FMO DATABASE

FMODB ID: GNG21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2531509.598038
FMO2-HF: Nuclear repulsion	2447673.822758
FMO2-HF: Total energy	-83835.77528
FMO2-MP2: Total energy	-84081.337378

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.
-10.705	-9.206	8.283	-5.161	-4.62	-0.044

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 : 0.013 / q_NPA : 0.003

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	-0.026	-0.003	3.869	-1.315	0.431	-0.009	-0.984	-0.754	0.003
4	A	14	VAL	0	0.047	0.019	6.275	0.081	0.081	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.046	0.034	8.474	0.165	0.165	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.029	0.018	8.586	0.148	0.148	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.037	-0.013	3.874	0.105	0.300	0.000	-0.039	-0.156	0.000
8	A	18	PHE	0	0.076	0.028	8.006	0.260	0.260	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.005	-0.004	11.578	0.187	0.187	0.000	0.000	0.000	0.000
10	A	20	ASN	0	0.014	-0.004	9.065	0.242	0.242	0.000	0.000	0.000	0.000
11	A	21	CYS	0	-0.023	0.019	10.686	0.127	0.127	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.002	-0.005	12.965	0.068	0.068	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.753	-0.880	13.911	-0.214	-0.214	0.000	0.000	0.000	0.000
14	A	24	CYS	0	-0.081	-0.039	12.425	0.054	0.054	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.020	-0.023	15.330	0.039	0.039	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.834	-0.892	18.354	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	27	TYR	0	-0.097	-0.043	16.260	0.028	0.028	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.048	-0.007	19.727	0.022	0.022	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.023	0.002	21.942	0.000	0.000	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.010	-0.011	25.645	0.007	0.007	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.070	0.033	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.925	0.955	30.830	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	33	PRO	0	-0.016	-0.015	32.686	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	34	PHE	0	-0.015	-0.009	28.583	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	35	GLY	0	-0.012	-0.006	34.047	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.824	0.872	36.765	0.008	0.008	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.829	-0.880	35.133	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	38	TYR	0	0.059	0.034	30.048	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.771	-0.879	32.057	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.934	0.963	32.756	0.025	0.025	0.000	0.000	0.000	0.000
31	A	41	CYS	0	-0.049	-0.025	29.618	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.022	-0.019	25.513	0.004	0.004	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.024	0.017	27.840	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.760	0.838	28.535	0.030	0.030	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.014	0.000	22.091	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.727	-0.847	23.850	-0.096	-0.096	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.015	0.000	25.264	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.025	-0.007	22.581	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.770	0.881	20.049	0.137	0.137	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.017	0.007	21.392	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.796	0.881	23.341	0.087	0.087	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.001	0.007	15.734	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.055	-0.053	19.062	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.768	0.837	20.389	0.110	0.110	0.000	0.000	0.000	0.000
45	A	55	TRP	0	0.011	0.011	14.503	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.015	-0.001	17.694	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.851	-0.908	18.506	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.008	-0.012	21.826	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.060	-0.025	17.352	0.008	0.008	0.000	0.000	0.000	0.000
50	A	60	LYS	1	0.931	0.969	19.393	0.204	0.204	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.004	0.020	12.641	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	62	ASN	0	0.015	0.014	14.764	-0.145	-0.145	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.878	-0.942	16.747	-0.377	-0.377	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.769	-0.857	17.365	-0.383	-0.383	0.000	0.000	0.000	0.000
55	A	65	PRO	0	-0.001	-0.014	15.249	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.771	0.860	13.637	0.243	0.243	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.017	0.012	11.474	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	68	HIS	0	-0.041	-0.036	10.064	-0.259	-0.259	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.045	-0.015	8.658	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.830	-0.931	1.943	-13.161	-14.320	8.186	-3.848	-3.179	-0.049
61	A	71	ALA	0	0.034	0.022	4.940	0.186	0.252	-0.001	-0.002	-0.063	0.000
62	A	72	PRO	0	0.019	0.033	7.267	0.154	0.154	0.000	0.000	0.000	0.000
63	A	73	THR	0	0.018	-0.010	10.412	0.112	0.112	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.793	-0.877	13.739	-0.234	-0.234	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.976	0.975	14.090	0.022	0.022	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.022	0.014	15.596	0.016	0.016	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.023	-0.009	10.842	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.073	-0.047	10.910	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.007	-0.002	11.508	0.028	0.028	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.016	0.010	12.652	0.016	0.016	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.793	0.901	2.611	3.459	4.051	0.108	-0.285	-0.414	0.002
