FMO DATABASE

FMODB ID: QYQGY

Calculation Name: 2E3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E3D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEP3

Base Structure: X-ray

Registration Date: 2023-09-20

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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003466.068189
FMO2-HF: Nuclear repulsion	3889033.01023
FMO2-HF: Total energy	-114433.05796
FMO2-MP2: Total energy	-114761.021705

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-0.05	3.209	-0.02	-1.701	-1.538	0.003

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	7	LYS	1	0.904	0.940	3.545	-0.813	2.288	-0.019	-1.692	-1.390	0.003
4	A	8	VAL	0	-0.012	-0.009	5.854	0.415	0.415	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.873	0.938	3.983	0.637	0.795	-0.001	-0.009	-0.148	0.000
6	A	10	LYS	1	0.901	0.953	7.835	0.366	0.366	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.040	0.039	11.625	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.029	-0.016	14.562	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.017	-0.004	17.926	0.005	0.005	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.015	0.003	20.966	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.020	0.015	24.298	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.058	-0.017	26.852	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.002	0.014	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.023	-0.009	32.051	0.011	0.011	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.035	0.009	34.892	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	20	THR	0	0.039	0.009	35.636	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.950	0.989	32.988	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	22	MET	0	-0.022	-0.013	35.456	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.015	0.064	38.659	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.016	-0.057	41.370	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.050	0.044	38.887	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	26	THR	0	0.041	0.009	35.605	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.871	0.927	38.036	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.035	-0.026	39.336	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.029	0.040	35.103	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.034	0.017	31.154	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.928	0.958	30.706	-0.098	-0.098	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.821	-0.925	26.787	0.121	0.121	0.000	0.000	0.000	0.000
29	A	33	MET	0	0.005	0.007	28.354	0.020	0.020	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.055	-0.018	30.629	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	35	PRO	0	0.007	0.026	30.909	0.014	0.014	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.040	0.044	28.434	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.001	-0.005	30.909	0.015	0.015	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.859	-0.921	31.012	0.217	0.217	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.982	1.002	24.317	-0.344	-0.344	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.036	0.002	26.685	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.029	0.003	26.667	0.023	0.023	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.005	-0.024	22.726	0.021	0.021	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.057	0.030	22.445	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.040	-0.011	21.287	0.054	0.054	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.042	0.019	20.006	0.047	0.047	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.010	0.006	17.495	0.049	0.049	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.018	-0.009	16.655	0.119	0.119	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.783	-0.856	16.292	0.542	0.542	0.000	0.000	0.000	0.000
45	A	49	CYS	0	-0.085	-0.034	14.083	0.064	0.064	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.002	-0.001	12.220	0.201	0.201	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.023	0.006	11.407	0.321	0.321	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.011	0.001	11.320	0.196	0.196	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.029	-0.021	7.436	0.331	0.331	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.042	-0.021	7.464	0.328	0.328	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.023	0.006	8.030	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.938	-0.959	9.809	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.019	0.013	12.908	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.016	-0.017	15.901	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.031	0.029	18.348	0.003	0.003	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.002	-0.001	21.804	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.079	0.001	24.029	0.007	0.007	0.000	0.000	0.000	0.000
58	A	62	HIS	0	0.000	-0.009	27.340	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.012	-0.034	30.972	0.008	0.008	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.088	-0.044	33.188	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.889	0.943	29.787	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.086	0.050	29.667	0.008	0.008	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.040	-0.005	29.488	0.009	0.009	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.049	0.018	25.067	0.011	0.011	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.888	-0.965	24.866	0.113	0.113	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.059	-0.043	25.791	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.067	-0.034	24.994	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.035	-0.029	21.328	0.015	0.015	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.877	-0.888	22.846	0.147	0.147	0.000	0.000	0.000	0.000
