FMO DATABASE

FMODB ID: K9Y33

Calculation Name: 3VO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VO9

Chain ID: A

ChEMBL ID:

UniProt ID: P0A029

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3921011.986293
FMO2-HF: Nuclear repulsion	3809493.574167
FMO2-HF: Total energy	-111518.412126
FMO2-MP2: Total energy	-111839.225618

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:12:ALA)

Summations of interaction energy for fragment #1(A:12:ALA)

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.
-4.53	-0.791	4.785	-4.323	-4.199	-0.028

Interaction energy analysis for fragmet #1(A:12:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.015

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	14	LEU	0	0.015	0.007	3.836	-0.017	1.660	-0.015	-0.845	-0.817	0.005
4	A	15	LYS	1	0.885	0.953	6.060	1.359	1.359	0.000	0.000	0.000	0.000
5	A	16	VAL	0	0.015	0.020	9.628	0.166	0.166	0.000	0.000	0.000	0.000
6	A	17	ILE	0	0.000	-0.020	12.653	0.049	0.049	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.030	0.009	15.526	0.048	0.048	0.000	0.000	0.000	0.000
8	A	19	VAL	0	-0.027	-0.022	19.070	0.017	0.017	0.000	0.000	0.000	0.000
9	A	20	GLY	0	0.002	-0.005	21.747	0.020	0.020	0.000	0.000	0.000	0.000
10	A	21	GLY	0	-0.006	-0.008	25.193	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.024	0.006	25.996	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.041	0.015	21.930	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	24	ASN	0	0.005	0.013	21.317	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	25	ASN	0	-0.019	-0.013	23.271	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.047	-0.016	20.537	0.002	0.002	0.000	0.000	0.000	0.000
16	A	27	VAL	0	0.075	0.019	17.415	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	28	ASN	0	0.011	0.002	19.568	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.830	0.916	22.150	0.228	0.228	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.023	-0.004	14.937	0.021	0.021	0.000	0.000	0.000	0.000
20	A	31	ILE	0	0.019	0.031	17.018	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.896	-0.940	18.948	-0.274	-0.274	0.000	0.000	0.000	0.000
22	A	33	HIS	0	-0.021	-0.026	17.024	0.026	0.026	0.000	0.000	0.000	0.000
23	A	34	GLY	0	-0.054	-0.016	18.461	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.054	-0.011	14.472	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.026	-0.015	10.645	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	37	ASN	0	-0.049	-0.042	7.263	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.015	0.013	7.822	-0.402	-0.402	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.917	-0.931	9.449	-1.026	-1.026	0.000	0.000	0.000	0.000
29	A	40	PHE	0	0.011	-0.015	11.589	0.020	0.020	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.013	-0.001	13.502	0.048	0.048	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.053	-0.024	16.620	0.029	0.029	0.000	0.000	0.000	0.000
32	A	43	ILE	0	0.063	0.029	18.601	0.020	0.020	0.000	0.000	0.000	0.000
33	A	44	ASN	0	0.005	-0.040	21.902	0.023	0.023	0.000	0.000	0.000	0.000
34	A	45	THR	0	0.041	0.047	25.629	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.921	-0.950	28.826	-0.140	-0.140	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.049	0.013	29.355	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	48	GLN	0	-0.071	-0.030	30.428	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	ALA	0	-0.012	-0.018	28.478	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.013	0.000	24.045	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.037	-0.021	26.508	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.055	-0.012	28.395	0.000	0.000	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.056	-0.009	22.093	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.860	0.913	22.320	0.269	0.269	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.020	0.014	18.740	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.838	-0.923	14.998	-0.608	-0.608	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.022	-0.002	16.795	0.042	0.042	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.914	0.950	18.945	0.283	0.283	0.000	0.000	0.000	0.000
48	A	59	ILE	0	0.027	0.015	18.722	0.015	0.015	0.000	0.000	0.000	0.000
49	A	60	GLN	0	-0.008	-0.017	22.957	0.012	0.012	0.000	0.000	0.000	0.000
50	A	61	ILE	0	-0.044	-0.024	23.655	0.003	0.003	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.035	0.001	26.649	0.009	0.009	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.902	-0.954	29.870	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.817	0.904	31.945	0.120	0.120	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.044	-0.009	32.179	0.007	0.007	0.000	0.000	0.000	0.000
55	A	66	THR	0	0.031	0.024	32.704	0.005	0.005	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.967	0.985	35.113	0.100	0.100	0.000	0.000	0.000	0.000
