FMO DATABASE

FMODB ID: 5273Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3929110.628959
FMO2-HF: Nuclear repulsion	3817589.858719
FMO2-HF: Total energy	-111520.770239
FMO2-MP2: Total energy	-111841.601562

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.
-5.431	-0.577	2.804	-3.574	-4.082	-0.026

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 : 0.014 / q_NPA : 0.009

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	0.025	0.021	3.879	0.584	2.033	-0.009	-0.690	-0.750	0.004
4	A	15	LYS	1	0.768	0.868	5.849	1.532	1.532	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.014	-0.004	9.442	0.181	0.181	0.000	0.000	0.000	0.000
6	A	17	ILE	0	0.011	0.000	12.700	0.066	0.066	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.028	0.006	15.631	0.048	0.048	0.000	0.000	0.000	0.000
8	A	19	VAL	0	-0.030	-0.019	19.227	0.018	0.018	0.000	0.000	0.000	0.000
9	A	20	GLY	0	-0.003	-0.012	21.891	0.023	0.023	0.000	0.000	0.000	0.000
10	A	21	GLY	0	0.004	-0.004	25.031	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.031	0.021	26.161	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.038	0.022	21.999	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	24	ASN	0	-0.016	-0.014	21.380	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	25	ASN	0	-0.037	-0.027	23.040	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	26	ALA	0	-0.041	-0.014	20.474	0.001	0.001	0.000	0.000	0.000	0.000
16	A	27	VAL	0	0.066	0.026	17.239	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	28	ASN	0	-0.010	-0.010	19.412	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	29	ARG	1	0.843	0.908	21.765	0.232	0.232	0.000	0.000	0.000	0.000
19	A	30	MET	0	-0.044	-0.006	14.584	0.021	0.021	0.000	0.000	0.000	0.000
20	A	31	ILE	0	0.036	0.023	16.845	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.863	-0.893	18.772	-0.259	-0.259	0.000	0.000	0.000	0.000
22	A	33	HIS	0	-0.034	-0.036	17.347	0.038	0.038	0.000	0.000	0.000	0.000
23	A	34	GLY	0	-0.031	-0.008	17.547	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.077	-0.030	13.439	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.010	-0.008	10.008	-0.210	-0.210	0.000	0.000	0.000	0.000
26	A	37	ASN	0	-0.043	-0.033	6.035	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.017	0.017	7.091	-0.427	-0.427	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.816	-0.876	9.180	-1.199	-1.199	0.000	0.000	0.000	0.000
29	A	40	PHE	0	-0.010	-0.027	11.253	0.025	0.025	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.004	-0.002	13.292	0.072	0.072	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.044	-0.010	16.728	0.030	0.030	0.000	0.000	0.000	0.000
32	A	43	ILE	0	0.061	0.024	18.053	0.021	0.021	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.023	-0.029	22.015	0.026	0.026	0.000	0.000	0.000	0.000
34	A	45	THR	0	0.068	0.051	25.751	0.001	0.001	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.881	-0.926	29.093	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.106	0.045	29.154	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	48	GLN	0	-0.094	-0.052	30.288	0.001	0.001	0.000	0.000	0.000	0.000
38	A	49	ALA	0	-0.017	-0.022	28.471	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.012	0.006	24.074	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	51	ASN	0	-0.068	-0.046	26.056	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.046	-0.007	28.371	0.002	0.002	0.000	0.000	0.000	0.000
42	A	53	SER	0	-0.038	0.005	21.880	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.816	0.859	21.987	0.267	0.267	0.000	0.000	0.000	0.000
44	A	55	ALA	0	0.011	0.020	18.222	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	56	GLU	-1	-0.802	-0.895	14.277	-0.683	-0.683	0.000	0.000	0.000	0.000
46	A	57	SER	0	-0.017	0.010	16.565	0.057	0.057	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.840	0.907	18.480	0.331	0.331	0.000	0.000	0.000	0.000
48	A	59	ILE	0	0.007	0.004	18.413	0.015	0.015	0.000	0.000	0.000	0.000
49	A	60	GLN	0	-0.025	-0.024	22.893	0.007	0.007	0.000	0.000	0.000	0.000
50	A	61	ILE	0	-0.029	-0.012	23.389	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	GLY	0	0.053	0.011	26.667	0.010	0.010	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.868	-0.914	29.848	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.779	0.861	30.553	0.153	0.153	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.024	-0.002	31.934	0.009	0.009	0.000	0.000	0.000	0.000
55	A	66	THR	0	0.001	-0.003	32.464	0.006	0.006	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.871	0.936	35.120	0.121	0.121	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.008	0.003	37.725	0.006	0.006	0.000	0.000	0.000	0.000
58	A	69	LEU	0	-0.062	-0.012	35.398	0.005	0.005	0.000	0.000	0.000	0.000
