FMO DATABASE

FMODB ID: MV55Z

Calculation Name: 1OO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OO8

Chain ID: A

ChEMBL ID:

UniProt ID: P01009

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	OptAll
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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6176347.255186
FMO2-HF: Nuclear repulsion	6032473.610917
FMO2-HF: Total energy	-143873.644269
FMO2-MP2: Total energy	-144299.647215

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:24:ASN)

Summations of interaction energy for fragment #1(A:24: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.
-50.588	-40.418	20.599	-12.404	-18.364	-0.034

Interaction energy analysis for fragmet #1(A:24:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.004

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	26	ILE	0	0.040	0.025	2.135	-14.656	-10.006	4.767	-4.029	-5.387	0.042
4	A	27	THR	0	-0.052	-0.033	2.212	-6.352	-3.401	1.257	-1.799	-2.409	-0.018
5	A	28	PRO	0	0.016	-0.006	4.228	-0.072	0.141	0.000	-0.046	-0.168	0.000
6	A	29	ASN	0	0.001	0.000	7.444	0.354	0.354	0.000	0.000	0.000	0.000
7	A	30	LEU	0	0.029	0.011	4.811	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.019	0.001	8.463	-0.199	-0.199	0.000	0.000	0.000	0.000
9	A	32	GLU	-1	-0.855	-0.947	10.216	0.120	0.120	0.000	0.000	0.000	0.000
10	A	33	PHE	0	-0.002	0.023	11.595	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	34	ALA	0	-0.012	-0.009	12.106	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	35	PHE	0	0.011	-0.020	12.677	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.011	0.006	16.194	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	37	LEU	0	0.021	0.010	16.139	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	38	TYR	0	-0.035	-0.064	17.958	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	39	ARG	1	0.819	0.883	18.413	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	40	GLN	0	-0.032	-0.008	21.733	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	41	LEU	0	-0.002	-0.002	21.204	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	42	ALA	0	-0.058	-0.026	23.966	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.017	-0.013	25.254	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.022	-0.008	26.704	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	45	SER	0	0.002	0.001	29.028	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	46	ASN	0	0.021	0.032	29.081	0.003	0.003	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.023	0.007	30.840	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.006	0.005	28.322	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	49	ASN	0	0.035	0.005	27.203	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	50	ILE	0	-0.025	-0.012	21.444	0.009	0.009	0.000	0.000	0.000	0.000
28	A	51	LEU	0	-0.013	0.001	19.731	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	52	PHE	0	0.028	0.010	15.444	0.004	0.004	0.000	0.000	0.000	0.000
30	A	53	SER	0	0.002	-0.013	13.471	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.022	-0.011	11.106	0.035	0.035	0.000	0.000	0.000	0.000
32	A	55	VAL	0	0.038	0.024	7.583	0.111	0.111	0.000	0.000	0.000	0.000
33	A	56	SER	0	0.022	0.019	10.168	0.110	0.110	0.000	0.000	0.000	0.000
34	A	57	ILE	0	0.009	0.005	13.370	0.031	0.031	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.022	0.008	10.457	0.028	0.028	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.019	0.010	10.533	0.111	0.111	0.000	0.000	0.000	0.000
37	A	60	ALA	0	-0.030	-0.012	11.886	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	61	PHE	0	0.008	-0.009	15.101	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.048	0.028	11.097	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	63	MET	0	-0.017	0.018	13.114	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.030	-0.014	14.916	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	65	SER	0	-0.047	-0.042	14.671	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.007	0.006	14.092	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.008	-0.001	17.570	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	68	ALA	0	-0.043	-0.016	20.248	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	69	LYS	1	0.855	0.911	21.091	-0.205	-0.205	0.000	0.000	0.000	0.000
