FMO DATABASE

FMODB ID: 1N2JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2939667.413269
FMO2-HF: Nuclear repulsion	2846932.552054
FMO2-HF: Total energy	-92734.861215
FMO2-MP2: Total energy	-93006.001696

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.
-8.993	-6.552	5.533	-4.12	-3.854	-0.031

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 : 0.054 / q_NPA : 0.032

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	-0.843	-0.924	2.011	-13.749	-12.025	5.080	-3.688	-3.117	-0.029
4	A	31	LEU	0	0.052	0.009	4.800	0.328	0.374	-0.001	-0.010	-0.036	0.000
5	A	32	ALA	0	0.033	0.031	5.893	0.465	0.465	0.000	0.000	0.000	0.000
6	A	33	LYS	1	0.829	0.924	3.819	3.193	3.389	0.000	-0.056	-0.139	0.000
7	A	34	LEU	0	0.003	-0.010	5.976	0.781	0.781	0.000	0.000	0.000	0.000
8	A	35	MET	0	-0.003	0.003	8.990	0.371	0.371	0.000	0.000	0.000	0.000
9	A	36	GLN	0	-0.021	-0.005	7.811	0.036	0.036	0.000	0.000	0.000	0.000
10	A	37	ILE	0	-0.028	-0.010	8.719	0.204	0.204	0.000	0.000	0.000	0.000
11	A	38	ALA	0	0.011	0.012	11.481	0.211	0.211	0.000	0.000	0.000	0.000
12	A	39	ALA	0	-0.044	-0.009	14.110	0.134	0.134	0.000	0.000	0.000	0.000
13	A	40	LEU	0	-0.015	0.002	16.131	0.076	0.076	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.842	0.887	18.498	0.423	0.423	0.000	0.000	0.000	0.000
15	A	42	GLY	0	0.033	0.038	21.790	0.034	0.034	0.000	0.000	0.000	0.000
16	A	43	ASN	0	-0.039	-0.027	23.189	0.005	0.005	0.000	0.000	0.000	0.000
17	A	44	GLU	-1	-0.800	-0.893	21.558	-0.427	-0.427	0.000	0.000	0.000	0.000
18	A	45	GLU	-1	-0.772	-0.874	24.179	-0.254	-0.254	0.000	0.000	0.000	0.000
19	A	46	VAL	0	-0.008	-0.012	18.944	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	47	LEU	0	0.002	0.006	22.094	0.026	0.026	0.000	0.000	0.000	0.000
21	A	48	ASP	-1	-0.773	-0.848	17.356	-0.687	-0.687	0.000	0.000	0.000	0.000
22	A	49	VAL	0	0.030	0.003	19.909	0.046	0.046	0.000	0.000	0.000	0.000
23	A	50	ALA	0	-0.012	-0.003	19.058	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	51	THR	0	-0.053	-0.038	18.119	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	52	GLY	0	0.032	0.011	17.808	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	53	GLY	0	-0.027	-0.009	17.554	0.033	0.033	0.000	0.000	0.000	0.000
27	A	54	GLY	0	0.031	0.005	18.486	0.012	0.012	0.000	0.000	0.000	0.000
28	A	55	HIS	0	-0.073	-0.045	13.369	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	56	VAL	0	0.016	0.008	12.406	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	57	ALA	0	0.053	0.018	14.506	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	58	ASN	0	0.003	-0.002	15.993	0.060	0.060	0.000	0.000	0.000	0.000
32	A	59	ALA	0	-0.039	-0.011	12.486	0.007	0.007	0.000	0.000	0.000	0.000
33	A	60	PHE	0	0.055	-0.011	13.065	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	61	ALA	0	0.003	0.015	16.685	0.042	0.042	0.000	0.000	0.000	0.000
35	A	62	PRO	0	-0.003	0.002	17.692	0.038	0.038	0.000	0.000	0.000	0.000
36	A	63	PHE	0	-0.042	-0.019	15.546	0.019	0.019	0.000	0.000	0.000	0.000
37	A	64	VAL	0	-0.058	-0.023	19.384	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	65	LYS	1	0.876	0.944	22.095	0.292	0.292	0.000	0.000	0.000	0.000
39	A	66	LYS	1	0.799	0.889	24.654	0.265	0.265	0.000	0.000	0.000	0.000
40	A	67	VAL	0	0.003	0.016	20.133	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	68	VAL	0	-0.025	-0.008	23.274	0.034	0.034	0.000	0.000	0.000	0.000
42	A	69	ALA	0	0.029	0.023	22.273	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	70	PHE	0	-0.008	-0.011	22.760	0.037	0.037	0.000	0.000	0.000	0.000
44	A	71	ASP	-1	-0.782	-0.909	21.818	-0.329	-0.329	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.017	0.014	24.757	0.021	0.021	0.000	0.000	0.000	0.000