57	A	68	GLY	0	-0.047	-0.025	37.879	0.004	0.004	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.009	0.018	35.393	0.005	0.005	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.016	0.003	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.010	-0.009	38.202	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.023	-0.021	38.974	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	ALA	0	0.016	0.016	34.037	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.009	0.019	34.366	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.057	-0.008	30.108	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.863	-0.929	29.997	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.003	-0.006	31.411	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.026	0.012	28.529	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.949	0.989	26.726	0.095	0.095	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.882	0.940	27.235	0.088	0.088	0.000	0.000	0.000	0.000
70	A	81	ALA	0	0.004	-0.002	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.030	0.010	23.316	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.929	-0.975	24.423	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.883	-0.949	26.280	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.012	-0.004	24.881	0.008	0.008	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.861	0.917	20.274	0.127	0.127	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.895	-0.941	21.015	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.002	-0.002	20.429	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.055	-0.029	17.667	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.846	-0.943	16.659	-0.236	-0.236	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.914	-0.946	15.547	-0.296	-0.296	0.000	0.000	0.000	0.000
81	A	92	ALA	0	-0.077	-0.037	15.632	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.033	-0.026	11.556	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.007	0.004	10.822	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	95	GLY	0	-0.033	-0.024	8.483	-0.076	-0.076	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.044	-0.009	6.320	-0.396	-0.396	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.811	-0.888	2.242	-4.926	-3.364	4.756	-3.380	-2.936	-0.033
87	A	98	MET	0	-0.048	-0.019	4.863	0.448	0.551	-0.001	-0.004	-0.098	0.000
88	A	99	VAL	0	0.001	-0.013	6.194	-0.262	-0.262	0.000	0.000	0.000	0.000
89	A	100	PHE	0	0.040	0.027	9.253	0.158	0.158	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.001	0.015	12.286	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	102	THR	0	0.007	0.003	15.794	0.051	0.051	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.019	-0.005	18.972	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.060	-0.013	21.833	0.016	0.016	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.009	0.004	23.581	0.019	0.019	0.000	0.000	0.000	0.000
95	A	106	GLY	0	-0.001	-0.005	27.326	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	107	GLY	0	-0.031	-0.022	28.942	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.006	0.005	29.552	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	109	THR	0	0.010	-0.026	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.079	0.030	25.386	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.021	-0.001	24.658	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	112	GLY	0	-0.024	-0.001	26.032	0.005	0.005	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.001	-0.001	24.006	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.023	0.010	20.616	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	115	PRO	0	0.041	0.018	19.857	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.057	-0.016	20.576	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	VAL	0	0.015	-0.005	16.674	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.028	0.018	15.975	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.936	0.966	16.115	0.133	0.133	0.000	0.000	0.000	0.000
109	A	120	ILE	0	-0.049	-0.020	16.590	0.018	0.018	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.029	0.012	12.311	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.956	0.991	12.953	0.099	0.099	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.931	-0.939	14.528	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	124	MET	0	-0.078	-0.033	12.862	0.025	0.025	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.047	-0.025	11.996	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	126	ALA	0	-0.001	0.013	8.284	0.044	0.044	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.012	0.014	7.845	0.063	0.063	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.053	-0.025	9.277	-0.158	-0.158	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.021	0.005	10.792	0.073	0.073	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.004	-0.004	13.450	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.013	0.013	15.490	0.025	0.025	0.000	0.000	0.000	0.000
