FMO DATABASE

FMODB ID: VQ821

Calculation Name: 1VL5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAF6

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	OptHSide
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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2932800.052272
FMO2-HF: Nuclear repulsion	2840065.636141
FMO2-HF: Total energy	-92734.41613
FMO2-MP2: Total energy	-93005.510381

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:28:GLY)

Summations of interaction energy for fragment #1(A:28:GLY)

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.
-1.917	1.462	0.252	-1.64	-1.99	0.001

Interaction energy analysis for fragmet #1(A:28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.036

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	30	ASP	-1	-0.861	-0.940	3.631	-5.002	-2.656	0.014	-1.239	-1.121	0.003
4	A	31	LEU	0	0.025	-0.003	5.071	0.324	0.356	-0.001	-0.007	-0.024	0.000
5	A	32	ALA	0	0.032	0.025	6.664	0.341	0.341	0.000	0.000	0.000	0.000
6	A	33	LYS	1	0.877	0.945	4.942	2.771	2.771	0.000	0.000	0.000	0.000
7	A	34	LEU	0	0.003	-0.003	7.043	0.549	0.549	0.000	0.000	0.000	0.000
8	A	35	MET	0	0.007	0.009	10.085	0.280	0.280	0.000	0.000	0.000	0.000
9	A	36	GLN	0	-0.019	-0.003	9.185	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.033	-0.014	9.605	0.147	0.147	0.000	0.000	0.000	0.000
11	A	38	ALA	0	0.004	0.018	12.445	0.183	0.183	0.000	0.000	0.000	0.000
12	A	39	ALA	0	-0.025	0.002	15.315	0.111	0.111	0.000	0.000	0.000	0.000
13	A	40	LEU	0	-0.022	-0.003	17.056	0.068	0.068	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.848	0.882	19.401	0.383	0.383	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.028	0.037	22.812	0.028	0.028	0.000	0.000	0.000	0.000
16	A	43	ASN	0	-0.042	-0.026	24.167	0.003	0.003	0.000	0.000	0.000	0.000
17	A	44	GLU	-1	-0.790	-0.879	22.501	-0.396	-0.396	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.781	-0.883	25.040	-0.226	-0.226	0.000	0.000	0.000	0.000
19	A	46	VAL	0	-0.008	-0.014	19.671	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	47	LEU	0	0.014	0.022	22.713	0.023	0.023	0.000	0.000	0.000	0.000
21	A	48	ASP	-1	-0.794	-0.883	17.596	-0.564	-0.564	0.000	0.000	0.000	0.000
22	A	49	VAL	0	0.030	-0.011	19.981	0.043	0.043	0.000	0.000	0.000	0.000
23	A	50	ALA	0	-0.021	0.002	19.158	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	51	THR	0	-0.037	-0.028	18.734	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.026	0.006	18.200	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	53	GLY	0	-0.025	-0.020	17.803	0.020	0.020	0.000	0.000	0.000	0.000
27	A	54	GLY	0	0.038	0.019	18.297	0.011	0.011	0.000	0.000	0.000	0.000
28	A	55	HIS	0	-0.079	-0.058	12.954	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	56	VAL	0	0.025	0.012	12.858	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.052	0.021	15.088	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	58	ASN	0	-0.017	-0.003	16.526	0.053	0.053	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.030	-0.012	13.854	0.007	0.007	0.000	0.000	0.000	0.000
33	A	60	PHE	0	0.046	-0.007	14.023	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	61	ALA	0	-0.012	0.009	17.929	0.029	0.029	0.000	0.000	0.000	0.000
35	A	62	PRO	0	0.013	0.009	18.984	0.031	0.031	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.032	-0.009	16.608	0.014	0.014	0.000	0.000	0.000	0.000
37	A	64	VAL	0	-0.045	-0.013	20.396	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.856	0.935	23.150	0.266	0.266	0.000	0.000	0.000	0.000
39	A	66	LYS	1	0.813	0.888	25.970	0.227	0.227	0.000	0.000	0.000	0.000
40	A	67	VAL	0	0.016	0.019	21.072	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.043	-0.008	24.280	0.027	0.027	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.005	0.004	22.573	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	70	PHE	0	0.024	0.001	22.957	0.030	0.030	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.775	-0.891	21.990	-0.251	-0.251	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.001	0.009	24.910	0.015	0.015	0.000	0.000	0.000	0.000
46	A	73	THR	0	-0.025	-0.022	27.155	0.009	0.009	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.813	-0.920	28.006	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	75	ASP	-1	-0.879	-0.929	28.909	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	76	ILE	0	-0.025	-0.001	22.817	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.014	-0.005	24.516	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	78	LYS	1	0.833	0.910	26.295	0.088	0.088	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.023	-0.005	22.015	0.000	0.000	0.000	0.000	0.000	0.000