70	A	74	THR	0	0.017	-0.002	24.795	0.009	0.009	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.003	-0.004	26.808	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.025	0.021	30.415	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.972	-0.996	31.972	0.081	0.081	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.002	-0.016	31.494	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.768	-0.914	28.606	0.161	0.161	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.027	0.030	32.422	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	MET	0	-0.085	-0.049	35.329	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.057	0.013	32.372	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.855	-0.906	31.765	0.136	0.136	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.763	0.889	35.402	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.831	0.888	38.295	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.086	-0.033	38.058	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.955	0.955	36.877	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.972	1.009	33.052	-0.140	-0.140	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.064	0.038	30.814	0.008	0.008	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.083	0.042	29.648	0.011	0.011	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.093	-0.021	29.566	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.851	-0.928	25.718	0.289	0.289	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.974	-0.987	25.581	0.267	0.267	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.017	-0.039	25.574	0.013	0.013	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.067	-0.020	24.457	0.014	0.014	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.040	-0.033	21.482	0.022	0.022	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.070	-0.002	20.858	0.051	0.051	0.000	0.000	0.000	0.000
94	A	98	CYS	0	0.002	0.005	17.553	0.044	0.044	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.022	-0.002	14.788	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.017	0.016	15.662	0.008	0.008	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.052	-0.023	10.542	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.013	0.008	11.490	0.109	0.109	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.034	-0.011	13.682	-0.121	-0.121	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.028	0.012	15.782	0.023	0.023	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.032	-0.009	14.184	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.041	0.011	19.851	0.019	0.019	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.015	0.005	22.547	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.899	0.961	24.428	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.016	-0.007	27.889	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.044	-0.031	28.796	0.003	0.003	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.027	-0.017	32.016	0.008	0.008	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.006	-0.012	32.857	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.885	0.927	31.612	0.041	0.041	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.124	0.083	30.705	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	LEU	0	0.009	0.008	23.863	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.078	0.046	25.529	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	HIS	0	0.069	0.037	25.367	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	118	ALA	0	-0.016	-0.013	25.488	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.037	0.006	19.985	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.001	0.024	21.393	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	121	CYS	0	-0.089	-0.038	23.050	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.019	0.011	19.006	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	HIS	1	0.834	0.934	18.214	0.271	0.271	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.058	-0.038	18.726	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.020	-0.004	16.606	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.023	-0.017	13.244	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.018	0.017	13.843	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.938	-0.972	15.890	-0.372	-0.372	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.911	-0.965	10.182	-1.311	-1.311	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.006	0.009	9.579	0.111	0.111	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.044	-0.013	11.474	0.026	0.026	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.058	0.029	13.108	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.058	-0.028	14.683	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.024	0.002	16.266	0.019	0.019	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.034	0.005	20.234	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.021	0.005	23.752	0.023	0.023	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.911	-0.959	24.618	0.129	0.129	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.003	0.018	25.224	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.054	-0.032	24.396	0.023	0.023	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.028	-0.013	19.881	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.780	-0.873	23.015	0.319	0.319	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.915	-0.975	22.071	0.414	0.414	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.086	-0.035	22.786	0.027	0.027	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.983	-1.009	25.299	0.246	0.246	0.000	0.000	0.000	0.000
141	A	145	SER	0	0.009	0.016	20.403	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.829	-0.876	17.193	0.839	0.839	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.020	-0.015	17.121	0.049	0.049	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.084	-0.053	13.305	0.139	0.139	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.066	-0.038	12.543	0.235	0.235	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.824	-0.911	14.445	0.461	0.461	0.000	0.000	0.000	0.000