46	A	73	THR	0	-0.044	-0.031	26.986	0.014	0.014	0.000	0.000	0.000	0.000
47	A	74	GLU	-1	-0.831	-0.928	27.762	-0.166	-0.166	0.000	0.000	0.000	0.000
48	A	75	ASP	-1	-0.876	-0.927	28.985	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	76	ILE	0	-0.026	-0.001	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	77	LEU	0	-0.014	-0.007	24.318	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	78	LYS	1	0.825	0.912	26.115	0.118	0.118	0.000	0.000	0.000	0.000
52	A	79	VAL	0	0.000	0.008	21.680	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	80	ALA	0	0.017	0.014	21.394	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	81	ARG	1	0.823	0.866	22.378	0.155	0.155	0.000	0.000	0.000	0.000
55	A	82	ALA	0	-0.012	-0.002	24.867	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	83	PHE	0	-0.015	-0.002	15.748	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	84	ILE	0	-0.008	0.004	19.951	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.844	-0.892	21.760	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.010	0.006	23.806	0.015	0.015	0.000	0.000	0.000	0.000
60	A	87	ASN	0	-0.104	-0.058	18.919	0.010	0.010	0.000	0.000	0.000	0.000
61	A	88	GLY	0	-0.010	0.007	21.865	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	89	HIS	0	-0.002	0.008	18.472	0.018	0.018	0.000	0.000	0.000	0.000
63	A	90	GLN	0	-0.026	-0.032	23.714	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	91	GLN	0	-0.043	-0.023	23.026	0.017	0.017	0.000	0.000	0.000	0.000
65	A	92	VAL	0	-0.015	-0.002	22.109	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	93	GLU	-1	-0.801	-0.874	25.306	-0.206	-0.206	0.000	0.000	0.000	0.000
67	A	94	TYR	0	0.042	0.007	24.179	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	95	VAL	0	-0.018	-0.007	27.389	0.019	0.019	0.000	0.000	0.000	0.000
69	A	96	GLN	0	0.055	0.028	27.740	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	97	GLY	0	-0.037	-0.040	28.448	0.009	0.009	0.000	0.000	0.000	0.000
71	A	98	ASP	-1	-0.838	-0.914	26.821	-0.213	-0.213	0.000	0.000	0.000	0.000
72	A	99	ALA	0	-0.016	-0.025	23.433	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	101	GLN	0	-0.035	-0.003	28.658	0.008	0.008	0.000	0.000	0.000	0.000
74	A	102	MET	0	-0.038	-0.015	24.819	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	103	PRO	0	-0.021	0.011	29.628	0.007	0.007	0.000	0.000	0.000	0.000
76	A	104	PHE	0	-0.018	-0.032	27.329	0.001	0.001	0.000	0.000	0.000	0.000
77	A	105	THR	0	0.015	0.003	32.081	0.005	0.005	0.000	0.000	0.000	0.000
78	A	106	ASP	-1	-0.809	-0.908	31.852	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	107	GLU	-1	-0.840	-0.909	30.150	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	108	ARG	1	0.789	0.909	29.062	0.248	0.248	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.006	-0.009	24.746	0.001	0.001	0.000	0.000	0.000	0.000
82	A	110	HIS	0	0.001	-0.008	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	111	ILE	0	-0.014	-0.007	18.161	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	112	VAL	0	0.022	0.026	20.309	0.033	0.033	0.000	0.000	0.000	0.000
85	A	113	THR	0	-0.009	-0.037	15.356	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	114	CYS	0	-0.037	-0.012	15.666	0.084	0.084	0.000	0.000	0.000	0.000
87	A	115	ARG	1	0.914	0.933	6.484	1.762	1.762	0.000	0.000	0.000	0.000
88	A	116	ILE	0	-0.080	-0.041	9.915	0.063	0.063	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.026	0.023	12.888	0.104	0.104	0.000	0.000	0.000	0.000
90	A	118	ALA	0	0.093	0.033	16.474	0.060	0.060	0.000	0.000	0.000	0.000
91	A	119	HIS	1	0.796	0.892	15.061	0.333	0.333	0.000	0.000	0.000	0.000
92	A	120	HIS	1	0.835	0.898	18.036	0.256	0.256	0.000	0.000	0.000	0.000