53	A	80	ALA	0	-0.003	0.008	21.584	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	81	ARG	1	0.835	0.889	22.582	0.129	0.129	0.000	0.000	0.000	0.000
55	A	82	ALA	0	-0.008	0.011	25.054	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	83	PHE	0	0.004	0.001	16.299	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.023	-0.017	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.853	-0.915	22.271	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	86	GLY	0	0.000	0.011	24.275	0.012	0.012	0.000	0.000	0.000	0.000
60	A	87	ASN	0	-0.122	-0.059	19.353	0.017	0.017	0.000	0.000	0.000	0.000
61	A	88	GLY	0	-0.016	0.007	22.826	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	89	HIS	0	-0.014	0.002	19.746	0.006	0.006	0.000	0.000	0.000	0.000
63	A	90	GLN	0	0.000	-0.020	24.975	0.006	0.006	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.059	-0.023	24.234	0.017	0.017	0.000	0.000	0.000	0.000
65	A	92	VAL	0	-0.006	-0.009	23.252	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.845	-0.908	26.324	-0.174	-0.174	0.000	0.000	0.000	0.000
67	A	94	TYR	0	0.055	0.018	24.235	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.011	-0.010	27.349	0.016	0.016	0.000	0.000	0.000	0.000
69	A	96	GLN	0	0.033	0.013	27.698	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	97	GLY	0	-0.036	-0.040	28.546	0.006	0.006	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.866	-0.941	27.463	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	99	ALA	0	0.001	-0.004	23.737	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	101	GLN	0	-0.039	-0.006	29.111	0.007	0.007	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.026	-0.011	25.111	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	103	PRO	0	-0.017	0.012	29.973	0.004	0.004	0.000	0.000	0.000	0.000
76	A	104	PHE	0	-0.035	-0.035	27.389	0.000	0.000	0.000	0.000	0.000	0.000
77	A	105	THR	0	0.027	0.009	32.239	0.005	0.005	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.817	-0.914	32.144	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	107	GLU	-1	-0.873	-0.917	30.731	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	108	ARG	1	0.856	0.945	29.677	0.217	0.217	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.003	-0.014	25.110	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	110	HIS	0	0.004	0.010	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	111	ILE	0	-0.026	-0.010	18.748	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	112	VAL	0	0.032	0.037	20.536	0.025	0.025	0.000	0.000	0.000	0.000
85	A	113	THR	0	-0.013	-0.027	15.859	-0.043	-0.043	0.000	0.000	0.000	0.000
86	A	114	CYS	0	-0.042	-0.017	15.974	0.076	0.076	0.000	0.000	0.000	0.000
87	A	115	ARG	1	0.942	0.962	6.616	1.517	1.517	0.000	0.000	0.000	0.000
88	A	116	ILE	0	-0.082	-0.042	10.182	0.057	0.057	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.047	0.023	13.244	0.082	0.082	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.071	0.034	16.484	0.048	0.048	0.000	0.000	0.000	0.000
91	A	119	HIS	1	0.795	0.878	14.870	0.235	0.235	0.000	0.000	0.000	0.000
92	A	120	HIS	1	0.835	0.899	18.337	0.162	0.162	0.000	0.000	0.000	0.000
93	A	121	PHE	0	-0.013	0.008	20.650	0.014	0.014	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.072	0.045	23.274	0.005	0.005	0.000	0.000	0.000	0.000
95	A	123	ASN	0	-0.030	-0.034	26.293	0.011	0.011	0.000	0.000	0.000	0.000
96	A	124	PRO	0	0.023	0.017	21.934	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.079	0.026	23.842	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	126	SER	0	0.020	0.013	25.846	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.027	0.020	19.466	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	128	VAL	0	-0.020	-0.006	21.561	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.074	0.027	24.143	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.801	-0.866	27.252	-0.170	-0.170	0.000	0.000	0.000	0.000
103	A	131	ALA	0	-0.011	-0.018	23.010	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	132	TYR	0	0.021	0.005	25.083	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	133	ARG	1	0.753	0.843	26.915	0.171	0.171	0.000	0.000	0.000	0.000
106	A	134	VAL	0	-0.011	-0.003	26.522	0.005	0.005	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.028	0.012	22.941	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.831	0.903	27.301	0.240	0.240	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.876	0.922	27.991	0.157	0.157	0.000	0.000	0.000	0.000
110	A	138	GLY	0	0.003	-0.002	26.840	0.002	0.002	0.000	0.000	0.000	0.000