47	A	70	GLY	0	0.051	0.012	23.209	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	71	ASP	-1	-0.751	-0.871	22.354	0.332	0.332	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.018	-0.002	22.743	0.012	0.012	0.000	0.000	0.000	0.000
50	A	73	HIS	1	0.777	0.859	16.743	-0.628	-0.628	0.000	0.000	0.000	0.000
51	A	74	ASP	-1	-0.858	-0.915	18.110	0.625	0.625	0.000	0.000	0.000	0.000
52	A	75	GLU	-1	-0.790	-0.873	18.334	0.396	0.396	0.000	0.000	0.000	0.000
53	A	76	ILE	0	-0.032	-0.021	16.030	0.017	0.017	0.000	0.000	0.000	0.000
54	A	77	LEU	0	0.000	0.008	12.308	0.084	0.084	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.781	-0.889	14.189	0.872	0.872	0.000	0.000	0.000	0.000
56	A	79	GLY	0	-0.013	-0.005	16.532	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.083	-0.039	12.421	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	81	ASN	0	-0.043	-0.024	11.997	0.159	0.159	0.000	0.000	0.000	0.000
59	A	82	PHE	0	-0.004	-0.001	6.888	0.256	0.256	0.000	0.000	0.000	0.000
60	A	83	ASN	0	0.003	0.002	12.172	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	84	LEU	0	0.028	-0.004	13.448	0.132	0.132	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.091	-0.036	15.299	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	86	GLU	-1	-0.951	-0.970	12.812	0.867	0.867	0.000	0.000	0.000	0.000
64	A	87	ILE	0	-0.074	-0.032	7.002	0.228	0.228	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.003	-0.008	11.199	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.761	-0.886	10.441	1.196	1.196	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.031	-0.005	10.307	0.220	0.220	0.000	0.000	0.000	0.000
68	A	91	GLN	0	0.043	0.011	6.673	0.245	0.245	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.008	0.015	5.504	1.982	2.048	-0.001	0.000	-0.066	0.000
70	A	93	HIS	0	0.039	0.033	6.555	0.472	0.472	0.000	0.000	0.000	0.000
71	A	94	GLU	-1	-0.904	-0.933	5.212	0.354	0.354	0.000	0.000	0.000	0.000
72	A	95	GLY	0	0.037	0.020	2.477	-2.298	-0.997	0.643	-0.794	-1.150	0.004
73	A	96	PHE	0	-0.003	-0.023	3.454	-2.671	-2.557	0.014	0.273	-0.401	0.000
74	A	97	GLN	0	-0.019	0.006	6.497	-0.762	-0.762	0.000	0.000	0.000	0.000
75	A	98	GLU	-1	-0.892	-0.946	1.891	-24.462	-24.777	8.524	-4.276	-3.931	-0.057
76	A	99	LEU	0	-0.021	-0.001	4.302	0.085	0.378	0.000	-0.037	-0.255	0.000
77	A	100	LEU	0	0.003	-0.002	5.375	0.332	0.357	-0.001	-0.001	-0.023	0.000
78	A	101	ARG	1	0.887	0.934	8.093	1.024	1.024	0.000	0.000	0.000	0.000
79	A	102	THR	0	-0.071	-0.039	6.053	0.297	0.297	0.000	0.000	0.000	0.000
80	A	103	LEU	0	-0.049	-0.032	8.625	0.291	0.291	0.000	0.000	0.000	0.000
81	A	104	ASN	0	-0.053	-0.024	10.936	0.187	0.187	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.014	0.031	11.893	0.001	0.001	0.000	0.000	0.000	0.000
83	A	106	PRO	0	0.026	0.008	14.216	0.058	0.058	0.000	0.000	0.000	0.000
84	A	107	ASP	-1	-0.936	-0.963	17.104	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	108	SER	0	-0.026	-0.007	14.265	0.021	0.021	0.000	0.000	0.000	0.000
86	A	109	GLN	0	0.024	-0.017	16.621	0.033	0.033	0.000	0.000	0.000	0.000
87	A	110	LEU	0	0.006	0.014	13.038	0.034	0.034	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.011	-0.005	17.087	0.042	0.042	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.006	0.012	12.699	0.032	0.032	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.008	0.018	16.445	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	114	THR	0	-0.019	-0.043	14.040	0.045	0.045	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.054	0.030	17.530	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	116	ASN	0	-0.001	-0.009	15.865	0.044	0.044	0.000	0.000	0.000	0.000
94	A	117	GLY	0	0.042	0.028	19.930	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	118	LEU	0	-0.032	-0.017	20.004	0.021	0.021	0.000	0.000	0.000	0.000
96	A	119	PHE	0	0.034	0.009	24.047	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	120	LEU	0	0.016	0.002	25.626	0.013	0.013	0.000	0.000	0.000	0.000
98	A	121	SER	0	0.006	0.002	29.784	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.899	-0.956	33.328	0.042	0.042	0.000	0.000	0.000	0.000
100	A	123	GLY	0	-0.007	-0.002	35.328	0.002	0.002	0.000	0.000	0.000	0.000