93	A	121	PHE	0	0.003	0.013	20.419	0.017	0.017	0.000	0.000	0.000	0.000
94	A	122	PRO	0	0.066	0.036	23.462	0.004	0.004	0.000	0.000	0.000	0.000
95	A	123	ASN	0	-0.017	-0.026	26.418	0.013	0.013	0.000	0.000	0.000	0.000
96	A	124	PRO	0	0.018	0.009	21.844	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.079	0.030	23.731	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	126	SER	0	0.019	0.016	25.656	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	127	PHE	0	0.035	0.031	19.268	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	128	VAL	0	0.004	0.008	21.207	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	129	SER	0	-0.002	-0.018	23.796	0.000	0.000	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.738	-0.839	26.965	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	131	ALA	0	-0.018	-0.021	22.778	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	132	TYR	0	-0.005	-0.012	24.848	0.001	0.001	0.000	0.000	0.000	0.000
105	A	133	ARG	1	0.750	0.842	26.698	0.208	0.208	0.000	0.000	0.000	0.000
106	A	134	VAL	0	-0.006	-0.006	26.203	0.006	0.006	0.000	0.000	0.000	0.000
107	A	135	LEU	0	-0.027	0.012	22.449	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	136	LYS	1	0.807	0.901	26.809	0.275	0.275	0.000	0.000	0.000	0.000
109	A	137	LYS	1	0.890	0.934	27.479	0.176	0.176	0.000	0.000	0.000	0.000
110	A	138	GLY	0	-0.020	-0.003	26.396	0.003	0.003	0.000	0.000	0.000	0.000
111	A	139	GLY	0	-0.032	0.004	24.057	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.020	-0.022	17.698	0.007	0.007	0.000	0.000	0.000	0.000
113	A	141	LEU	0	0.021	0.019	18.212	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	142	LEU	0	-0.028	-0.015	13.669	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.002	0.008	14.521	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	144	VAL	0	-0.002	-0.007	8.614	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	145	ASP	-1	-0.747	-0.850	11.119	-0.353	-0.353	0.000	0.000	0.000	0.000
118	A	146	ASN	0	-0.001	-0.004	10.413	-0.133	-0.133	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.051	-0.050	11.960	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	148	ALA	0	0.007	0.009	13.770	0.082	0.082	0.000	0.000	0.000	0.000
121	A	149	PRO	0	-0.065	-0.056	16.151	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	150	GLU	-1	-0.679	-0.816	17.388	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	151	ASN	0	0.002	0.011	20.118	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	152	ASP	-1	-0.754	-0.883	22.023	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	153	ALA	0	0.013	0.024	24.533	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	154	PHE	0	-0.001	-0.024	19.711	0.011	0.011	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.795	-0.835	19.822	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.053	0.018	20.884	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	157	PHE	0	-0.004	0.003	20.349	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.062	-0.058	13.727	0.007	0.007	0.000	0.000	0.000	0.000
131	A	159	ASN	0	0.001	-0.007	19.390	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	160	TYR	0	-0.055	-0.034	20.906	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	161	VAL	0	0.008	0.000	19.007	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	162	GLU	-1	-0.772	-0.878	14.725	0.011	0.011	0.000	0.000	0.000	0.000
