FMO DATABASE

FMODB ID: VQ5K1

Calculation Name: 2P1G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P1G

Chain ID: A

ChEMBL ID:

UniProt ID: Q64UP6

Base Structure: X-ray

Registration Date: 2023-09-21

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2897840.015503
FMO2-HF: Nuclear repulsion	2806581.750646
FMO2-HF: Total energy	-91258.264857
FMO2-MP2: Total energy	-91522.042847

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:26:VAL)

Summations of interaction energy for fragment #1(A:26:VAL)

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.
-10.112	-5.179	16.687	-7.233	-14.385	-0.029

Interaction energy analysis for fragmet #1(A:26:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	28	SER	0	-0.004	0.000	2.037	-2.834	-0.929	3.523	-1.857	-3.572	-0.010
4	A	29	ASN	0	0.050	0.010	1.966	0.909	-0.813	7.258	-1.746	-3.789	-0.006
5	A	30	GLY	0	0.022	0.008	3.538	0.527	1.014	0.011	-0.068	-0.430	0.001
6	A	31	LEU	0	-0.039	-0.048	5.187	0.202	0.356	-0.001	-0.009	-0.144	0.000
7	A	32	GLY	0	0.014	0.025	6.972	0.146	0.146	0.000	0.000	0.000	0.000
8	A	33	PHE	0	0.009	0.005	6.965	0.121	0.121	0.000	0.000	0.000	0.000
9	A	34	VAL	0	-0.074	-0.037	10.446	0.128	0.128	0.000	0.000	0.000	0.000
10	A	35	ASP	-1	-0.918	-0.971	12.698	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	36	THR	0	-0.035	-0.004	13.214	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	37	PRO	0	0.013	0.002	15.342	0.058	0.058	0.000	0.000	0.000	0.000
13	A	38	TYR	0	-0.015	-0.012	16.382	0.015	0.015	0.000	0.000	0.000	0.000
14	A	39	LYS	1	0.922	0.953	17.905	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	40	ALA	0	-0.022	-0.005	18.757	0.013	0.013	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.019	-0.012	20.543	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	42	THR	0	-0.013	-0.001	17.017	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.017	0.012	15.953	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.828	-0.881	20.217	0.089	0.089	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.054	-0.033	23.024	0.000	0.000	0.000	0.000	0.000	0.000
21	A	46	ASP	-1	-0.874	-0.920	24.728	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.982	-0.993	27.004	0.009	0.009	0.000	0.000	0.000	0.000
23	A	48	THR	0	-0.071	-0.037	27.764	0.004	0.004	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.870	-0.922	21.544	0.037	0.037	0.000	0.000	0.000	0.000
25	A	50	ASP	-1	-0.840	-0.926	23.125	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.051	-0.027	15.614	0.014	0.014	0.000	0.000	0.000	0.000
27	A	52	ILE	0	0.007	0.021	18.148	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	53	ILE	0	-0.011	-0.007	13.670	0.011	0.011	0.000	0.000	0.000	0.000
29	A	54	ASN	0	0.001	-0.017	15.234	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	55	CYS	0	-0.045	-0.032	11.353	0.007	0.007	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.850	-0.911	13.608	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.947	-0.976	16.408	0.023	0.023	0.000	0.000	0.000	0.000
33	A	58	VAL	0	-0.004	0.008	11.746	0.011	0.011	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.853	-0.927	14.332	0.269	0.269	0.000	0.000	0.000	0.000
35	A	60	CYS	0	-0.068	-0.056	13.044	0.049	0.049	0.000	0.000	0.000	0.000
36	A	61	THR	0	0.019	0.013	11.537	0.177	0.177	0.000	0.000	0.000	0.000
37	A	62	THR	0	0.040	0.019	10.879	0.076	0.076	0.000	0.000	0.000	0.000
38	A	63	PHE	0	-0.029	0.004	7.281	0.083	0.083	0.000	0.000	0.000	0.000
39	A	64	VAL	0	-0.001	-0.010	6.396	0.006	0.006	0.000	0.000	0.000	0.000
40	A	65	GLU	-1	-0.790	-0.887	6.092	0.448	0.448	0.000	0.000	0.000	0.000
41	A	66	TYR	0	0.055	0.033	7.587	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	67	ALA	0	0.038	0.017	2.949	-0.639	-0.292	0.052	-0.127	-0.272	0.000