111	A	139	GLY	0	-0.036	0.001	24.655	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.022	-0.029	18.549	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	141	LEU	0	0.009	0.011	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.024	-0.015	14.113	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.003	0.005	14.741	0.009	0.009	0.000	0.000	0.000	0.000
116	A	144	VAL	0	-0.014	-0.017	8.765	-0.119	-0.119	0.000	0.000	0.000	0.000
117	A	145	ASP	-1	-0.721	-0.843	10.850	-0.217	-0.217	0.000	0.000	0.000	0.000
118	A	146	ASN	0	-0.036	-0.021	9.956	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.036	-0.044	11.525	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	148	ALA	0	0.003	0.017	13.365	0.082	0.082	0.000	0.000	0.000	0.000
121	A	149	PRO	0	-0.076	-0.058	15.727	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.718	-0.857	17.198	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	151	ASN	0	0.000	0.009	20.018	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	152	ASP	-1	-0.751	-0.881	21.523	0.023	0.023	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.007	0.020	23.864	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	PHE	0	-0.009	-0.033	19.130	0.014	0.014	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.781	-0.837	19.293	0.014	0.014	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.059	0.023	20.352	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	157	PHE	0	-0.022	-0.008	19.543	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.072	-0.062	13.297	0.008	0.008	0.000	0.000	0.000	0.000
131	A	159	ASN	0	0.029	0.002	18.609	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	160	TYR	0	-0.074	-0.042	20.076	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	161	VAL	0	0.024	0.002	18.510	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	162	GLU	-1	-0.818	-0.907	14.422	0.125	0.125	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.808	0.908	18.946	0.002	0.002	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.829	-0.883	22.355	0.059	0.059	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.885	0.965	15.390	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.813	-0.888	19.656	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	167	DTY	0	0.035	0.022	21.725	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.048	-0.050	22.292	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	169	HIS	0	-0.025	-0.004	17.480	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	170	HIS	0	-0.035	-0.006	21.261	0.023	0.023	0.000	0.000	0.000	0.000
143	A	171	ARG	1	0.761	0.837	20.460	0.070	0.070	0.000	0.000	0.000	0.000
144	A	172	ALA	0	-0.026	-0.006	15.354	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	173	TRP	0	0.032	0.011	17.240	0.041	0.041	0.000	0.000	0.000	0.000
146	A	174	LYS	1	0.781	0.874	16.495	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.831	0.886	12.592	0.016	0.016	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.013	-0.028	16.640	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.758	-0.871	20.132	-0.095	-0.095	0.000	0.000	0.000	0.000
150	A	178	TRP	0	0.018	-0.013	15.853	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.010	0.000	18.447	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	180	LYS	1	0.968	0.992	20.895	0.109	0.109	0.000	0.000	0.000	0.000
153	A	181	MET	0	0.019	0.011	20.971	0.001	0.001	0.000	0.000	0.000	0.000
154	A	182	LEU	0	-0.069	-0.028	18.397	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	183	GLU	-1	-0.933	-0.964	23.026	-0.153	-0.153	0.000	0.000	0.000	0.000
156	A	184	GLU	-1	-0.964	-0.988	25.815	-0.123	-0.123	0.000	0.000	0.000	0.000
157	A	185	ALA	0	-0.051	-0.020	25.783	0.008	0.008	0.000	0.000	0.000	0.000
158	A	186	GLY	0	-0.007	0.002	27.591	0.001	0.001	0.000	0.000	0.000	0.000
159	A	187	PHE	0	-0.072	-0.048	22.806	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	188	GLU	-1	-0.910	-0.955	23.799	-0.208	-0.208	0.000	0.000	0.000	0.000
161	A	189	LEU	0	-0.058	-0.037	16.389	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.788	-0.855	18.058	-0.423	-0.423	0.000	0.000	0.000	0.000
163	A	191	GLU	-1	-0.849	-0.925	13.122	-0.862	-0.862	0.000	0.000	0.000	0.000
164	A	192	LEU	0	0.004	-0.005	12.169	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	193	HIS	0	-0.035	-0.025	7.512	-0.184	-0.184	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.032	-0.021	8.359	-0.051	-0.051	0.000	0.000	0.000	0.000
167	A	195	PHE	0	-0.019	-0.017	2.843	-1.208	-0.435	0.241	-0.371	-0.643	-0.002
168	A	196	HIS	0	0.034	0.004	4.782	-0.152	-0.125	-0.001	-0.003	-0.022	0.000
169	A	197	LYS	1	0.912	0.961	4.240	0.858	1.059	-0.001	-0.020	-0.180	0.000
170	A	198	THR	0	0.020	0.006	6.464	-0.407	-0.407	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.055	-0.018	9.760	0.082	0.082	0.000	0.000	0.000	0.000