135	A	163	LYS	1	0.842	0.932	19.294	0.058	0.058	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.815	-0.875	22.615	0.016	0.016	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.819	0.914	15.563	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.800	-0.885	19.334	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	167	DTY	0	0.024	0.012	21.591	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.041	-0.047	21.866	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	169	HIS	0	-0.035	-0.009	17.821	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	170	HIS	0	-0.050	-0.005	21.555	0.029	0.029	0.000	0.000	0.000	0.000
143	A	171	ARG	1	0.776	0.835	20.926	0.125	0.125	0.000	0.000	0.000	0.000
144	A	172	ALA	0	-0.014	0.006	15.934	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	173	TRP	0	0.024	0.003	17.319	0.048	0.048	0.000	0.000	0.000	0.000
146	A	174	LYS	1	0.739	0.860	16.773	0.034	0.034	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.803	0.868	12.841	0.057	0.057	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.013	-0.036	16.846	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	177	ASP	-1	-0.745	-0.872	20.232	-0.145	-0.145	0.000	0.000	0.000	0.000
150	A	178	TRP	0	0.015	-0.007	15.887	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.005	0.002	18.351	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	180	LYS	1	0.827	0.905	20.602	0.147	0.147	0.000	0.000	0.000	0.000
153	A	181	MET	0	-0.005	-0.004	20.931	0.001	0.001	0.000	0.000	0.000	0.000
154	A	182	LEU	0	-0.046	-0.016	18.169	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	183	GLU	-1	-0.878	-0.935	22.807	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	184	GLU	-1	-0.887	-0.939	25.593	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	185	ALA	0	-0.048	-0.016	25.468	0.010	0.010	0.000	0.000	0.000	0.000
158	A	186	GLY	0	0.000	0.010	27.572	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	187	PHE	0	-0.058	-0.036	22.629	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	188	GLU	-1	-0.911	-0.949	23.745	-0.220	-0.220	0.000	0.000	0.000	0.000
161	A	189	LEU	0	-0.069	-0.045	16.184	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	190	GLU	-1	-0.796	-0.860	17.800	-0.452	-0.452	0.000	0.000	0.000	0.000
163	A	191	GLU	-1	-0.841	-0.928	12.826	-0.865	-0.865	0.000	0.000	0.000	0.000
164	A	192	LEU	0	-0.010	-0.009	11.885	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	193	HIS	0	-0.010	-0.008	7.590	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.015	-0.016	8.025	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	195	PHE	0	0.009	-0.005	2.693	-0.934	-0.459	0.454	-0.366	-0.562	-0.002
168	A	196	HIS	0	0.010	0.003	5.119	-0.189	-0.189	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.862	0.929	5.230	0.983	0.983	0.000	0.000	0.000	0.000
170	A	198	THR	0	0.013	-0.003	7.498	-0.255	-0.255	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.032	0.000	10.258	0.037	0.037	0.000	0.000	0.000	0.000
172	A	200	ILE	0	0.062	0.030	12.436	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	201	PHE	0	-0.003	-0.009	15.169	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	202	GLU	-1	-0.695	-0.810	18.015	0.127	0.127	0.000	0.000	0.000	0.000
175	A	203	ASP	-1	-0.815	-0.925	15.635	0.316	0.316	0.000	0.000	0.000	0.000
176	A	204	TRP	0	-0.137	-0.072	13.884	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	205	CYS	0	-0.019	0.003	16.257	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	206	ASP	-1	-0.784	-0.879	20.002	0.085	0.085	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.861	0.931	13.285	-0.214	-0.214	0.000	0.000	0.000	0.000
180	A	208	MET	0	-0.056	-0.015	18.671	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.072	-0.033	21.163	0.002	0.002	0.000	0.000	0.000	0.000
182	A	210	VAL	0	0.012	0.019	22.676	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	211	THR	0	0.071	0.031	25.171	0.013	0.013	0.000	0.000	0.000	0.000