72	A	82	SER	0	0.040	0.021	8.870	0.061	0.061	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.006	0.000	10.535	0.050	0.050	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.016	-0.011	8.965	0.023	0.023	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.891	-0.973	4.681	-0.250	-0.191	-0.001	-0.003	-0.054	0.000
76	A	86	GLU	-1	-0.925	-0.965	8.921	0.210	0.210	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.008	0.008	12.503	0.024	0.024	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.007	-0.009	7.924	0.018	0.018	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.026	0.013	9.853	0.048	0.048	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.046	0.010	12.828	0.015	0.015	0.000	0.000	0.000	0.000
81	A	91	PHE	0	0.043	0.009	14.109	0.014	0.014	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.852	-0.901	11.492	0.406	0.406	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.058	-0.051	14.725	0.017	0.017	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.011	0.013	17.760	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.014	0.011	15.693	0.026	0.026	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.809	0.878	14.398	-0.297	-0.297	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.063	-0.043	20.034	0.005	0.005	0.000	0.000	0.000	0.000
88	A	98	SER	0	0.005	-0.005	22.189	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.974	0.980	18.221	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.817	0.913	22.741	-0.106	-0.106	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.022	0.010	26.423	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.807	-0.905	25.076	0.042	0.042	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.076	-0.026	26.963	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.063	-0.033	29.626	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ALA	0	-0.015	0.006	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.793	-0.883	33.942	0.022	0.022	0.000	0.000	0.000	0.000
97	A	107	GLN	0	0.020	-0.009	34.744	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.116	-0.069	35.391	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.855	-0.941	33.786	0.012	0.012	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.029	-0.010	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.047	-0.007	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	112	VAL	0	0.003	-0.001	27.915	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.099	-0.031	31.262	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.866	-0.943	29.023	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.704	-0.826	31.154	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.836	0.919	32.960	0.026	0.026	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.824	-0.903	35.301	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	118	MET	0	-0.064	0.003	31.289	0.002	0.002	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.868	0.913	37.251	0.032	0.032	0.000	0.000	0.000	0.000
110	A	120	PRO	0	-0.025	-0.028	38.654	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.031	0.026	38.763	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	122	GLY	0	0.062	0.036	36.219	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.820	0.888	34.376	0.041	0.041	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.014	-0.006	33.977	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.006	0.007	33.599	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.051	-0.045	27.364	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.818	0.883	29.294	0.061	0.061	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.885	0.948	29.622	0.077	0.077	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.025	-0.001	27.734	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.006	-0.006	24.649	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.907	-0.942	25.337	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.053	-0.015	26.228	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.008	-0.009	21.595	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.023	-0.029	21.931	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.897	0.952	22.844	0.143	0.143	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.719	0.823	21.146	0.180	0.180	0.000	0.000	0.000	0.000
127	A	137	GLN	0	-0.050	-0.029	16.207	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.811	0.901	17.922	0.424	0.424	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.033	-0.012	11.022	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.076	0.031	16.389	0.013	0.013	0.000	0.000	0.000	0.000
131	A	141	SER	0	-0.058	-0.013	12.078	0.029	0.029	0.000	0.000	0.000	0.000
132	A	142	LEU	0	0.010	0.015	11.487	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.018	-0.008	8.684	0.050	0.050	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.955	0.973	10.844	0.084	0.084	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.787	0.881	11.216	0.323	0.323	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.050	-0.039	14.970	0.006	0.006	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.015	0.015	18.426	0.002	0.002	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.032	-0.009	18.226	0.029	0.029	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.064	0.044	22.242	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.006	0.018	22.983	0.014	0.014	0.000	0.000	0.000	0.000