172	A	200	ILE	0	0.080	0.041	12.015	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	201	PHE	0	-0.016	-0.015	14.893	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	202	GLU	-1	-0.678	-0.812	17.796	0.178	0.178	0.000	0.000	0.000	0.000
175	A	203	ASP	-1	-0.822	-0.918	15.337	0.384	0.384	0.000	0.000	0.000	0.000
176	A	204	TRP	0	-0.148	-0.089	13.655	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	205	CYS	0	-0.029	-0.018	16.046	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	206	ASP	-1	-0.774	-0.871	19.739	0.133	0.133	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.867	0.948	12.350	-0.306	-0.306	0.000	0.000	0.000	0.000
180	A	208	MET	0	-0.059	-0.017	18.615	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.074	-0.029	20.922	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	210	VAL	0	0.021	0.021	22.336	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.052	0.027	24.870	0.010	0.010	0.000	0.000	0.000	0.000
184	A	212	THR	0	0.044	-0.004	27.354	0.008	0.008	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.921	-0.954	28.674	0.081	0.081	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.867	0.933	26.147	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	215	LYS	1	0.764	0.848	23.053	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	216	GLN	0	-0.032	-0.031	25.529	0.023	0.023	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.898	-0.945	28.170	0.091	0.091	0.000	0.000	0.000	0.000
190	A	218	LEU	0	0.004	0.000	21.260	0.006	0.006	0.000	0.000	0.000	0.000
191	A	219	SER	0	0.027	0.011	23.680	0.022	0.022	0.000	0.000	0.000	0.000
192	A	220	ASP	-1	-0.818	-0.888	24.684	0.158	0.158	0.000	0.000	0.000	0.000
193	A	221	PHE	0	0.044	0.015	24.446	0.001	0.001	0.000	0.000	0.000	0.000
194	A	222	ILE	0	-0.017	-0.011	20.170	0.000	0.000	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.868	0.943	24.012	-0.165	-0.165	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.068	-0.024	25.729	0.000	0.000	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.781	0.911	24.346	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	226	PRO	0	0.065	0.029	26.747	0.011	0.011	0.000	0.000	0.000	0.000
199	A	227	THR	0	0.051	0.015	25.098	0.015	0.015	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.842	-0.921	23.479	0.191	0.191	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.008	-0.016	21.489	0.020	0.020	0.000	0.000	0.000	0.000
202	A	230	TYR	0	0.006	-0.016	19.886	0.044	0.044	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.014	-0.003	19.099	0.041	0.041	0.000	0.000	0.000	0.000
204	A	232	LYS	1	0.886	0.965	15.352	-0.209	-0.209	0.000	0.000	0.000	0.000
205	A	233	PHE	0	-0.051	-0.034	14.736	0.041	0.041	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.838	0.916	13.760	-0.492	-0.492	0.000	0.000	0.000	0.000
207	A	235	ILE	0	0.001	0.014	16.106	0.060	0.060	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.004	0.017	17.122	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.023	-0.013	19.634	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.927	-0.965	21.836	0.400	0.400	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.898	-0.947	24.671	0.217	0.217	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.040	-0.017	27.431	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	241	ARG	1	0.808	0.870	23.847	-0.219	-0.219	0.000	0.000	0.000	0.000
214	A	242	VAL	0	-0.014	-0.016	19.335	0.025	0.025	0.000	0.000	0.000	0.000
215	A	243	TYR	0	0.040	0.031	16.577	0.027	0.027	0.000	0.000	0.000	0.000
216	A	244	SER	0	0.018	-0.008	14.249	0.038	0.038	0.000	0.000	0.000	0.000
217	A	245	PHE	0	-0.006	0.012	14.034	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	246	ARG	1	0.863	0.935	9.291	-1.007	-1.007	0.000	0.000	0.000	0.000
219	A	247	GLY	0	0.042	0.017	9.924	-0.166	-0.166	0.000	0.000	0.000	0.000
220	A	248	GLU	-1	-0.854	-0.882	8.446	0.333	0.333	0.000	0.000	0.000	0.000
221	A	249	SER	0	-0.041	-0.018	6.060	-0.091	-0.091	0.000	0.000	0.000	0.000
222	A	250	ILE	0	-0.002	-0.007	7.785	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	251	LEU	0	0.009	0.016	7.893	-0.144	-0.144	0.000	0.000	0.000	0.000
224	A	252	MET	0	-0.015	-0.004	10.257	0.079	0.079	0.000	0.000	0.000	0.000
225	A	253	LYS	1	0.852	0.932	13.925	0.632	0.632	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.017	0.005	15.958	0.046	0.046	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.758	0.844	19.567	0.404	0.404	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.849	0.936	22.688	0.241	0.241	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.016	0.018	26.053	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	258	THR	0	-0.021	-0.006	28.313	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:28:GLY)