184	A	212	THR	0	0.029	-0.005	27.682	0.006	0.006	0.000	0.000	0.000	0.000
185	A	213	GLU	-1	-0.924	-0.950	29.011	0.054	0.054	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.845	0.912	26.523	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	215	LYS	1	0.777	0.854	23.302	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	216	GLN	0	-0.031	-0.026	25.727	0.020	0.020	0.000	0.000	0.000	0.000
189	A	217	GLU	-1	-0.887	-0.949	28.329	0.057	0.057	0.000	0.000	0.000	0.000
190	A	218	LEU	0	0.004	0.001	21.837	0.005	0.005	0.000	0.000	0.000	0.000
191	A	219	SER	0	0.026	0.017	24.234	0.020	0.020	0.000	0.000	0.000	0.000
192	A	220	ASP	-1	-0.820	-0.899	25.235	0.127	0.127	0.000	0.000	0.000	0.000
193	A	221	PHE	0	0.039	0.028	25.219	0.002	0.002	0.000	0.000	0.000	0.000
194	A	222	ILE	0	-0.029	-0.011	20.614	0.000	0.000	0.000	0.000	0.000	0.000
195	A	223	LYS	1	0.869	0.932	24.500	-0.135	-0.135	0.000	0.000	0.000	0.000
196	A	224	SER	0	-0.070	-0.037	26.390	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.787	0.911	25.143	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	226	PRO	0	0.048	0.020	27.448	0.012	0.012	0.000	0.000	0.000	0.000
199	A	227	THR	0	0.044	0.016	25.892	0.011	0.011	0.000	0.000	0.000	0.000
200	A	228	GLU	-1	-0.815	-0.915	24.106	0.159	0.159	0.000	0.000	0.000	0.000
201	A	229	TYR	0	-0.012	-0.011	21.979	0.014	0.014	0.000	0.000	0.000	0.000
202	A	230	TYR	0	0.013	-0.005	20.483	0.036	0.036	0.000	0.000	0.000	0.000
203	A	231	GLN	0	-0.009	-0.004	19.751	0.034	0.034	0.000	0.000	0.000	0.000
204	A	232	LYS	1	0.903	0.976	15.599	-0.156	-0.156	0.000	0.000	0.000	0.000
205	A	233	PHE	0	-0.046	-0.037	15.588	0.045	0.045	0.000	0.000	0.000	0.000
206	A	234	LYS	1	0.818	0.905	14.227	-0.420	-0.420	0.000	0.000	0.000	0.000
207	A	235	ILE	0	-0.014	0.012	16.986	0.044	0.044	0.000	0.000	0.000	0.000
208	A	236	VAL	0	0.003	0.010	17.860	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	237	VAL	0	-0.034	-0.026	20.461	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.903	-0.949	22.619	0.348	0.348	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.909	-0.953	25.559	0.186	0.186	0.000	0.000	0.000	0.000
212	A	240	GLY	0	-0.027	-0.004	28.230	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	241	ARG	1	0.797	0.865	24.209	-0.174	-0.174	0.000	0.000	0.000	0.000
214	A	242	VAL	0	0.002	-0.006	19.958	0.020	0.020	0.000	0.000	0.000	0.000
215	A	243	TYR	0	0.032	0.030	16.692	0.025	0.025	0.000	0.000	0.000	0.000
216	A	244	SER	0	0.013	-0.010	14.971	0.033	0.033	0.000	0.000	0.000	0.000
217	A	245	PHE	0	-0.023	0.007	14.989	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	246	ARG	1	0.869	0.927	9.851	-0.875	-0.875	0.000	0.000	0.000	0.000
219	A	247	GLY	0	0.039	0.023	11.218	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	248	GLU	-1	-0.860	-0.886	9.497	0.153	0.153	0.000	0.000	0.000	0.000
221	A	249	SER	0	-0.010	-0.015	6.916	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	250	ILE	0	-0.013	-0.004	8.057	0.002	0.002	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.006	0.008	7.591	-0.216	-0.216	0.000	0.000	0.000	0.000
224	A	252	MET	0	-0.013	-0.003	9.978	0.141	0.141	0.000	0.000	0.000	0.000
225	A	253	LYS	1	0.860	0.937	13.599	0.667	0.667	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.018	0.007	15.656	0.061	0.061	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.770	0.851	19.414	0.436	0.436	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.836	0.919	22.374	0.267	0.267	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.032	0.019	25.633	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	258	THR	0	-0.028	-0.012	27.922	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)