121	A	132	VAL	0	-0.025	-0.009	18.053	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	133	THR	0	0.051	0.018	21.426	0.008	0.008	0.000	0.000	0.000	0.000
123	A	134	ARG	1	0.887	0.954	23.903	0.137	0.137	0.000	0.000	0.000	0.000
124	A	135	PRO	0	0.005	-0.003	27.043	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	PHE	0	-0.019	-0.028	26.222	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	SER	0	0.050	0.021	31.011	0.004	0.004	0.000	0.000	0.000	0.000
127	A	138	PHE	0	0.047	0.011	29.565	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-0.778	-0.855	34.416	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	140	GLY	0	-0.079	-0.072	37.787	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.875	0.936	34.372	0.054	0.054	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.929	0.989	36.830	0.045	0.045	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.939	0.951	38.337	0.061	0.061	0.000	0.000	0.000	0.000
133	A	144	GLN	0	-0.037	-0.028	33.236	0.001	0.001	0.000	0.000	0.000	0.000
134	A	145	THR	0	0.050	0.030	33.740	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	146	GLN	0	0.004	-0.001	33.831	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.029	-0.019	30.174	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	148	ALA	0	0.028	0.007	29.270	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.025	-0.008	29.590	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	GLY	0	-0.004	-0.015	27.617	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	VAL	0	-0.021	-0.005	24.779	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.920	-0.962	24.725	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.004	0.002	25.563	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	MET	0	-0.016	-0.014	19.760	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.880	0.946	20.711	0.048	0.048	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.001	0.015	21.659	0.008	0.008	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.074	-0.035	20.164	0.007	0.007	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.058	-0.024	16.138	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.801	-0.891	12.849	-0.076	-0.076	0.000	0.000	0.000	0.000
149	A	160	THR	0	0.015	0.002	14.421	0.036	0.036	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.051	-0.014	16.058	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	162	ILE	0	0.021	0.008	16.006	0.018	0.018	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.048	-0.021	18.796	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.024	0.009	18.679	0.008	0.008	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.022	0.018	22.196	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	166	ASN	0	0.051	0.000	23.264	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.918	-0.960	23.748	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.875	0.916	21.395	0.155	0.155	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.007	0.005	18.633	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.014	-0.001	17.833	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.751	-0.854	16.517	-0.222	-0.222	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.039	-0.017	13.861	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.004	-0.014	11.979	-0.066	-0.066	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.886	-0.950	12.288	-0.388	-0.388	0.000	0.000	0.000	0.000
164	A	175	LYS	1	0.849	0.945	12.727	0.221	0.221	0.000	0.000	0.000	0.000
165	A	176	SER	0	0.013	0.011	8.618	0.078	0.078	0.000	0.000	0.000	0.000
166	A	177	THR	0	0.054	0.020	6.146	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	178	PRO	0	0.046	0.013	7.888	0.145	0.145	0.000	0.000	0.000	0.000
168	A	179	MET	0	-0.016	-0.010	10.934	0.065	0.065	0.000	0.000	0.000	0.000
169	A	180	MET	0	-0.002	0.012	3.193	-0.364	0.033	0.045	-0.094	-0.348	0.000
170	A	181	GLU	-1	-0.901	-0.971	7.381	0.801	0.801	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.012	0.014	9.977	0.016	0.016	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.006	-0.016	10.314	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.941	0.976	5.527	-0.896	-0.896	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.930	-0.942	10.833	0.201	0.201	0.000	0.000	0.000	0.000
175	A	186	ALA	0	0.006	-0.014	14.277	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.858	-0.919	12.447	0.071	0.071	0.000	0.000	0.000	0.000