59	A	70	GLY	0	0.046	0.013	38.787	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.029	-0.016	37.954	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	72	GLY	0	0.013	0.003	38.763	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	ALA	0	0.010	0.009	33.754	0.001	0.001	0.000	0.000	0.000	0.000
63	A	74	ASN	0	0.001	-0.001	33.550	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.056	0.000	29.654	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.790	-0.893	29.680	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	77	ILE	0	-0.012	-0.004	31.118	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.021	0.002	28.387	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.848	0.938	26.388	0.118	0.118	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.808	0.886	27.009	0.112	0.112	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.010	-0.003	28.181	0.000	0.000	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.038	0.010	23.066	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	83	GLU	-1	-0.805	-0.893	24.231	-0.137	-0.137	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.847	-0.903	26.291	-0.143	-0.143	0.000	0.000	0.000	0.000
74	A	85	SER	0	0.015	-0.008	24.574	0.012	0.012	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.731	0.852	19.587	0.189	0.189	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.864	-0.931	20.769	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.003	0.001	20.216	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.042	-0.019	17.486	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	90	GLU	-1	-0.800	-0.895	16.400	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.880	-0.954	15.325	-0.369	-0.369	0.000	0.000	0.000	0.000
81	A	92	ALA	0	-0.084	-0.032	15.349	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.012	-0.015	11.344	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	94	GLN	0	-0.005	0.001	10.831	-0.162	-0.162	0.000	0.000	0.000	0.000
84	A	95	GLY	0	-0.001	-0.002	8.496	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.029	-0.010	6.343	-0.477	-0.477	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.849	-0.906	2.477	-6.088	-3.242	2.741	-2.767	-2.819	-0.030
87	A	98	MET	0	-0.058	-0.031	4.595	0.508	0.633	-0.001	-0.006	-0.117	0.000
88	A	99	VAL	0	0.000	-0.004	6.187	-0.293	-0.293	0.000	0.000	0.000	0.000
89	A	100	PHE	0	0.031	0.030	9.622	0.182	0.182	0.000	0.000	0.000	0.000
90	A	101	VAL	0	0.010	0.000	12.316	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	102	THR	0	-0.009	-0.015	15.755	0.061	0.061	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.023	0.005	19.161	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.044	-0.014	21.999	0.014	0.014	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.031	-0.002	23.602	0.020	0.020	0.000	0.000	0.000	0.000
95	A	106	GLY	0	0.022	0.004	27.214	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	107	GLY	0	-0.028	-0.028	29.915	0.008	0.008	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.009	0.019	29.842	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	109	THR	0	0.014	-0.003	28.939	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.093	0.038	25.254	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	111	THR	0	-0.079	-0.035	24.667	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.011	0.010	26.255	0.005	0.005	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.018	-0.005	24.048	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.033	0.014	20.498	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	115	PRO	0	0.031	0.010	19.813	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.043	-0.010	20.621	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	VAL	0	0.012	0.000	16.669	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.021	0.014	15.890	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.847	0.910	16.032	0.166	0.166	0.000	0.000	0.000	0.000
109	A	120	ILE	0	-0.031	-0.016	16.536	0.012	0.012	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.026	0.009	12.229	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.855	0.936	12.602	0.157	0.157	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.829	-0.894	14.306	-0.137	-0.137	0.000	0.000	0.000	0.000
113	A	124	MET	0	-0.075	-0.028	12.684	0.030	0.030	0.000	0.000	0.000	0.000
114	A	125	GLY	0	-0.021	-0.003	11.873	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.004	0.020	8.124	0.039	0.039	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.007	0.013	7.706	0.062	0.062	0.000	0.000	0.000	0.000
117	A	128	THR	0	-0.025	-0.028	9.091	-0.177	-0.177	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.009	0.008	11.247	0.087	0.087	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.025	-0.002	13.673	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.000	0.009	15.469	0.034	0.034	0.000	0.000	0.000	0.000