141	A	151	TYR	0	-0.034	-0.065	26.019	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.775	-0.874	28.772	0.028	0.028	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.052	0.032	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.882	0.933	29.569	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.036	-0.038	24.920	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.017	0.010	24.528	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.789	-0.879	25.388	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.909	0.975	22.034	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	159	ILE	0	-0.005	-0.004	19.942	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	VAL	0	0.025	0.009	21.816	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.828	-0.886	24.018	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.003	-0.011	19.688	0.004	0.004	0.000	0.000	0.000	0.000
153	A	163	VAL	0	0.003	0.011	18.351	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.001	0.013	20.294	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.735	0.822	22.112	0.030	0.030	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.016	0.001	17.002	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.004	-0.006	18.729	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.792	-0.872	20.195	-0.077	-0.077	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-1.005	-1.026	18.548	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.005	0.007	14.564	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	171	GLU	-1	-0.803	-0.895	18.548	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.909	0.967	21.936	0.066	0.066	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.041	0.006	18.290	0.008	0.008	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.032	-0.027	15.869	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.010	0.020	21.937	0.010	0.010	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.008	-0.013	21.376	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.813	-0.908	25.635	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.012	-0.008	27.613	0.004	0.004	0.000	0.000	0.000	0.000
169	A	179	VAL	0	-0.038	-0.012	26.529	0.003	0.003	0.000	0.000	0.000	0.000
170	A	180	CYS	0	-0.031	-0.028	24.531	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	181	HIS	0	0.024	0.011	27.207	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.840	0.921	30.913	0.103	0.103	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.008	-0.020	25.593	0.002	0.002	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.007	0.007	29.455	0.001	0.001	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.829	-0.907	30.529	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	186	ILE	0	-0.019	0.000	31.394	0.003	0.003	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.809	-0.877	27.058	-0.144	-0.144	0.000	0.000	0.000	0.000
178	A	188	ILE	0	-0.023	-0.019	31.554	0.005	0.005	0.000	0.000	0.000	0.000
179	A	189	GLU	-1	-0.935	-0.965	35.120	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.887	-0.915	35.575	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.059	-0.034	36.521	0.003	0.003	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.812	-0.901	39.137	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.852	-0.903	41.947	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	194	GLU	-1	-0.835	-0.938	42.403	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	195	ALA	0	-0.042	0.001	42.955	0.000	0.000	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.017	-0.038	38.574	0.000	0.000	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.023	0.024	38.110	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.002	-0.013	38.485	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.064	-0.034	35.849	0.001	0.001	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.015	0.000	32.666	0.000	0.000	0.000	0.000	0.000	0.000
191	A	201	LYS	1	0.891	0.942	34.176	0.038	0.038	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.829	-0.901	35.499	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.059	-0.021	32.240	0.004	0.004	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.056	0.023	30.709	0.001	0.001	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.041	0.022	31.273	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	GLY	0	-0.031	-0.010	31.522	0.003	0.003	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.050	-0.019	26.811	0.002	0.002	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.745	-0.862	26.591	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	209	ALA	0	0.015	0.013	28.648	0.003	0.003	0.000	0.000	0.000	0.000
200	A	210	ALA	0	0.069	0.046	29.320	0.003	0.003	0.000	0.000	0.000	0.000
201	A	211	MET	0	0.012	0.009	28.693	0.004	0.004	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.053	-0.038	31.901	0.005	0.005	0.000	0.000	0.000	0.000
203	A	213	ASP	-1	-0.890	-0.949	34.303	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.018	-0.005	34.305	0.003	0.003	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.017	-0.011	35.991	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.028	-0.014	37.792	0.003	0.003	0.000	0.000	0.000	0.000
207	A	217	GLN	0	-0.017	-0.018	37.603	0.005	0.005	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.779	0.883	39.771	0.071	0.071	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.007	-0.009	41.812	0.002	0.002	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.897	-0.946	44.057	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.085	-0.036	44.579	0.002	0.002	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.068	-0.023	45.722	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.111	-0.049	48.117	0.004	0.004	0.000	0.000	0.000	0.000

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