101	A	124	LEU	0	-0.025	0.000	30.539	0.002	0.002	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.806	0.884	31.805	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.001	0.005	27.162	0.013	0.013	0.000	0.000	0.000	0.000
104	A	127	VAL	0	0.010	0.016	24.862	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.873	-0.944	24.798	0.070	0.070	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.768	0.857	18.802	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	130	PHE	0	0.047	0.024	19.189	0.001	0.001	0.000	0.000	0.000	0.000
108	A	131	LEU	0	0.013	0.000	19.883	0.003	0.003	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.812	-0.875	18.948	0.005	0.005	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.778	-0.877	15.739	0.090	0.090	0.000	0.000	0.000	0.000
111	A	134	VAL	0	0.012	0.005	15.299	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	135	LYS	1	0.800	0.913	16.416	0.060	0.060	0.000	0.000	0.000	0.000
113	A	136	LYS	1	0.787	0.855	14.306	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.029	0.000	10.991	-0.131	-0.131	0.000	0.000	0.000	0.000
115	A	138	TYR	0	0.048	-0.015	10.712	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	139	HIS	0	-0.043	0.001	10.452	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	140	SER	0	0.001	0.001	15.032	0.008	0.008	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.872	-0.921	17.838	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.000	0.000	21.636	0.025	0.025	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.011	0.005	24.348	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	144	THR	0	-0.004	0.003	28.127	0.012	0.012	0.000	0.000	0.000	0.000
122	A	145	VAL	0	0.041	0.016	31.320	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	146	ASN	0	0.005	-0.015	34.075	0.010	0.010	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.022	0.000	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	148	GLY	0	0.011	0.024	36.984	0.002	0.002	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.880	-0.933	40.544	0.034	0.034	0.000	0.000	0.000	0.000
127	A	150	THR	0	-0.004	-0.011	37.808	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.803	-0.895	37.744	0.042	0.042	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.770	-0.844	38.701	0.015	0.015	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.004	-0.005	35.111	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	154	LYS	1	0.782	0.872	33.933	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	155	LYS	1	0.795	0.893	33.772	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	156	GLN	0	-0.032	-0.034	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	157	ILE	0	-0.029	-0.002	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	158	ASN	0	-0.020	-0.013	29.589	0.002	0.002	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.837	-0.919	30.808	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.044	-0.049	23.023	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.012	0.007	25.143	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.855	-0.880	26.647	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.744	0.847	28.574	0.005	0.005	0.000	0.000	0.000	0.000
141	A	164	GLY	0	0.026	0.038	24.642	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.082	-0.068	23.196	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	166	GLN	0	-0.044	-0.031	22.991	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	167	GLY	0	0.034	0.020	27.856	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.806	0.913	25.985	0.058	0.058	0.000	0.000	0.000	0.000
146	A	169	ILE	0	-0.048	-0.027	23.448	0.008	0.008	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.045	0.021	27.965	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.916	-0.971	31.238	0.022	0.022	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.037	-0.002	25.252	0.004	0.004	0.000	0.000	0.000	0.000
150	A	173	VAL	0	-0.010	-0.008	29.106	0.010	0.010	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.917	0.958	31.375	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.896	-0.955	33.900	0.059	0.059	0.000	0.000	0.000	0.000
153	A	176	LEU	0	0.013	-0.002	31.457	0.007	0.007	0.000	0.000	0.000	0.000
154	A	177	ASP	-1	-0.802	-0.878	32.910	0.103	0.103	0.000	0.000	0.000	0.000