147	A	151	ASN	0	0.000	-0.019	15.893	0.023	0.023	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.041	0.017	13.189	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.068	0.030	11.185	0.015	0.015	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.828	-0.880	10.816	0.441	0.441	0.000	0.000	0.000	0.000
151	A	155	MET	0	-0.081	-0.029	12.507	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.008	-0.012	7.639	-0.216	-0.216	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.900	0.983	8.115	-1.092	-1.092	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.860	0.894	9.158	-0.190	-0.190	0.000	0.000	0.000	0.000
155	A	159	PHE	0	-0.032	0.001	9.723	-0.162	-0.162	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.796	-0.872	5.588	-1.661	-1.661	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-1.029	-1.012	8.311	-0.446	-0.446	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.072	-0.051	9.817	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.001	0.014	11.960	0.004	0.004	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.041	-0.034	13.001	0.037	0.037	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.027	0.016	15.459	0.018	0.018	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.012	0.016	14.664	0.084	0.084	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.025	-0.028	17.627	0.023	0.023	0.000	0.000	0.000	0.000
164	A	168	MET	0	-0.003	0.007	18.983	0.002	0.002	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.011	-0.022	21.562	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.813	-0.907	25.002	0.179	0.179	0.000	0.000	0.000	0.000
167	A	171	PRO	0	-0.013	-0.014	27.497	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.021	0.008	31.080	0.007	0.007	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.036	-0.029	33.995	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.871	-0.937	37.417	0.038	0.038	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.050	0.017	35.444	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.100	-0.043	36.669	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.055	-0.021	37.114	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.033	-0.017	31.841	0.007	0.007	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.041	0.051	30.933	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.018	-0.025	30.380	0.011	0.011	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.070	0.036	26.002	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.837	-0.877	29.319	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	183	CYS	0	0.009	0.005	26.389	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.925	0.947	29.105	0.062	0.062	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.020	-0.019	32.190	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.087	-0.028	28.124	0.004	0.004	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.940	-0.957	29.775	0.045	0.045	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.008	-0.003	23.166	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.025	-0.011	24.872	0.009	0.009	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.013	-0.025	24.070	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.041	-0.030	19.657	0.013	0.013	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.927	-0.940	19.170	0.055	0.055	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.011	-0.037	17.492	0.023	0.023	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.018	-0.005	20.156	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.050	-0.021	22.433	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	MET	0	0.002	0.000	23.614	0.025	0.025	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.061	-0.035	26.102	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.024	0.005	28.577	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	199	VAL	0	-0.009	-0.011	27.318	0.010	0.010	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.007	-0.003	30.080	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.863	-0.945	33.276	0.015	0.015	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.839	0.937	34.669	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.011	0.007	35.759	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.997	0.987	38.663	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.032	-0.018	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	206	ASP	-1	-0.989	-0.993	41.313	0.004	0.004	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.028	-0.009	40.215	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.029	-0.002	36.776	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	209	PRO	0	0.012	0.020	33.183	0.001	0.001	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.019	-0.042	31.461	0.004	0.004	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.008	-0.013	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.052	0.031	27.636	0.012	0.012	0.000	0.000	0.000	0.000
209	A	213	ALA	0	-0.020	-0.013	29.620	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.006	0.012	25.020	0.011	0.011	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.018	0.008	23.788	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.022	0.001	24.051	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.739	0.835	18.511	-0.288	-0.288	0.000	0.000	0.000	0.000
214	A	218	TYR	0	-0.020	-0.025	18.499	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.048	0.040	12.182	0.049	0.049	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.045	-0.016	15.204	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.085	0.051	14.169	-0.060	-0.060	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.003	-0.007	13.921	0.066	0.066	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.867	-0.940	15.695	-0.433	-0.433	0.000	0.000	0.000	0.000