121	A	132	VAL	0	-0.052	-0.019	18.186	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	THR	0	0.062	0.030	21.425	0.011	0.011	0.000	0.000	0.000	0.000
123	A	134	ARG	1	0.872	0.925	23.935	0.169	0.169	0.000	0.000	0.000	0.000
124	A	135	PRO	0	0.021	0.005	27.099	0.004	0.004	0.000	0.000	0.000	0.000
125	A	136	PHE	0	-0.004	-0.012	25.734	0.001	0.001	0.000	0.000	0.000	0.000
126	A	137	SER	0	-0.003	-0.036	30.890	0.006	0.006	0.000	0.000	0.000	0.000
127	A	138	PHE	0	0.032	0.007	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-0.818	-0.867	34.541	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.001	-0.009	37.734	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.852	0.908	34.429	0.066	0.066	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.894	0.969	36.668	0.058	0.058	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.955	0.956	38.198	0.070	0.070	0.000	0.000	0.000	0.000
133	A	144	GLN	0	-0.051	-0.040	33.103	0.003	0.003	0.000	0.000	0.000	0.000
134	A	145	THR	0	0.049	0.023	33.572	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	146	GLN	0	-0.016	-0.011	33.599	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	147	ALA	0	-0.034	-0.009	29.751	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	148	ALA	0	0.023	0.015	29.027	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.003	-0.004	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.016	-0.002	27.295	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	151	VAL	0	-0.010	0.007	24.720	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.814	-0.901	24.538	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.033	-0.013	25.199	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	154	MET	0	-0.029	-0.005	19.608	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	155	LYS	1	0.817	0.902	20.639	0.069	0.069	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.007	-0.005	21.317	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	ALA	0	-0.057	-0.010	19.846	0.005	0.005	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.026	-0.016	16.127	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.764	-0.875	13.202	-0.178	-0.178	0.000	0.000	0.000	0.000
149	A	160	THR	0	0.017	0.001	14.754	0.043	0.043	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.034	-0.005	16.274	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	162	ILE	0	0.025	0.009	16.006	0.017	0.017	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.046	-0.015	19.031	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.037	0.014	18.436	0.008	0.008	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.024	0.026	21.968	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	166	ASN	0	0.032	-0.014	23.134	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	167	ASP	-1	-0.918	-0.962	23.818	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	168	ARG	1	0.901	0.929	21.001	0.157	0.157	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.004	0.012	18.154	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.029	0.006	17.467	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.779	-0.855	16.235	-0.220	-0.220	0.000	0.000	0.000	0.000
161	A	172	ILE	0	-0.038	-0.019	13.441	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	VAL	0	-0.011	-0.010	11.677	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.859	-0.930	12.149	-0.351	-0.351	0.000	0.000	0.000	0.000
164	A	175	LYS	1	0.833	0.916	12.460	0.214	0.214	0.000	0.000	0.000	0.000
165	A	176	SER	0	0.028	0.025	7.856	0.116	0.116	0.000	0.000	0.000	0.000
166	A	177	THR	0	0.037	0.017	6.373	-0.178	-0.178	0.000	0.000	0.000	0.000
167	A	178	PRO	0	0.027	-0.002	7.605	0.132	0.132	0.000	0.000	0.000	0.000
168	A	179	MET	0	-0.012	-0.003	10.512	0.062	0.062	0.000	0.000	0.000	0.000
169	A	180	MET	0	-0.001	0.013	3.391	-0.499	-0.065	0.073	-0.111	-0.396	0.000
170	A	181	GLU	-1	-0.790	-0.893	7.483	0.794	0.794	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.015	0.011	10.050	0.007	0.007	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.008	-0.024	10.243	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.804	0.895	5.793	-1.153	-1.153	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.869	-0.925	10.555	0.190	0.190	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.009	-0.012	14.257	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.810	-0.874	12.512	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	188	ASN	0	-0.037	-0.025	13.289	0.007	0.007	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.004	-0.010	15.803	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.033	-0.007	17.985	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.727	0.823	13.820	0.032	0.032	0.000	0.000	0.000	0.000