43	A	68	LEU	0	-0.047	-0.026	3.193	-3.613	-2.188	0.098	-0.722	-0.800	-0.006
44	A	69	ALA	0	0.014	0.005	4.267	-0.790	-0.715	-0.001	-0.003	-0.071	0.000
45	A	70	MET	0	0.020	0.005	5.112	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	71	ALA	0	-0.051	-0.026	2.126	-0.441	-1.291	5.269	-1.716	-2.703	-0.003
47	A	72	LEU	0	-0.010	-0.009	3.981	0.033	0.293	0.002	-0.044	-0.219	0.000
48	A	73	CYS	0	-0.104	-0.018	6.804	0.424	0.424	0.000	0.000	0.000	0.000
49	A	74	PRO	0	-0.008	0.005	7.900	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	75	GLN	0	0.027	0.014	10.037	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	76	GLN	0	-0.014	-0.017	4.387	-0.873	-0.739	-0.001	-0.015	-0.118	0.000
52	A	77	GLY	0	0.005	-0.003	7.701	0.189	0.189	0.000	0.000	0.000	0.000
53	A	78	ASP	-1	-0.924	-0.969	9.665	-0.556	-0.556	0.000	0.000	0.000	0.000
54	A	79	GLU	-1	-0.935	-0.968	12.259	-0.470	-0.470	0.000	0.000	0.000	0.000
55	A	80	MET	0	-0.094	-0.024	8.882	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	81	GLN	0	0.012	0.008	11.489	0.142	0.142	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.887	-0.966	13.567	-0.368	-0.368	0.000	0.000	0.000	0.000
58	A	83	GLY	0	0.038	0.020	15.183	0.020	0.020	0.000	0.000	0.000	0.000
59	A	84	ASP	-1	-0.916	-0.967	12.711	-0.497	-0.497	0.000	0.000	0.000	0.000
60	A	85	PHE	0	-0.001	-0.004	8.800	0.005	0.005	0.000	0.000	0.000	0.000
61	A	86	ALA	0	0.047	0.029	11.848	0.050	0.050	0.000	0.000	0.000	0.000
62	A	87	ARG	1	0.931	0.970	14.727	0.374	0.374	0.000	0.000	0.000	0.000
63	A	88	ASN	0	-0.054	-0.041	9.260	0.191	0.191	0.000	0.000	0.000	0.000
64	A	89	LEU	0	0.030	0.010	10.639	0.097	0.097	0.000	0.000	0.000	0.000
65	A	90	GLN	0	-0.033	-0.012	12.107	0.076	0.076	0.000	0.000	0.000	0.000
66	A	91	ARG	1	0.878	0.917	13.139	0.216	0.216	0.000	0.000	0.000	0.000
67	A	92	ILE	0	-0.017	-0.007	8.213	0.059	0.059	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.828	0.918	12.332	0.023	0.023	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.038	-0.043	14.736	0.022	0.022	0.000	0.000	0.000	0.000
70	A	95	ARG	1	0.825	0.904	17.421	-0.110	-0.110	0.000	0.000	0.000	0.000
71	A	96	ASP	-1	-0.936	-0.971	18.658	0.040	0.040	0.000	0.000	0.000	0.000
72	A	97	GLY	0	-0.049	-0.021	17.633	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	98	LYS	1	0.906	0.970	18.417	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	99	ILE	0	0.011	0.010	19.959	0.017	0.017	0.000	0.000	0.000	0.000
75	A	100	ASP	-1	-0.971	-1.004	22.839	0.007	0.007	0.000	0.000	0.000	0.000
76	A	101	GLY	0	0.070	0.043	26.075	0.009	0.009	0.000	0.000	0.000	0.000
77	A	102	TYR	0	0.049	0.020	23.987	0.007	0.007	0.000	0.000	0.000	0.000
78	A	103	THR	0	-0.037	-0.016	23.872	0.012	0.012	0.000	0.000	0.000	0.000
79	A	104	SER	0	0.001	0.010	22.961	0.010	0.010	0.000	0.000	0.000	0.000
80	A	105	ARG	1	0.829	0.890	18.509	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.085	-0.031	15.929	0.013	0.013	0.000	0.000	0.000	0.000
82	A	107	HIS	0	-0.034	-0.023	17.483	0.049	0.049	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.046	-0.043	19.378	0.022	0.022	0.000	0.000	0.000	0.000
84	A	109	ILE	0	0.093	0.029	14.375	0.002	0.002	0.000	0.000	0.000	0.000
85	A	110	SER	0	-0.062	-0.074	16.081	0.037	0.037	0.000	0.000	0.000	0.000
86	A	111	ASP	-1	-0.866	-0.941	18.045	0.176	0.176	0.000	0.000	0.000	0.000
87	A	112	TRP	0	0.014	0.003	8.479	0.067	0.067	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.016	-0.013	12.817	0.007	0.007	0.000	0.000	0.000	0.000