177	A	188	ASN	0	0.008	-0.020	12.948	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.004	-0.002	15.773	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.025	-0.004	18.209	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.791	0.888	14.842	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	192	GLN	0	-0.053	-0.021	18.216	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	193	GLY	0	-0.004	0.020	21.352	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	194	VAL	0	0.004	-0.005	21.384	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	GLN	0	-0.046	-0.036	24.192	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	196	GLY	0	-0.035	-0.001	26.985	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	197	ILE	0	-0.057	-0.022	23.061	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	198	SER	0	-0.035	-0.028	24.368	0.004	0.004	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.805	-0.925	23.646	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.046	0.035	18.856	0.005	0.005	0.000	0.000	0.000	0.000
190	A	201	ILE	0	-0.042	-0.019	21.198	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.016	0.013	18.280	0.010	0.010	0.000	0.000	0.000	0.000
192	A	203	VAL	0	-0.023	-0.022	20.206	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	204	SER	0	0.013	0.008	18.840	0.013	0.013	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.007	-0.010	21.154	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.857	-0.942	23.994	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.021	-0.009	24.773	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.055	-0.030	27.831	0.012	0.012	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.072	-0.045	26.998	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	210	ASP	-1	-0.831	-0.910	30.778	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	211	PHE	0	0.067	0.042	30.946	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.045	0.008	32.803	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.923	-0.950	32.284	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	214	VAL	0	0.069	0.018	27.569	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.925	0.964	29.866	0.019	0.019	0.000	0.000	0.000	0.000
205	A	216	THR	0	-0.085	-0.043	32.172	0.004	0.004	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.040	0.004	26.597	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	218	MET	0	-0.050	-0.010	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	SER	0	-0.005	-0.005	27.918	0.003	0.003	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.080	-0.033	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	221	GLN	0	-0.031	-0.037	32.073	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	GLY	0	0.087	0.056	28.991	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	SER	0	-0.013	0.004	26.838	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	ALA	0	0.032	0.016	23.814	0.005	0.005	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.028	-0.018	24.149	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	226	MET	0	-0.003	0.015	15.828	0.016	0.016	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.014	0.032	21.126	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	228	ILE	0	-0.004	-0.026	15.625	0.012	0.012	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.005	0.011	18.928	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	230	VAL	0	-0.023	0.002	14.964	0.014	0.014	0.000	0.000	0.000	0.000
220	A	231	SER	0	-0.069	-0.048	17.718	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	232	SER	0	0.070	0.029	18.503	0.017	0.017	0.000	0.000	0.000	0.000
222	A	233	GLY	0	-0.001	0.012	20.468	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.926	-0.979	23.637	0.016	0.016	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.019	-0.007	26.629	0.001	0.001	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.820	0.917	19.046	-0.090	-0.090	0.000	0.000	0.000	0.000
226	A	237	ALA	0	0.062	0.009	22.656	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	238	VAL	0	0.060	0.029	23.664	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.935	-0.972	24.572	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.055	-0.024	20.329	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.062	0.025	22.278	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.937	0.971	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.910	0.954	21.663	0.050	0.050	0.000	0.000	0.000	0.000
233	A	244	ALA	0	-0.019	0.017	21.764	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.031	-0.019	23.213	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.030	-0.020	25.756	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.002	0.022	25.347	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.079	0.028	27.745	0.006	0.006	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.014	-0.019	26.641	0.005	0.005	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.025	0.015	24.643	0.005	0.005	0.000	0.000	0.000	0.000
240	A	251	GLU	-1	-0.908	-0.939	28.335	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.087	-0.043	31.338	0.004	0.004	0.000	0.000	0.000	0.000
242	A	253	SER	0	-0.104	-0.081	29.533	0.005	0.005	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.007	-0.019	28.756	0.004	0.004	0.000	0.000	0.000	0.000