155	A	178	ARG	1	0.836	0.908	36.095	-0.064	-0.064	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.860	-0.917	36.288	0.104	0.104	0.000	0.000	0.000	0.000
157	A	180	THR	0	-0.021	-0.028	31.577	0.013	0.013	0.000	0.000	0.000	0.000
158	A	181	VAL	0	0.006	0.010	31.165	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	182	PHE	0	-0.002	-0.011	22.827	0.000	0.000	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.010	0.003	27.248	0.006	0.006	0.000	0.000	0.000	0.000
161	A	184	LEU	0	-0.003	0.009	19.551	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	185	VAL	0	0.009	-0.003	23.655	0.004	0.004	0.000	0.000	0.000	0.000
163	A	186	ASN	0	0.026	0.012	16.355	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.012	0.002	19.700	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	188	ILE	0	-0.020	0.003	14.992	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	189	PHE	0	0.007	-0.003	19.171	0.012	0.012	0.000	0.000	0.000	0.000
167	A	190	PHE	0	-0.003	0.007	17.434	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	191	LYS	1	0.878	0.930	19.886	0.106	0.106	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.017	0.019	19.761	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.833	0.911	20.460	0.179	0.179	0.000	0.000	0.000	0.000
171	A	194	TRP	0	-0.027	-0.013	20.212	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.788	-0.892	19.997	-0.161	-0.161	0.000	0.000	0.000	0.000
173	A	196	ARG	1	0.747	0.833	22.500	0.138	0.138	0.000	0.000	0.000	0.000
174	A	197	PRO	0	0.014	0.019	25.751	0.004	0.004	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.003	0.012	25.903	0.003	0.003	0.000	0.000	0.000	0.000
176	A	199	GLU	-1	-0.816	-0.913	30.346	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	200	VAL	0	-0.004	-0.011	33.791	0.003	0.003	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.770	0.872	35.620	0.062	0.062	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.849	-0.912	36.103	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	203	THR	0	-0.053	-0.048	33.805	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	GLU	-1	-0.864	-0.909	36.051	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	205	GLU	-1	-0.893	-0.958	37.419	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	206	GLU	-1	-0.799	-0.875	36.500	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	207	ASP	-1	-0.814	-0.880	37.712	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	208	PHE	0	-0.003	0.000	30.011	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	HIS	0	-0.001	-0.009	35.431	0.004	0.004	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.005	-0.022	34.513	0.000	0.000	0.000	0.000	0.000	0.000
188	A	211	ASP	-1	-0.812	-0.884	35.360	0.018	0.018	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.064	-0.032	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	213	VAL	0	-0.050	-0.030	39.566	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	214	THR	0	-0.039	-0.020	40.094	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	215	THR	0	-0.072	-0.057	38.933	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.000	0.005	36.351	0.001	0.001	0.000	0.000	0.000	0.000
194	A	217	LYS	1	0.804	0.892	38.171	0.010	0.010	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.016	0.005	33.482	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.039	0.038	33.831	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	220	MET	0	-0.036	-0.013	32.436	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	221	MET	0	-0.008	0.016	27.201	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	222	LYS	1	0.757	0.859	31.851	0.044	0.044	0.000	0.000	0.000	0.000
200	A	223	ARG	1	0.817	0.900	27.076	0.088	0.088	0.000	0.000	0.000	0.000
201	A	224	LEU	0	-0.014	0.011	31.564	0.000	0.000	0.000	0.000	0.000	0.000
202	A	225	GLY	0	-0.005	-0.023	29.682	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	226	MET	0	-0.041	-0.006	27.672	0.006	0.006	0.000	0.000	0.000	0.000
204	A	227	PHE	0	0.046	0.024	24.648	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	228	ASN	0	0.026	0.024	18.322	0.013	0.013	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.035	0.021	21.749	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.014	-0.006	21.335	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	231	HIS	1	0.860	0.910	25.134	0.035	0.035	0.000	0.000	0.000	0.000