220	A	224	ILE	0	-0.016	-0.007	17.648	0.046	0.046	0.000	0.000	0.000	0.000
221	A	225	TRP	0	-0.048	-0.048	15.577	0.074	0.074	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.034	-0.028	20.839	0.034	0.034	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.001	0.017	23.231	0.024	0.024	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.001	-0.006	21.435	0.024	0.024	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.059	-0.026	25.337	0.017	0.017	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.881	0.951	27.136	0.114	0.114	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.047	-0.021	30.257	0.009	0.009	0.000	0.000	0.000	0.000
228	A	232	PRO	0	-0.014	-0.008	32.840	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	233	PRO	0	0.010	-0.009	35.379	0.002	0.002	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.010	0.000	39.130	0.002	0.002	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.004	0.021	37.382	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.005	0.009	39.258	0.006	0.006	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.920	-0.988	35.903	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.969	-0.977	33.178	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.006	0.005	28.734	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.009	0.008	29.646	0.006	0.006	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.018	-0.012	22.436	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.053	0.021	25.844	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.829	-0.900	27.898	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.043	-0.032	24.736	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.013	-0.009	22.807	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.927	-0.962	25.002	-0.090	-0.090	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.014	-0.003	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.033	-0.032	19.702	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.001	0.011	24.131	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-1.015	-1.002	25.504	-0.140	-0.140	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.837	0.934	23.378	0.253	0.253	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.893	-0.954	18.670	-0.418	-0.418	0.000	0.000	0.000	0.000
249	A	253	THR	0	-0.012	-0.003	20.166	0.041	0.041	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.005	0.010	19.915	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.786	-0.850	17.918	-0.132	-0.132	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.016	0.006	20.381	0.009	0.009	0.000	0.000	0.000	0.000
253	A	257	TYR	0	-0.065	-0.087	17.417	0.010	0.010	0.000	0.000	0.000	0.000
254	A	258	HIS	0	-0.028	-0.021	20.574	0.021	0.021	0.000	0.000	0.000	0.000
255	A	259	MET	0	-0.034	0.003	21.516	0.025	0.025	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.943	0.954	19.647	-0.369	-0.369	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.051	0.044	22.803	0.022	0.022	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.916	0.967	25.347	-0.212	-0.212	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.012	-0.016	25.907	0.026	0.026	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.078	-0.050	27.244	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.815	-0.893	28.597	0.122	0.122	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.049	-0.036	29.934	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.011	0.012	31.876	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.109	-0.071	32.889	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.951	0.955	36.141	-0.066	-0.066	0.000	0.000	0.000	0.000
266	A	270	LEU	0	0.019	0.008	38.022	0.005	0.005	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.066	0.049	35.011	0.004	0.004	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.004	-0.041	32.982	0.003	0.003	0.000	0.000	0.000	0.000
269	A	273	MET	0	-0.076	-0.030	34.794	0.004	0.004	0.000	0.000	0.000	0.000
270	A	274	GLN	0	0.004	-0.011	35.933	0.007	0.007	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.103	0.061	31.323	0.006	0.006	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.025	-0.010	32.947	0.014	0.014	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.003	0.002	34.712	0.005	0.005	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.894	-0.954	32.808	0.184	0.184	0.000	0.000	0.000	0.000
275	A	279	TYR	0	0.002	-0.018	26.559	0.016	0.016	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.016	-0.005	32.091	0.007	0.007	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.062	-0.038	35.100	0.000	0.000	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.833	0.898	29.162	-0.248	-0.248	0.000	0.000	0.000	0.000
279	A	283	HIS	0	-0.027	0.019	31.422	0.013	0.013	0.000	0.000	0.000	0.000
280	A	284	ASN	0	0.023	0.001	29.238	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.018	-0.026	31.517	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.020	-0.028	34.681	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.068	0.060	35.451	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.052	-0.039	36.515	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.933	-0.962	39.103	0.127	0.127	0.000	0.000	0.000	0.000
286	A	290	PHE	0	-0.013	0.000	38.114	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.941	0.966	38.997	-0.158	-0.158	0.000	0.000	0.000	0.000
288	A	292	ALA	0	-0.007	0.010	41.101	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	293	TRP	0	0.001	0.013	43.621	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.018	-0.032	40.787	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-1.006	-1.005	43.799	0.121	0.121	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-1.022	-0.995	46.635	0.098	0.098	0.000	0.000	0.000	0.000
293	A	297	GLU	-1	-0.936	-0.993	48.312	0.088	0.088	0.000	0.000	0.000	0.000
294	A	298	MET	0	-0.149	-0.043	46.006	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)