244	A	255	VAL	0	0.036	0.027	31.060	0.004	0.004	0.000	0.000	0.000	0.000
245	A	256	GLY	0	-0.030	-0.007	34.793	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	ALA	0	-0.082	-0.029	30.703	0.001	0.001	0.000	0.000	0.000	0.000
247	A	258	GLN	0	0.044	0.029	32.784	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	GLY	0	-0.038	-0.010	29.887	0.005	0.005	0.000	0.000	0.000	0.000
249	A	260	VAL	0	0.015	-0.007	26.360	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	261	LEU	0	-0.011	0.010	22.281	0.010	0.010	0.000	0.000	0.000	0.000
251	A	262	MET	0	-0.012	0.016	21.932	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	263	ASN	0	0.034	0.011	16.570	0.016	0.016	0.000	0.000	0.000	0.000
253	A	264	ILE	0	-0.002	0.008	18.436	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.006	-0.002	12.532	0.024	0.024	0.000	0.000	0.000	0.000
255	A	266	GLY	0	0.056	0.018	15.235	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	267	GLY	0	0.054	0.048	14.848	0.061	0.061	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.962	-0.998	15.555	0.237	0.237	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.024	0.002	18.485	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.015	0.014	18.753	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	271	SER	0	0.008	0.005	20.944	0.013	0.013	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.042	-0.013	23.175	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	273	PHE	0	-0.011	-0.012	25.368	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	274	GLU	-1	-0.823	-0.894	23.500	0.078	0.078	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.000	-0.015	22.594	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	276	GLN	0	-0.066	-0.047	24.004	0.001	0.001	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.911	-0.943	27.115	0.039	0.039	0.000	0.000	0.000	0.000
267	A	278	ALA	0	-0.076	-0.034	24.029	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	279	ALA	0	0.009	-0.021	25.951	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.853	-0.918	27.018	0.054	0.054	0.000	0.000	0.000	0.000
270	A	281	ILE	0	-0.079	-0.032	28.039	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	282	VAL	0	-0.026	-0.023	25.346	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	283	GLN	0	-0.051	-0.045	28.799	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	284	ASP	-1	-0.941	-0.953	31.469	0.021	0.021	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.050	-0.016	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	286	ALA	0	-0.074	-0.030	31.111	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	287	ASP	-1	-0.885	-0.940	33.061	0.022	0.022	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.942	-0.988	35.653	0.032	0.032	0.000	0.000	0.000	0.000
278	A	289	ASP	-1	-1.026	-1.000	37.418	0.032	0.032	0.000	0.000	0.000	0.000
279	A	290	VAL	0	-0.028	0.006	31.561	0.003	0.003	0.000	0.000	0.000	0.000
280	A	291	ASN	0	-0.061	-0.030	31.088	0.010	0.010	0.000	0.000	0.000	0.000
281	A	292	MET	0	0.018	0.000	27.794	0.002	0.002	0.000	0.000	0.000	0.000
282	A	293	ILE	0	-0.060	-0.027	24.072	0.007	0.007	0.000	0.000	0.000	0.000
283	A	294	PHE	0	0.024	0.005	23.208	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	295	GLY	0	-0.006	0.004	20.796	0.009	0.009	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.002	-0.021	19.891	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.027	-0.010	13.688	0.021	0.021	0.000	0.000	0.000	0.000
287	A	298	ILE	0	-0.010	-0.004	16.682	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	299	ASN	0	0.003	-0.024	8.845	0.090	0.090	0.000	0.000	0.000	0.000
289	A	300	PRO	0	0.022	-0.002	12.415	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.968	-0.977	6.088	2.036	2.036	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.013	-0.004	9.478	-0.132	-0.132	0.000	0.000	0.000	0.000
292	A	303	GLN	0	-0.073	-0.035	11.311	-0.119	-0.119	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.903	-0.956	14.401	0.082	0.082	0.000	0.000	0.000	0.000
294	A	305	GLU	-1	-0.982	-0.982	14.229	-0.129	-0.129	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.050	-0.006	15.507	0.043	0.043	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.026	-0.023	12.694	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	308	VAL	0	-0.008	-0.007	16.090	0.030	0.030	0.000	0.000	0.000	0.000
298	A	309	THR	0	-0.007	-0.011	16.384	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	310	VAL	0	0.047	0.025	19.202	0.016	0.016	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.034	-0.030	19.118	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	312	ALA	0	0.070	0.041	23.357	0.007	0.007	0.000	0.000	0.000	0.000
302	A	313	THR	0	-0.018	-0.032	26.680	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	314	GLY	0	0.031	0.033	28.728	0.003	0.003	0.000	0.000	0.000	0.000
304	A	315	PHE	0	-0.002	-0.006	28.435	-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:12:ALA)