209	A	232	SER	0	0.009	0.021	22.380	0.003	0.003	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.990	0.972	24.930	0.038	0.038	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.872	0.935	21.134	0.014	0.014	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.050	0.029	19.640	0.007	0.007	0.000	0.000	0.000	0.000
213	A	236	SER	0	-0.072	-0.016	24.262	0.008	0.008	0.000	0.000	0.000	0.000
214	A	237	SER	0	0.081	0.035	24.231	0.006	0.006	0.000	0.000	0.000	0.000
215	A	238	TRP	0	-0.022	-0.013	25.637	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	239	VAL	0	-0.025	-0.007	19.432	0.005	0.005	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.006	0.000	21.312	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.001	0.014	15.299	0.000	0.000	0.000	0.000	0.000	0.000
219	A	242	MET	0	-0.053	-0.027	18.410	0.004	0.004	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.832	0.904	15.298	0.198	0.198	0.000	0.000	0.000	0.000
221	A	244	TYR	0	-0.002	-0.006	16.353	0.016	0.016	0.000	0.000	0.000	0.000
222	A	245	LEU	0	-0.010	-0.006	17.038	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	246	GLY	0	0.010	0.004	15.732	0.006	0.006	0.000	0.000	0.000	0.000
224	A	247	ASN	0	-0.016	-0.001	11.879	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.049	0.040	11.466	0.012	0.012	0.000	0.000	0.000	0.000
226	A	249	THR	0	-0.018	-0.024	12.726	0.008	0.008	0.000	0.000	0.000	0.000
227	A	250	ALA	0	0.005	0.032	13.989	0.001	0.001	0.000	0.000	0.000	0.000
228	A	251	ILE	0	0.001	-0.012	13.039	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	252	PHE	0	0.000	0.002	17.296	0.016	0.016	0.000	0.000	0.000	0.000
230	A	253	PHE	0	0.015	-0.007	16.644	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	254	LEU	0	0.017	0.014	22.284	0.010	0.010	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.001	0.017	25.933	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.777	-0.881	27.755	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.817	-0.904	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	258	GLY	0	0.003	0.010	33.673	0.001	0.001	0.000	0.000	0.000	0.000
236	A	259	LYS	1	0.812	0.895	28.787	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	260	LEU	0	0.028	0.027	26.297	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	261	GLN	0	0.053	0.000	26.286	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	262	HIS	0	-0.025	0.005	25.979	0.012	0.012	0.000	0.000	0.000	0.000
240	A	263	LEU	0	0.000	-0.005	21.348	0.003	0.003	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.743	-0.839	22.001	0.056	0.056	0.000	0.000	0.000	0.000
242	A	265	ASN	0	-0.062	-0.035	21.632	0.028	0.028	0.000	0.000	0.000	0.000
243	A	266	GLU	-1	-0.828	-0.896	21.764	0.026	0.026	0.000	0.000	0.000	0.000
244	A	267	LEU	0	-0.078	-0.019	17.065	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	268	THR	0	0.062	0.032	15.210	0.016	0.016	0.000	0.000	0.000	0.000
246	A	269	HIS	0	0.100	0.038	6.605	0.219	0.219	0.000	0.000	0.000	0.000
247	A	270	ASP	-1	-0.856	-0.899	11.174	-0.317	-0.317	0.000	0.000	0.000	0.000
248	A	271	ILE	0	-0.021	-0.010	12.841	-0.030	-0.030	0.000	0.000	0.000	0.000
249	A	272	ILE	0	0.013	-0.003	11.701	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	273	THR	0	-0.035	-0.018	9.334	-0.098	-0.098	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.834	0.910	11.154	0.255	0.255	0.000	0.000	0.000	0.000
252	A	275	PHE	0	-0.051	-0.031	14.662	0.022	0.022	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.036	-0.018	9.695	0.014	0.014	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.921	-0.961	11.570	-0.433	-0.433	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.023	0.001	14.063	0.021	0.021	0.000	0.000	0.000	0.000
256	A	279	GLU	-1	-0.789	-0.885	16.042	-0.207	-0.207	0.000	0.000	0.000	0.000
257	A	280	ASP	-1	-0.950	-0.954	19.336	-0.112	-0.112	0.000	0.000	0.000	0.000
258	A	281	ARG	1	0.789	0.883	21.220	0.137	0.137	0.000	0.000	0.000	0.000
259	A	282	ARG	1	0.853	0.919	25.191	0.089	0.089	0.000	0.000	0.000	0.000
260	A	283	SER	0	0.058	0.014	28.576	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	284	ALA	0	-0.018	-0.011	29.327	0.003	0.003	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.018	-0.027	31.430	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	286	LEU	0	0.014	0.015	26.055	0.004	0.004	0.000	0.000	0.000	0.000
