASP	-1	-0.834	-0.932	30.264	-0.121	-0.121	0.000	0.000	0.000	0.000
199	A	216	SER	0	-0.043	-0.009	32.857	0.000	0.000	0.000	0.000	0.000	0.000
200	A	217	LYS	1	0.899	0.953	36.154	0.064	0.064	0.000	0.000	0.000	0.000
201	A	218	GLY	0	0.000	-0.015	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	219	ILE	0	-0.016	0.003	31.117	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	220	LYS	1	0.842	0.915	30.108	0.127	0.127	0.000	0.000	0.000	0.000
204	A	221	PHE	0	0.085	0.046	23.678	0.001	0.001	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.086	0.027	27.821	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	223	THR	0	-0.007	0.013	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	224	GLN	0	0.027	-0.042	25.333	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	225	THR	-1	-0.784	-0.929	27.402	-0.221	-0.221	0.000	0.000	0.000	0.000
209	A	226	LEU	0	-0.090	-0.045	22.927	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	227	ALA	0	-0.004	0.013	26.625	0.004	0.004	0.000	0.000	0.000	0.000
211	A	228	MET	0	-0.085	-0.031	26.164	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.840	-0.912	30.384	-0.153	-0.153	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.912	-0.973	33.584	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	231	GLN	0	-0.037	-0.024	36.586	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	232	ALA	0	0.074	0.025	39.394	0.005	0.005	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.053	-0.028	42.353	0.005	0.005	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.040	-0.028	39.556	0.006	0.006	0.000	0.000	0.000	0.000
218	A	235	GLU	-1	-0.899	-0.931	43.486	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	236	LEU	0	-0.072	-0.049	45.455	0.004	0.004	0.000	0.000	0.000	0.000
220	A	237	LEU	0	-0.091	-0.034	44.800	0.003	0.003	0.000	0.000	0.000	0.000
221	A	238	ASN	0	-0.042	-0.002	42.869	0.005	0.005	0.000	0.000	0.000	0.000
222	A	246	SER	0	-0.047	-0.033	48.703	0.002	0.002	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.822	-0.900	45.822	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	248	PHE	0	-0.042	-0.048	42.229	0.004	0.004	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.046	0.020	40.269	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	250	ASN	0	0.053	0.012	40.472	0.002	0.002	0.000	0.000	0.000	0.000
227	A	251	THR	0	-0.027	-0.024	39.609	0.005	0.005	0.000	0.000	0.000	0.000
228	A	252	ILE	0	0.037	0.023	36.021	0.001	0.001	0.000	0.000	0.000	0.000
229	A	253	GLN	0	-0.012	-0.004	36.699	0.004	0.004	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.919	0.977	38.388	0.028	0.028	0.000	0.000	0.000	0.000
231	A	255	TYR	0	-0.052	-0.026	33.694	0.005	0.005	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.012	0.006	33.219	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	257	ILE	0	-0.026	-0.023	33.290	0.002	0.002	0.000	0.000	0.000	0.000
234	A	258	LEU	0	0.001	0.009	32.940	0.002	0.002	0.000	0.000	0.000	0.000
235	A	259	ASN	0	-0.033	-0.009	29.862	0.000	0.000	0.000	0.000	0.000	0.000
236	A	260	ASN	0	0.001	-0.021	30.971	0.002	0.002	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.013	0.019	32.938	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	262	LYS	1	0.956	0.989	29.962	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	263	ILE	0	-0.011	0.012	34.236	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	264	ASP	-1	-0.869	-0.921	32.377	0.063	0.063	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.084	-0.051	33.860	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.002	-0.015	35.532	0.003	0.003	0.000	0.000	0.000	0.000
243	A	267	LEU	0	0.032	0.017	37.625	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	268	LYS	1	0.868	0.945	35.669	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	269	THR	0	-0.080	-0.117	41.479	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.893	-0.954	44.664	0.014	0.014	0.000	0.000	0.000	0.000
247	A	271	GLY	0	0.045	0.047	46.658	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	272	VAL	0	-0.075	-0.040	48.707	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	273	PHE	0	0.048	0.014	46.274	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	274	SER	0	-0.038	-0.028	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	275	SER	0	0.066	0.043	52.799	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	TYR	0	0.014	0.009	52.377	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.006	0.006	50.094	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	ALA	0	0.004	0.013	53.479	0.001	0.001	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.058	0.014	56.738	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	ALA	0	-0.019	-0.005	54.528	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.901	0.931	51.745	-0.029	-0.029	0.000	0.000	0.000	0.000
258	A	282	GLU	-1	-0.933	-0.960	56.649	0.016	0.016	0.000	0.000	0.000	0.000
259	A	283	ASN	0	-0.001	-0.005	58.820	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.005	0.033	54.550	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.014	-0.014	58.359	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	THR	0	-0.025	-0.012	60.820	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	LEU	0	-0.008	-0.032	59.624	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	288	LYS	1	0.946	0.982	59.213	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	289	ALA	0	-0.065	-0.027	61.666	0.000	0.000	0.000	0.000	0.000	0.000
266	A	290	GLN	0	-0.033	-0.015	64.602	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	291	SER	0	-0.049	-0.010	61.887	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	GLN	0	-0.021	0.012	63.893	0.000	0.000	0.000	0.000	0.000	0.000
269	A	293	ASN	0	-0.011	-0.025	62.200	0.001	0.001	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.863	-0.952	58.455	0.022	0.022	0.000	0.000	0.000	0.000