181	A	192	GLN	0	-0.046	-0.022	18.181	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	193	GLY	0	-0.008	0.023	21.101	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	VAL	0	0.003	0.000	21.359	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	GLN	0	-0.052	-0.042	24.241	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	196	GLY	0	-0.032	-0.003	27.027	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	197	ILE	0	-0.053	-0.021	22.811	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	198	SER	0	0.009	-0.013	23.933	0.006	0.006	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.856	-0.926	23.616	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	200	LEU	0	0.039	0.026	18.617	0.008	0.008	0.000	0.000	0.000	0.000
190	A	201	ILE	0	-0.058	-0.022	21.104	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.027	0.023	18.351	0.014	0.014	0.000	0.000	0.000	0.000
192	A	203	VAL	0	-0.024	-0.020	20.253	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	204	SER	0	0.005	0.009	18.909	0.016	0.016	0.000	0.000	0.000	0.000
194	A	205	GLY	0	0.063	0.011	21.050	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.862	-0.938	24.049	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.077	-0.045	24.198	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.049	-0.026	27.271	0.012	0.012	0.000	0.000	0.000	0.000
198	A	209	LEU	0	-0.071	-0.028	27.187	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	210	ASP	-1	-0.814	-0.902	31.040	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	211	PHE	0	0.085	0.035	30.939	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	212	ALA	0	-0.017	-0.022	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	213	ASP	-1	-0.890	-0.915	32.721	-0.072	-0.072	0.000	0.000	0.000	0.000
203	A	214	VAL	0	0.079	0.036	27.325	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	215	LYS	1	0.971	0.989	29.941	0.031	0.031	0.000	0.000	0.000	0.000
205	A	216	THR	0	-0.093	-0.050	32.021	0.004	0.004	0.000	0.000	0.000	0.000
206	A	217	ILE	0	-0.039	-0.003	26.982	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	218	MET	0	-0.020	0.009	26.507	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	SER	0	-0.013	-0.026	27.752	0.004	0.004	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.116	-0.059	30.141	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	GLN	0	0.004	0.004	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	GLY	0	0.087	0.046	29.060	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	223	SER	0	-0.036	-0.012	26.937	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ALA	0	0.007	0.020	24.110	0.007	0.007	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.029	-0.021	24.212	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	226	MET	0	-0.015	0.008	15.839	0.017	0.017	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.022	0.023	21.472	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	228	ILE	0	-0.014	-0.029	15.302	0.013	0.013	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.007	0.012	18.844	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	230	VAL	0	-0.023	-0.010	14.981	0.016	0.016	0.000	0.000	0.000	0.000
220	A	231	SER	0	-0.038	-0.011	17.837	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	232	SER	0	0.063	0.027	18.415	0.022	0.022	0.000	0.000	0.000	0.000
222	A	233	GLY	0	-0.024	-0.013	20.245	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.922	-0.975	23.654	0.037	0.037	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.041	-0.033	26.231	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	236	ARG	1	0.709	0.836	19.753	-0.131	-0.131	0.000	0.000	0.000	0.000
226	A	237	ALA	0	0.072	0.035	22.632	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	238	VAL	0	0.095	0.046	23.624	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.843	-0.903	24.427	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	240	ALA	0	-0.069	-0.035	20.150	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.062	0.033	22.108	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	242	LYS	1	0.863	0.914	24.329	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.830	0.906	21.435	0.025	0.025	0.000	0.000	0.000	0.000
233	A	244	ALA	0	-0.014	0.007	21.357	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	245	ILE	0	0.002	-0.005	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	246	SER	0	-0.047	-0.024	25.420	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.018	0.022	24.449	0.000	0.000	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.075	0.023	27.257	0.005	0.005	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.055	-0.015	26.802	0.004	0.004	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.018	0.014	24.252	0.004	0.004	0.000	0.000	0.000	0.000
240	A	251	GLU	-1	-0.906	-0.936	28.003	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.073	-0.058	31.018	0.005	0.005	0.000	0.000	0.000	0.000
242	A	253	SER	0	-0.097	-0.072	29.602	0.004	0.004	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.001	-0.012	27.973	0.004	0.004	0.000	0.000	0.000	0.000