89	A	114	ASN	0	-0.058	-0.028	14.238	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.018	0.012	14.452	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	116	ALA	0	0.039	0.020	10.675	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	117	VAL	0	-0.029	-0.021	12.801	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.884	0.942	14.267	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	119	GLN	0	-0.007	0.010	14.134	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	120	GLY	0	-0.021	0.000	13.901	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	121	LEU	0	-0.043	-0.015	9.171	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.031	-0.018	6.537	0.068	0.068	0.000	0.000	0.000	0.000
98	A	123	GLU	-1	-0.884	-0.941	9.877	0.317	0.317	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.835	-0.941	11.688	0.627	0.627	0.000	0.000	0.000	0.000
100	A	125	VAL	0	0.026	0.010	10.745	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	126	THR	0	-0.012	-0.019	13.998	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.015	-0.016	16.631	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	128	ALA	0	-0.022	0.010	16.670	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	129	TYR	0	-0.043	-0.020	15.171	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	130	SER	0	-0.041	-0.033	19.491	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	131	PRO	0	0.010	0.017	21.409	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	132	PHE	0	-0.050	-0.020	23.574	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	133	LYS	1	0.913	0.949	23.323	-0.168	-0.168	0.000	0.000	0.000	0.000
109	A	134	GLN	0	-0.069	-0.030	23.597	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	135	LYS	1	0.919	0.974	25.159	-0.137	-0.137	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.004	-0.001	21.860	0.004	0.004	0.000	0.000	0.000	0.000
112	A	137	SER	0	-0.006	-0.017	25.925	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	138	LEU	0	-0.023	0.000	23.202	0.008	0.008	0.000	0.000	0.000	0.000
114	A	139	SER	0	-0.017	-0.012	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.001	0.009	26.668	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	141	MET	0	-0.035	-0.020	24.474	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	142	SER	0	-0.074	-0.063	28.290	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.027	-0.006	31.416	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	144	HIS	1	0.842	0.935	30.618	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	145	PRO	0	0.096	0.057	31.173	0.004	0.004	0.000	0.000	0.000	0.000
121	A	146	GLU	-1	-0.873	-0.969	31.973	0.074	0.074	0.000	0.000	0.000	0.000
122	A	147	LEU	0	-0.073	-0.032	27.549	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	148	TYR	0	0.021	0.010	24.533	0.001	0.001	0.000	0.000	0.000	0.000
124	A	149	LYS	1	0.958	0.978	27.864	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	150	SER	0	0.034	0.009	27.004	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.052	-0.022	28.183	0.000	0.000	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.929	0.981	31.244	-0.058	-0.058	0.000	0.000	0.000	0.000
128	A	153	ASN	0	-0.003	0.000	34.013	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.006	0.007	32.856	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	155	PRO	0	0.083	0.033	34.197	0.006	0.006	0.000	0.000	0.000	0.000
131	A	156	GLU	-1	-0.885	-0.946	34.864	0.040	0.040	0.000	0.000	0.000	0.000
132	A	157	ASN	0	0.008	-0.004	30.059	0.003	0.003	0.000	0.000	0.000	0.000
133	A	158	VAL	0	0.012	0.009	30.561	0.009	0.009	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.020	-0.002	32.104	0.007	0.007	0.000	0.000	0.000	0.000
135	A	160	GLN	0	-0.047	-0.021	28.472	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	161	MET	0	0.040	0.012	24.171	0.004	0.004	0.000	0.000	0.000	0.000
137	A	162	ALA	0	0.038	0.020	28.523	0.010	0.010	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.858	0.931	30.760	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	164	TYR	0	0.037	0.009	25.235	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.728	-0.821	26.622	0.136	0.136	0.000	0.000	0.000	0.000
141	A	166	LYS	1	0.893	0.958	27.771	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.028	0.002	27.519	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	LEU	0	0.000	-0.002	21.851	0.004	0.004	0.000	0.000	0.000	0.000
144	A	169	SER	0	-0.011	-0.017	26.003	0.015	0.015	0.000	0.000	0.000	0.000
145	A	170	GLY	0	-0.049	-0.027	28.395	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.937	0.969	25.301	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.849	-0.919	25.129	0.191	0.191	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.007	-0.001	20.050	0.008	0.008	0.000	0.000	0.000	0.000
149	A	174	HIS	0	0.024	0.006	19.655	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	175	TYR	0	-0.049	-0.024	18.842	0.036	0.036	0.000	0.000	0.000	0.000
151	A	176	LEU	0	0.014	0.022	17.941	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	177	PRO	0	0.001	0.010	20.139	0.022	0.022	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.891	0.932	21.347	-0.243	-0.243	0.000	0.000	0.000	0.000
154	A	179	ASP	-1	-0.980	-0.993	22.384	0.220	0.220	0.000	0.000	0.000	0.000
155	A	180	LYS	1	0.900	0.952	22.365	-0.222	-0.222	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.030	0.000	16.589	0.015	0.015	0.000	0.000	0.000	0.000
157	A	182	GLU	-1	-0.852	-0.933	20.349	0.213	0.213	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.088	-0.050	19.340	0.041	0.041	0.000	0.000	0.000	0.000
159	A	184	ASP	-1	-0.888	-0.942	18.367	0.294	0.294	0.000	0.000	0.000	0.000
160	A	185	GLY	0	-0.019	0.001	15.862	0.025	0.025	0.000	0.000	0.000	0.000
161	A	186	LEU	0	0.006	-0.008	15.685	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	187	PRO	0	0.034	0.017	15.118	0.053	0.053	0.000	0.000	0.000	0.000
163	A	188	TRP	0	-0.004	-0.006	14.039	0.030	0.030	0.000	0.000	0.000	0.000
164	A	189	ILE	0	-0.009	0.015	11.059	0.071	0.071	0.000	0.000	0.000	0.000
165	A	190	LYS	1	0.968	0.992	8.063	-0.632	-0.632	0.000	0.000	0.000	0.000
166	A	191	ASN	0	0.062	0.011	5.850	0.220	0.220	0.000	0.000	0.000	0.000
167	A	192	GLY	0	-0.026	-0.012	3.316	-0.389	-0.026	0.070	-0.167	-0.265	0.001
168	A	193	ASP	-1	-0.740	-0.818	3.459	2.196	3.134	0.023	-0.384	-0.577	-0.003
169	A	194	ILE	0	0.027	0.013	5.245	0.182	0.182	0.000	0.000	0.000	0.000
170	A	195	ILE	0	-0.044	-0.024	7.545	-0.523	-0.523	0.000	0.000	0.000	0.000
171	A	196	ALA	0	0.026	0.010	10.967	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	197	LEU	0	-0.018	-0.014	13.992	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	198	THR	0	0.033	0.002	17.086	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.068	-0.042	20.111	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	200	ASN	0	0.016	0.009	23.472	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	201	THR	0	-0.019	-0.009	25.458	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	202	PRO	0	0.027	-0.005	27.597	0.005	0.005	0.000	0.000	0.000	0.000
178	A	203	GLY	0	0.024	0.029	28.639	0.000	0.000	0.000	0.000	0.000	0.000
179	A	204	LEU	0	0.039	0.003	23.174	0.001	0.001	0.000	0.000	0.000	0.000
180	A	205	ASP	-1	-0.746	-0.826	20.360	0.304	0.304	0.000	0.000	0.000	0.000
181	A	206	VAL	0	-0.029	-0.034	15.974	0.019	0.019	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.086	-0.037	19.292	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	208	HIS	0	-0.035	-0.028	15.282	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	209	MET	0	0.044	0.018	10.794	0.047	0.047	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.020	0.011	9.830	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	211	ILE	0	-0.017	0.007	4.122	-0.164	0.162	0.002	-0.080	-0.247	0.000
187	A	212	ALA	0	-0.014	0.000	7.114	-0.633	-0.633	0.000	0.000	0.000	0.000
188	A	213	ILE	0	0.041	0.009	7.032	0.219	0.219	0.000	0.000	0.000	0.000
189	A	214	TYR	0	-0.041	-0.031	9.481	-0.119	-0.119	0.000	0.000	0.000	0.000
190	A	215	ILE	0	-0.011	-0.005	12.250	-0.064	-0.064	0.000	0.000	0.000	0.000
191	A	216	LYS	1	0.944	0.954	14.861	-0.156	-0.156	0.000	0.000	0.000	0.000
192	A	217	GLY	0	0.032	0.022	16.527	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	218	GLN	0	0.022	0.018	17.282	0.017	0.017	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.041	0.039	11.509	0.028	0.028	0.000	0.000	0.000	0.000
195	A	220	HIS	1	0.736	0.846	13.083	-0.426	-0.426	0.000	0.000	0.000	0.000
196	A	221	LEU	0	0.027	0.019	10.726	0.098	0.098	0.000	0.000	0.000	0.000
197	A	222	LEU	0	-0.014	0.011	6.804	-0.179	-0.179	0.000	0.000	0.000	0.000
198	A	223	HIS	0	0.026	0.000	9.814	0.267	0.267	0.000	0.000	0.000	0.000
199	A	224	ALA	0	0.115	0.074	11.754	-0.115	-0.115	0.000	0.000	0.000	0.000
200	A	225	SER	0	-0.038	-0.008	13.714	0.014	0.014	0.000	0.000	0.000	0.000
201	A	226	SER	0	0.064	0.019	17.232	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	227	LYS	1	0.907	0.954	20.369	-0.212	-0.212	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.958	-0.991	19.015	0.160	0.160	0.000	0.000	0.000	0.000
204	A	229	GLY	0	0.005	0.011	20.498	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	230	LYS	1	0.961	0.986	17.098	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.017	0.005	10.440	0.071	0.071	0.000	0.000	0.000	0.000
207	A	232	VAL	0	-0.011	0.009	13.707	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	233	VAL	0	0.055	0.023	11.563	0.111	0.111	0.000	0.000	0.000	0.000
209	A	234	GLY	0	-0.020	-0.009	13.814	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	235	LYS	1	0.995	0.988	16.313	-0.158	-0.158	0.000	0.000	0.000	0.000
211	A	236	THR	0	-0.033	-0.013	19.337	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	237	ALA	0	0.018	0.019	17.574	0.036	0.036	0.000	0.000	0.000	0.000
213	A	238	LEU	0	0.063	0.014	13.524	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	239	SER	0	0.012	-0.001	17.020	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	240	GLN	0	0.000	0.000	20.061	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	241	MET	0	-0.021	0.001	16.353	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	242	LEU	0	-0.006	-0.005	17.926	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	243	LYS	1	0.916	0.947	21.507	-0.270	-0.270	0.000	0.000	0.000	0.000
219	A	244	ASP	-1	-0.870	-0.921	24.293	0.194	0.194	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.916	0.967	21.127	-0.302	-0.302	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.956	0.955	25.871	-0.131	-0.131	0.000	0.000	0.000	0.000
222	A	247	SER	0	0.033	0.023	25.126	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	248	LEU	0	-0.033	0.015	20.286	0.009	0.009	0.000	0.000	0.000	0.000
224	A	249	THR	0	0.035	0.013	22.699	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	250	GLY	0	0.034	0.010	20.608	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	251	ILE	0	-0.034	0.000	14.204	0.023	0.023	0.000	0.000	0.000	0.000
227	A	252	ARG	1	0.930	0.966	15.142	-0.510	-0.510	0.000	0.000	0.000	0.000
228	A	253	VAL	0	-0.001	-0.004	10.592	0.097	0.097	0.000	0.000	0.000	0.000
229	A	254	LEU	0	0.003	0.003	9.352	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	255	ARG	1	0.791	0.866	6.267	-0.448	-0.448	0.000	0.000	0.000	0.000
231	A	256	MET	0	0.060	0.052	2.832	-1.756	-0.665	0.382	-0.295	-1.178	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:VAL)