264	A	287	HIS	1	0.808	0.869	30.315	0.042	0.042	0.000	0.000	0.000	0.000
265	A	288	LEU	0	0.032	0.002	24.685	0.002	0.002	0.000	0.000	0.000	0.000
266	A	289	PRO	0	0.027	0.020	28.133	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	290	LYS	1	0.836	0.900	28.484	0.046	0.046	0.000	0.000	0.000	0.000
268	A	291	LEU	0	-0.008	-0.008	26.187	0.006	0.006	0.000	0.000	0.000	0.000
269	A	292	SER	0	-0.006	-0.003	26.945	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	293	ILE	0	0.014	0.020	23.382	0.005	0.005	0.000	0.000	0.000	0.000
271	A	294	THR	0	-0.028	-0.022	24.522	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	295	GLY	0	0.028	0.033	23.414	0.001	0.001	0.000	0.000	0.000	0.000
273	A	296	THR	0	-0.009	-0.016	23.854	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	297	TYR	0	0.005	0.004	21.915	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.814	-0.900	24.122	0.162	0.162	0.000	0.000	0.000	0.000
276	A	299	LEU	0	0.003	-0.020	19.584	0.007	0.007	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.922	0.978	23.057	-0.151	-0.151	0.000	0.000	0.000	0.000
278	A	301	SER	0	-0.043	-0.023	25.725	0.003	0.003	0.000	0.000	0.000	0.000
279	A	302	VAL	0	-0.016	-0.009	21.283	0.008	0.008	0.000	0.000	0.000	0.000
280	A	303	LEU	0	0.024	0.007	18.207	0.012	0.012	0.000	0.000	0.000	0.000
281	A	304	GLY	0	0.051	0.045	21.692	0.022	0.022	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.100	-0.061	25.095	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	306	LEU	0	-0.064	-0.025	18.103	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	307	GLY	0	0.003	0.011	21.168	0.037	0.037	0.000	0.000	0.000	0.000
285	A	308	ILE	0	-0.032	-0.003	17.890	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	309	THR	0	-0.057	-0.046	22.540	-0.041	-0.041	0.000	0.000	0.000	0.000
287	A	310	LYS	1	0.814	0.899	25.497	-0.291	-0.291	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.058	0.029	21.966	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	312	PHE	0	-0.037	-0.002	22.474	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	313	SER	0	-0.041	-0.044	27.338	-0.027	-0.027	0.000	0.000	0.000	0.000
291	A	314	ASN	0	0.017	-0.026	30.327	0.002	0.002	0.000	0.000	0.000	0.000
292	A	315	GLY	0	0.000	0.014	31.441	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	316	ALA	0	-0.019	0.001	26.632	0.016	0.016	0.000	0.000	0.000	0.000
294	A	317	ASP	-1	-0.830	-0.875	26.251	0.231	0.231	0.000	0.000	0.000	0.000
295	A	318	LEU	0	0.006	-0.011	23.356	0.034	0.034	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.005	-0.023	25.739	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	320	GLY	0	-0.019	-0.007	23.296	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	321	VAL	0	-0.023	-0.001	22.982	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	322	THR	0	-0.059	-0.049	25.093	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	323	GLU	-1	-0.873	-0.932	28.824	0.132	0.132	0.000	0.000	0.000	0.000
301	A	324	GLU	-1	-0.868	-0.912	30.734	0.102	0.102	0.000	0.000	0.000	0.000
302	A	325	ALA	0	-0.036	-0.008	32.982	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	326	PRO	0	-0.010	-0.016	32.126	0.011	0.011	0.000	0.000	0.000	0.000
304	A	327	LEU	0	-0.001	0.004	27.276	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	328	LYS	1	0.869	0.929	28.241	-0.117	-0.117	0.000	0.000	0.000	0.000
306	A	329	LEU	0	0.000	0.013	22.993	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.028	-0.022	26.996	0.006	0.006	0.000	0.000	0.000	0.000
308	A	331	LYS	1	0.848	0.915	28.323	-0.113	-0.113	0.000	0.000	0.000	0.000
309	A	332	ALA	0	0.031	0.015	22.839	0.004	0.004	0.000	0.000	0.000	0.000
310	A	333	VAL	0	-0.007	0.004	23.828	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.036	0.010	17.416	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	335	LYS	1	0.886	0.934	21.451	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	336	ALA	0	0.018	0.019	19.402	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	337	VAL	0	0.007	-0.016	21.217	0.001	0.001	0.000	0.000	0.000	0.000
315	A	338	LEU	0	0.007	0.012	19.664	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	339	THR	0	-0.033	-0.030	22.598	0.007	0.007	0.000	0.000	0.000	0.000