244	A	255	VAL	0	0.029	0.018	31.048	0.005	0.005	0.000	0.000	0.000	0.000
245	A	256	GLY	0	-0.012	0.000	34.209	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	ALA	0	-0.081	-0.021	30.396	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	GLN	0	0.011	0.002	32.534	0.006	0.006	0.000	0.000	0.000	0.000
248	A	259	GLY	0	-0.038	-0.006	30.056	0.006	0.006	0.000	0.000	0.000	0.000
249	A	260	VAL	0	0.019	0.004	26.279	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	261	LEU	0	-0.008	0.009	22.101	0.011	0.011	0.000	0.000	0.000	0.000
251	A	262	MET	0	-0.015	0.009	22.021	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	263	ASN	0	0.055	0.011	16.000	0.027	0.027	0.000	0.000	0.000	0.000
253	A	264	ILE	0	-0.001	0.009	18.347	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	265	THR	0	0.008	0.002	12.308	0.022	0.022	0.000	0.000	0.000	0.000
255	A	266	GLY	0	0.052	0.013	14.954	-0.049	-0.049	0.000	0.000	0.000	0.000
256	A	267	GLY	0	0.024	0.031	14.863	0.064	0.064	0.000	0.000	0.000	0.000
257	A	268	GLU	-1	-0.976	-1.001	15.620	0.316	0.316	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.039	-0.033	18.556	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.024	0.011	18.245	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	271	SER	0	0.008	0.006	20.889	0.012	0.012	0.000	0.000	0.000	0.000
261	A	272	LEU	0	0.047	-0.005	22.989	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	273	PHE	0	-0.022	-0.010	25.292	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	274	GLU	-1	-0.783	-0.863	23.021	0.110	0.110	0.000	0.000	0.000	0.000
264	A	275	ALA	0	0.007	-0.011	22.529	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	276	GLN	0	-0.060	-0.040	23.981	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.948	-0.971	27.177	0.052	0.052	0.000	0.000	0.000	0.000
267	A	278	ALA	0	-0.055	-0.027	23.533	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	279	ALA	0	0.016	-0.002	25.523	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.802	-0.902	26.762	0.055	0.055	0.000	0.000	0.000	0.000
270	A	281	ILE	0	-0.073	-0.028	27.906	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	282	VAL	0	-0.023	-0.018	24.935	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	283	GLN	0	-0.073	-0.046	28.414	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	284	ASP	-1	-0.960	-0.979	31.246	0.019	0.019	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.029	-0.004	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	286	ALA	0	-0.045	-0.017	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	287	ASP	-1	-0.907	-0.955	33.273	0.018	0.018	0.000	0.000	0.000	0.000
277	A	288	GLU	-1	-0.948	-0.992	35.842	0.029	0.029	0.000	0.000	0.000	0.000
278	A	289	ASP	-1	-1.013	-0.993	37.858	0.028	0.028	0.000	0.000	0.000	0.000
279	A	290	VAL	0	-0.039	0.001	31.344	0.003	0.003	0.000	0.000	0.000	0.000
280	A	291	ASN	0	-0.038	-0.027	30.871	0.011	0.011	0.000	0.000	0.000	0.000
281	A	292	MET	0	0.007	0.011	27.911	0.002	0.002	0.000	0.000	0.000	0.000
282	A	293	ILE	0	-0.054	-0.021	24.143	0.008	0.008	0.000	0.000	0.000	0.000
283	A	294	PHE	0	0.009	0.000	23.356	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	295	GLY	0	-0.005	0.003	21.006	0.009	0.009	0.000	0.000	0.000	0.000
285	A	296	THR	0	-0.021	-0.037	19.633	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.040	-0.010	13.510	0.024	0.024	0.000	0.000	0.000	0.000
287	A	298	ILE	0	0.006	0.006	16.103	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	299	ASN	0	-0.027	-0.039	8.645	0.114	0.114	0.000	0.000	0.000	0.000
289	A	300	PRO	0	0.013	-0.014	12.503	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.882	-0.918	5.698	2.232	2.232	0.000	0.000	0.000	0.000
291	A	302	LEU	0	-0.016	-0.005	9.346	-0.148	-0.148	0.000	0.000	0.000	0.000
292	A	303	GLN	0	-0.081	-0.042	11.498	-0.170	-0.170	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.797	-0.880	14.017	0.162	0.162	0.000	0.000	0.000	0.000
294	A	305	GLU	-1	-0.915	-0.937	14.114	-0.092	-0.092	0.000	0.000	0.000	0.000
295	A	306	ILE	0	-0.035	-0.013	15.348	0.052	0.052	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.022	-0.020	12.450	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	308	VAL	0	0.008	0.004	15.951	0.032	0.032	0.000	0.000	0.000	0.000
298	A	309	THR	0	-0.024	-0.011	16.077	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	310	VAL	0	0.065	0.030	19.018	0.016	0.016	0.000	0.000	0.000	0.000
300	A	311	ILE	0	-0.026	-0.020	18.899	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	312	ALA	0	0.068	0.048	23.203	0.009	0.009	0.000	0.000	0.000	0.000
302	A	313	THR	0	0.003	-0.042	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	314	GLY	0	0.017	0.018	28.909	0.003	0.003	0.000	0.000	0.000	0.000
304	A	315	PHE	0	-0.015	-0.006	28.165	-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)