271	A	295	GLU	-1	-0.859	-0.931	57.798	0.020	0.020	0.000	0.000	0.000	0.000
272	A	296	GLN	0	-0.020	-0.040	57.374	0.000	0.000	0.000	0.000	0.000	0.000
273	A	297	ALA	0	0.030	0.020	58.325	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	LEU	0	0.010	0.040	53.618	0.001	0.001	0.000	0.000	0.000	0.000
275	A	299	ILE	0	0.007	0.010	53.599	0.001	0.001	0.000	0.000	0.000	0.000
276	A	300	PHE	0	-0.015	-0.003	53.366	0.001	0.001	0.000	0.000	0.000	0.000
277	A	301	ASP	-1	-0.875	-0.931	54.193	0.027	0.027	0.000	0.000	0.000	0.000
278	A	302	LYS	1	0.842	0.936	47.724	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.031	0.002	50.277	0.002	0.002	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.018	-0.033	50.542	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ALA	0	-0.072	-0.014	49.130	0.002	0.002	0.000	0.000	0.000	0.000
282	A	306	ILE	0	-0.016	-0.031	45.135	0.002	0.002	0.000	0.000	0.000	0.000
283	A	307	LEU	0	0.067	0.047	46.433	0.001	0.001	0.000	0.000	0.000	0.000
284	A	308	ASN	0	-0.003	-0.017	47.975	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	309	ASN	0	-0.022	-0.011	43.080	0.002	0.002	0.000	0.000	0.000	0.000
286	A	310	ILE	0	0.038	0.019	43.227	0.002	0.002	0.000	0.000	0.000	0.000
287	A	311	THR	0	-0.100	-0.048	43.951	0.001	0.001	0.000	0.000	0.000	0.000
288	A	312	GLN	0	-0.054	-0.021	44.570	0.001	0.001	0.000	0.000	0.000	0.000
289	A	313	ASN	0	-0.017	-0.012	41.814	0.000	0.000	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.839	-0.925	45.091	0.030	0.030	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.937	-0.914	39.335	0.042	0.042	0.000	0.000	0.000	0.000
292	A	316	TYR	0	-0.008	0.013	41.900	0.001	0.001	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.954	0.961	38.311	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	318	LEU	0	-0.025	0.016	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	319	ASN	0	0.018	0.013	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	320	LEU	0	0.010	0.005	37.405	0.001	0.001	0.000	0.000	0.000	0.000
297	A	321	ASP	-1	-0.904	-0.962	34.776	0.061	0.061	0.000	0.000	0.000	0.000
298	A	322	LEU	0	-0.050	-0.034	37.041	0.000	0.000	0.000	0.000	0.000	0.000
299	A	323	LYS	1	0.987	1.004	34.148	-0.056	-0.056	0.000	0.000	0.000	0.000
300	A	324	PHE	0	0.025	0.000	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.951	0.996	37.329	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	326	ASN	0	-0.041	-0.031	34.034	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	327	ILE	0	0.008	0.003	37.049	0.000	0.000	0.000	0.000	0.000	0.000
304	A	328	PRO	0	-0.016	-0.010	37.812	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	VAL	0	0.059	0.033	37.074	0.002	0.002	0.000	0.000	0.000	0.000
306	A	330	SER	0	-0.009	-0.003	39.957	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	331	ASP	-1	-0.921	-0.962	42.554	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	332	TYR	0	-0.012	-0.009	38.955	0.003	0.003	0.000	0.000	0.000	0.000
309	A	333	SER	0	-0.019	-0.011	44.830	0.002	0.002	0.000	0.000	0.000	0.000
310	A	334	THR	0	-0.045	-0.019	47.741	0.001	0.001	0.000	0.000	0.000	0.000
311	A	335	GLN	0	0.011	0.006	45.621	0.004	0.004	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.060	0.043	47.729	0.002	0.002	0.000	0.000	0.000	0.000
313	A	337	ILE	0	0.075	0.036	46.669	0.001	0.001	0.000	0.000	0.000	0.000
314	A	338	ASP	-1	-0.908	-0.948	46.522	0.020	0.020	0.000	0.000	0.000	0.000
315	A	339	SER	0	-0.108	-0.065	42.737	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	ILE	0	-0.046	-0.023	41.738	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	GLU	-1	-0.963	-0.990	38.939	0.044	0.044	0.000	0.000	0.000	0.000
318	A	342	LYS	1	0.927	0.951	39.211	-0.052	-0.052	0.000	0.000	0.000	0.000
319	A	343	LEU	0	0.037	0.027	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	344	SER	0	-0.020	-0.034	39.279	0.002	0.002	0.000	0.000	0.000	0.000
321	A	345	ILE	0	0.000	0.009	40.162	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	ASN	0	-0.051	-0.053	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	347	ASN	0	-0.058	-0.035	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.028	0.031	41.132	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	349	ASP	-1	-0.882	-0.941	43.146	0.042	0.042	0.000	0.000	0.000	0.000
326	A	350	ALA	0	0.025	-0.008	44.602	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	351	THR	0	-0.014	0.007	44.603	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	352	GLU	-1	-0.887	-0.962	46.222	0.028	0.028	0.000	0.000	0.000	0.000
329	A	353	ALA	0	0.045	0.022	49.648	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	LEU	0	0.003	0.006	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	355	LYS	1	0.923	0.955	46.527	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	356	ILE	0	0.041	0.040	50.436	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	357	ILE	0	-0.026	-0.007	50.740	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	358	LEU	0	-0.033	-0.030	46.961	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	359	PRO	0	0.039	0.025	51.285	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	360	PHE	0	0.039	0.031	53.894	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	361	ILE	0	-0.008	0.000	51.134	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	362	MET	0	-0.046	-0.027	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	PHE	0	-0.024	-0.017	53.496	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	364	SER	0	-0.070	-0.046	57.163	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	365	MET	0	-0.046	-0.025	50.512	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	366	LEU	0	-0.023	-0.011	53.134	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	367	MET	0	-0.073	-0.010	56.547	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)