317	A	340	ILE	0	-0.013	-0.008	21.860	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	341	ASP	-1	-0.751	-0.890	25.470	-0.070	-0.070	0.000	0.000	0.000	0.000
319	A	342	GLU	-1	-0.706	-0.830	27.012	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.828	0.918	27.915	0.081	0.081	0.000	0.000	0.000	0.000
321	A	344	GLY	0	0.036	0.018	25.302	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	345	THR	0	-0.010	-0.006	24.723	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	346	GLU	-1	-0.863	-0.942	25.791	-0.118	-0.118	0.000	0.000	0.000	0.000
324	A	347	ALA	0	-0.004	0.008	28.869	0.011	0.011	0.000	0.000	0.000	0.000
325	A	348	ALA	0	0.010	-0.002	29.321	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	349	GLY	0	0.027	-0.003	30.784	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	350	ALA	0	-0.011	-0.006	27.729	0.004	0.004	0.000	0.000	0.000	0.000
328	A	351	MET	0	-0.046	-0.009	29.656	0.003	0.003	0.000	0.000	0.000	0.000
329	A	352	PHE	0	0.039	0.029	23.850	0.002	0.002	0.000	0.000	0.000	0.000
330	A	353	LEU	0	0.020	0.007	29.456	0.006	0.006	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.773	-0.873	26.994	-0.108	-0.108	0.000	0.000	0.000	0.000
332	A	355	ALA	0	0.015	0.003	31.102	0.005	0.005	0.000	0.000	0.000	0.000
333	A	356	ILE	0	0.005	0.006	32.359	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	357	PRO	0	0.014	0.003	33.039	0.003	0.003	0.000	0.000	0.000	0.000
335	A	358	ARG	1	0.964	0.977	36.099	0.046	0.046	0.000	0.000	0.000	0.000
336	A	359	SER	0	-0.039	-0.010	36.366	0.002	0.002	0.000	0.000	0.000	0.000
337	A	360	ILE	0	0.018	-0.003	37.708	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	361	PRO	0	-0.020	0.017	34.643	0.000	0.000	0.000	0.000	0.000	0.000
339	A	362	PRO	0	-0.008	-0.003	31.973	0.004	0.004	0.000	0.000	0.000	0.000
340	A	363	GLU	-1	-0.785	-0.877	33.511	-0.043	-0.043	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.062	-0.024	28.591	0.003	0.003	0.000	0.000	0.000	0.000
342	A	365	LYS	1	0.854	0.913	31.013	0.028	0.028	0.000	0.000	0.000	0.000
343	A	366	PHE	0	-0.012	-0.005	24.364	0.002	0.002	0.000	0.000	0.000	0.000
344	A	367	ASN	0	-0.019	-0.034	29.426	0.000	0.000	0.000	0.000	0.000	0.000
345	A	368	LYS	1	0.856	0.925	30.884	0.014	0.014	0.000	0.000	0.000	0.000
346	A	369	PRO	0	-0.005	-0.003	29.502	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	370	PHE	0	-0.032	-0.014	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	371	VAL	0	0.024	0.013	19.989	0.006	0.006	0.000	0.000	0.000	0.000
349	A	372	PHE	0	-0.038	-0.020	18.624	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	373	LEU	0	0.034	0.011	13.101	0.018	0.018	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.028	-0.011	13.878	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.028	-0.007	8.407	0.016	0.016	0.000	0.000	0.000	0.000
353	A	376	GLU	-1	-0.697	-0.806	6.035	0.045	0.045	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.034	-0.030	7.186	0.051	0.051	0.000	0.000	0.000	0.000
355	A	378	ASN	0	-0.100	-0.065	6.688	-0.170	-0.170	0.000	0.000	0.000	0.000
356	A	379	THR	0	0.012	-0.036	2.420	-2.118	-0.911	4.155	-2.296	-3.066	0.011
357	A	380	LYS	1	0.903	0.961	2.471	-5.560	-5.933	1.242	0.609	-1.478	-0.016
358	A	381	ALA	0	0.066	0.045	4.537	-0.228	-0.190	-0.001	-0.008	-0.030	0.000
359	A	382	PRO	0	0.012	-0.006	6.107	0.085	0.085	0.000	0.000	0.000	0.000
360	A	383	LEU	0	0.022	0.012	9.446	0.095	0.095	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.005	-0.004	11.652	0.045	0.045	0.000	0.000	0.000	0.000
362	A	385	MET	0	-0.021	0.003	14.566	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	386	GLY	0	0.011	0.004	16.762	0.016	0.016	0.000	0.000	0.000	0.000
364	A	387	ARG	1	0.748	0.860	20.572	-0.064	-0.064	0.000	0.000	0.000	0.000
365	A	388	VAL	0	-0.026	0.004	23.881	0.003	0.003	0.000	0.000	0.000	0.000
366	A	389	VAL	0	0.005	-0.008	27.001	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	390	ASN	0	0.097	0.046	30.343	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	391	PRO	0	0.012	0.018	30.572	0.003	0.003	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.026	-0.007	31.720	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	393	GLN	0	-0.062	-0.024	31.454	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASN)