FMO DATABASE

FMODB ID: 14KLZ

Calculation Name: 2WVN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVN

Chain ID: A

ChEMBL ID:

UniProt ID: Q03689

Base Structure: X-ray

Registration Date: 2023-06-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2523926.596045
FMO2-HF: Nuclear repulsion	2440091.604286
FMO2-HF: Total energy	-83834.991759
FMO2-MP2: Total energy	-84080.591816

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:11:ALA)

Summations of interaction energy for fragment #1(A:11: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.
-9.041	-4.431	0.694	-2.741	-2.564	-0.015

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	13	ASN	0	-0.007	0.006	3.617	-2.024	-0.390	0.000	-0.995	-0.640	0.003
4	A	14	VAL	0	0.063	0.017	6.232	0.180	0.180	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.047	0.033	8.020	0.254	0.254	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.030	0.017	7.841	0.186	0.186	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.033	-0.002	3.648	0.152	0.401	0.003	-0.050	-0.201	0.000
8	A	18	PHE	0	0.042	0.016	7.456	0.263	0.263	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.014	-0.010	11.223	0.178	0.178	0.000	0.000	0.000	0.000
10	A	20	ASN	0	0.001	0.000	8.424	0.230	0.230	0.000	0.000	0.000	0.000
11	A	21	CYS	0	0.009	0.029	10.233	0.116	0.116	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.019	-0.002	12.345	0.045	0.045	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.778	-0.895	13.366	0.001	0.001	0.000	0.000	0.000	0.000
14	A	24	CYS	0	-0.066	-0.030	12.444	0.056	0.056	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.023	-0.027	15.257	0.024	0.024	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.848	-0.898	18.140	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	27	TYR	0	-0.069	-0.028	16.406	0.019	0.019	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.065	-0.025	19.364	0.021	0.021	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.037	0.023	21.618	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.003	0.000	25.255	0.010	0.010	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.067	0.026	28.098	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.980	0.999	30.299	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	33	PRO	0	-0.001	-0.007	32.192	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	34	PHE	0	-0.020	-0.005	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.009	0.007	33.781	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.819	0.883	36.424	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.848	-0.907	34.662	0.030	0.030	0.000	0.000	0.000	0.000
28	A	38	TYR	0	0.062	0.037	29.754	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.765	-0.875	31.997	0.004	0.004	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.981	0.988	32.492	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	41	CYS	0	-0.048	-0.027	29.457	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.029	-0.024	25.245	0.009	0.009	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.036	0.023	27.560	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.779	0.865	28.039	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.020	0.003	22.207	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.752	-0.860	23.597	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.013	0.001	24.763	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.007	-0.001	22.332	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.782	0.878	19.759	0.028	0.028	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.021	-0.006	20.853	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.783	0.875	23.226	0.031	0.031	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.008	0.008	15.245	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.054	-0.042	18.783	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.801	0.858	19.780	0.057	0.057	0.000	0.000	0.000	0.000
45	A	55	TRP	0	0.015	0.021	14.704	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.007	-0.011	17.553	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.864	-0.919	18.242	-0.199	-0.199	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.001	-0.003	21.401	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.070	-0.026	17.015	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	LYS	1	0.918	0.952	19.065	0.190	0.190	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.007	0.005	12.616	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	62	ASN	0	-0.002	-0.012	14.941	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.923	-0.972	16.638	-0.371	-0.371	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.784	-0.863	17.458	-0.451	-0.451	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.009	-0.011	15.672	-0.075	-0.075	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.786	0.870	13.969	0.271	0.271	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.002	0.011	11.455	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	68	HIS	0	-0.068	-0.047	10.501	-0.199	-0.199	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.032	-0.017	8.992	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.868	-0.950	2.636	-11.977	-9.553	0.665	-1.596	-1.493	-0.019
61	A	71	ALA	0	0.014	0.013	5.246	0.013	0.013	0.000	0.000	0.000	0.000
62	A	72	PRO	0	-0.005	0.015	7.509	0.209	0.209	0.000	0.000	0.000	0.000
63	A	73	THR	0	0.018	-0.012	10.718	0.098	0.098	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.810	-0.888	13.976	-0.275	-0.275	0.000	0.000	0.000	0.000
65	A	75	LYS	1	1.004	0.983	14.480	0.094	0.094	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.033	0.021	15.242	0.012	0.012	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.035	-0.015	11.098	0.006	0.006	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.051	-0.023	10.796	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.004	0.015	11.329	0.052	0.052	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.008	0.016	12.891	0.052	0.052	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.861	0.935	2.969	3.669	3.972	0.026	-0.100	-0.230	0.001
72	A	82	SER	0	0.024	0.006	8.781	0.133	0.133	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.006	-0.013	10.558	0.081	0.081	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.013	-0.002	9.133	0.056	0.056	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.910	-0.973	5.241	0.480	0.480	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.934	-0.973	9.011	0.367	0.367	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.003	0.002	12.640	0.012	0.012	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.004	-0.013	7.459	0.013	0.013	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.015	0.019	10.039	0.037	0.037	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.023	0.016	12.744	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	91	PHE	0	0.018	-0.001	13.713	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.835	-0.898	11.352	0.747	0.747	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.065	-0.046	14.543	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.005	0.004	17.708	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.009	0.008	15.226	0.029	0.029	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.788	0.881	14.326	-0.545	-0.545	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.062	-0.053	20.165	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	98	SER	0	-0.023	-0.010	22.304	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.965	0.966	18.065	-0.308	-0.308	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.889	0.951	22.525	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.011	0.010	26.263	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.818	-0.902	25.447	0.134	0.134	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.070	-0.033	26.652	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.072	-0.032	29.843	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	105	ALA	0	-0.010	0.027	32.064	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.821	-0.893	33.739	0.065	0.065	0.000	0.000	0.000	0.000
97	A	107	GLN	0	0.024	-0.027	34.671	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.056	-0.026	35.184	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.964	-0.993	33.827	0.065	0.065	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.033	-0.025	29.825	0.004	0.004	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.051	-0.007	31.091	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.012	-0.014	27.504	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.096	-0.037	30.801	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.900	-0.958	29.321	0.032	0.032	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.674	-0.810	31.014	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.842	0.915	32.840	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.855	-0.909	35.085	0.024	0.024	0.000	0.000	0.000	0.000
108	A	118	MET	0	-0.068	0.003	30.964	0.000	0.000	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.883	0.913	36.868	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	120	PRO	0	-0.015	-0.030	38.326	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.016	0.016	38.485	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	122	GLY	0	0.064	0.041	35.823	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.836	0.902	33.893	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.032	-0.021	33.455	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.040	0.020	33.292	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.058	-0.039	26.773	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.801	0.855	28.820	0.011	0.011	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.916	0.958	29.526	0.044	0.044	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.001	-0.006	27.279	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.065	0.021	24.606	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.934	-0.941	24.891	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.055	-0.013	26.210	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	133	VAL	0	0.010	0.001	21.328	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.012	-0.028	21.764	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.904	0.965	22.484	0.104	0.104	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.733	0.850	21.040	0.125	0.125	0.000	0.000	0.000	0.000
127	A	137	GLN	0	-0.064	-0.024	15.748	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.871	0.942	17.000	0.401	0.401	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.021	-0.019	10.387	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.073	0.050	15.793	0.022	0.022	0.000	0.000	0.000	0.000
131	A	141	SER	0	-0.044	-0.010	11.448	0.044	0.044	0.000	0.000	0.000	0.000
132	A	142	LEU	0	0.004	0.008	10.708	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.010	-0.015	8.092	0.036	0.036	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.947	0.971	10.080	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.788	0.881	11.115	0.034	0.034	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.035	-0.025	14.737	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.011	0.008	18.192	0.013	0.013	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.020	-0.004	17.831	0.024	0.024	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.085	0.054	21.884	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.012	0.021	22.728	0.017	0.017	0.000	0.000	0.000	0.000
141	A	151	TYR	0	-0.031	-0.066	25.595	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.798	-0.889	28.375	0.095	0.095	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.051	0.024	28.680	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.888	0.941	29.294	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.028	-0.035	24.470	0.007	0.007	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.021	0.012	24.078	0.008	0.008	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.785	-0.880	25.039	0.038	0.038	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.924	0.991	21.878	-0.175	-0.175	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.014	0.001	19.607	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	VAL	0	0.035	0.018	21.640	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.847	-0.924	23.761	0.034	0.034	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.025	-0.031	20.031	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.002	0.005	18.059	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.001	0.007	20.185	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.758	0.857	22.280	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.013	0.005	17.206	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	167	VAL	0	-0.015	-0.009	18.834	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.779	-0.867	20.187	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-1.014	-1.013	18.370	0.003	0.003	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.007	-0.003	14.579	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	171	GLU	-1	-0.801	-0.890	18.600	-0.116	-0.116	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.939	0.982	22.042	0.040	0.040	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.070	-0.016	18.394	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.050	-0.045	16.054	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.030	0.036	21.879	0.014	0.014	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.025	-0.026	21.498	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.804	-0.905	25.786	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.034	-0.016	27.839	0.006	0.006	0.000	0.000	0.000	0.000
169	A	179	VAL	0	-0.021	-0.018	26.114	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	CYS	0	-0.037	-0.031	24.700	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	181	HIS	0	0.011	0.014	27.332	0.004	0.004	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.881	0.940	30.978	0.085	0.085	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.027	-0.033	25.076	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.002	0.017	29.189	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.863	-0.930	30.489	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	186	ILE	0	-0.031	-0.012	31.100	0.002	0.002	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.803	-0.872	26.743	-0.092	-0.092	0.000	0.000	0.000	0.000
178	A	188	ILE	0	-0.003	-0.019	31.070	0.006	0.006	0.000	0.000	0.000	0.000
179	A	189	GLU	-1	-0.949	-0.965	34.479	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.876	-0.922	35.414	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.103	-0.041	35.676	0.004	0.004	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.816	-0.901	38.295	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.876	-0.911	41.387	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	194	GLU	-1	-0.807	-0.925	41.775	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	195	ALA	0	-0.053	-0.007	42.277	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.023	-0.052	38.092	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.018	0.017	37.749	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.001	-0.013	38.162	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.053	-0.023	35.472	0.003	0.003	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.001	-0.001	32.197	0.003	0.003	0.000	0.000	0.000	0.000
191	A	201	LYS	1	0.925	0.963	34.109	0.011	0.011	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.904	-0.942	35.668	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.061	-0.036	32.080	0.004	0.004	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.053	0.031	30.444	0.003	0.003	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.044	0.031	30.917	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	GLY	0	-0.047	-0.041	31.526	0.005	0.005	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.081	-0.048	26.593	0.007	0.007	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.730	-0.856	26.716	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	209	ALA	0	0.005	0.013	28.825	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	ALA	0	0.062	0.034	29.011	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	MET	0	-0.003	-0.002	28.315	0.002	0.002	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.056	-0.027	31.698	0.003	0.003	0.000	0.000	0.000	0.000
203	A	213	ASP	-1	-0.863	-0.929	34.485	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.025	0.003	34.334	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.003	0.000	35.804	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.038	-0.032	37.499	0.002	0.002	0.000	0.000	0.000	0.000
207	A	217	GLN	0	-0.019	-0.019	37.667	0.002	0.002	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.792	0.880	39.404	0.046	0.046	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.025	-0.022	41.321	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.916	-0.959	43.676	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.078	-0.031	44.596	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.049	-0.016	45.068	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.099	-0.027	47.804	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)