FMO DATABASE

FMODB ID: LNN59

Calculation Name: 3L7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L7O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DTT9

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	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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2621999.391031
FMO2-HF: Nuclear repulsion	2536517.181878
FMO2-HF: Total energy	-85482.209153
FMO2-MP2: Total energy	-85732.776513

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-72.031	-78.947	40.547	-17.991	-15.643	0.175

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.800 / q_NPA : -0.868

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	4	LEU	0	0.018	0.011	3.173	-4.822	-2.477	0.111	-1.047	-1.410	0.005
4	A	5	LYS	1	0.835	0.901	1.815	-145.988	-150.816	23.149	-9.506	-8.815	0.114
5	A	6	LYS	1	1.006	1.003	4.219	-35.601	-35.264	-0.001	-0.115	-0.222	0.000
6	A	7	ILE	0	-0.004	0.000	6.301	-4.519	-4.519	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.014	0.008	7.531	-3.172	-3.172	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.017	0.006	8.213	-2.684	-2.684	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.015	-0.005	10.021	-2.525	-2.525	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.878	0.945	11.769	-19.588	-19.588	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.006	-0.006	12.829	-1.766	-1.766	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.036	0.014	14.220	-1.381	-1.381	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.041	-0.027	16.073	-1.107	-1.107	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.051	-0.024	17.449	-0.573	-0.573	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.015	0.008	18.690	-0.369	-0.369	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.929	-0.986	21.411	12.044	12.044	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.848	-0.935	24.843	11.999	11.999	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.043	-0.025	27.299	-0.359	-0.359	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.072	0.016	24.393	0.087	0.087	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.023	0.015	25.673	0.198	0.198	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.006	-0.013	19.533	0.237	0.237	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.038	0.015	20.536	0.033	0.033	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.062	-0.043	16.639	0.983	0.983	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.071	0.028	15.243	-0.564	-0.564	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.067	-0.021	12.351	1.006	1.006	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.084	0.029	9.771	-0.585	-0.585	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.045	-0.031	3.686	3.025	3.364	0.003	-0.166	-0.176	0.001
28	A	29	THR	0	-0.009	0.007	4.360	14.531	14.747	-0.001	-0.010	-0.206	0.000
29	A	30	ALA	0	0.052	0.020	6.625	-2.032	-2.032	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.035	-0.022	6.814	-1.487	-1.487	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.012	-0.048	1.680	-32.411	-37.736	17.286	-7.147	-4.814	0.055
32	A	33	PHE	0	-0.001	0.011	8.224	-2.258	-2.258	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.017	0.016	11.557	-1.930	-1.930	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.837	-0.900	9.226	24.352	24.352	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.854	-0.884	12.066	18.849	18.849	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.004	-0.008	13.535	-1.498	-1.498	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.030	0.010	15.736	-1.185	-1.185	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.745	0.831	14.464	-18.625	-18.625	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.802	0.886	16.857	-16.197	-16.197	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.007	-0.004	19.373	-0.836	-0.836	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.120	-0.062	17.855	-0.478	-0.478	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.967	-0.991	18.774	13.698	13.698	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.850	-0.906	19.849	14.798	14.798	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.009	0.013	23.553	-0.487	-0.487	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.034	0.004	20.931	-0.366	-0.366	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.065	-0.052	24.483	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.007	0.007	21.848	-0.079	-0.079	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.041	-0.015	25.241	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.021	0.011	21.682	0.202	0.202	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.018	-0.002	21.813	-0.530	-0.530	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.002	0.011	18.618	0.494	0.494	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.002	0.002	17.346	-0.451	-0.451	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.010	-0.001	17.097	-0.109	-0.109	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.044	0.008	19.000	0.555	0.555	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.919	0.955	14.928	-19.201	-19.201	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.035	0.003	14.569	0.286	0.286	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.027	-0.010	16.350	-0.247	-0.247	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.020	0.012	18.062	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.073	-0.045	11.039	-0.668	-0.668	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.048	0.011	16.077	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.021	-0.012	18.304	-0.414	-0.414	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.052	-0.020	17.581	-0.540	-0.540	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.051	-0.014	14.070	-0.300	-0.300	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.001	0.014	18.608	-0.319	-0.319	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.013	0.001	17.162	-0.467	-0.467	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.005	0.000	21.777	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.042	-0.018	20.951	0.490	0.490	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.818	0.913	25.051	-10.612	-10.612	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.061	-0.051	25.847	0.481	0.481	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.035	-0.007	25.825	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.922	-0.960	28.216	10.149	10.149	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.888	-0.906	30.621	10.038	10.038	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.004	-0.002	28.037	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.887	-0.933	31.483	9.276	9.276	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.106	-0.073	29.688	-0.153	-0.153	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.039	0.031	23.242	0.064	0.064	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.833	-0.902	25.840	11.132	11.132	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.027	0.003	20.075	0.060	0.060	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.003	-0.006	18.639	0.154	0.154	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.017	0.006	13.397	0.328	0.328	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.763	-0.870	14.121	20.559	20.559	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.006	0.009	11.626	1.128	1.128	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.013	-0.011	12.407	-1.942	-1.942	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.841	-0.921	12.747	24.361	24.361	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.790	-0.892	14.580	17.443	17.443	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.010	-0.007	15.652	-0.563	-0.563	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.727	-0.848	18.212	13.979	13.979	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.032	-0.014	21.176	0.039	0.039	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.122	-0.069	22.797	-0.696	-0.696	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.050	-0.022	20.493	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.008	-0.001	22.891	-0.351	-0.351	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.042	0.002	19.622	0.745	0.745	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.071	-0.013	18.912	-0.998	-0.998	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.811	0.892	15.619	-18.470	-18.470	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.071	0.031	17.260	-1.210	-1.210	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.014	-0.005	15.717	-0.675	-0.675	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.043	-0.021	15.175	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.029	-0.014	15.686	-0.460	-0.460	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.006	-0.001	18.553	-0.933	-0.933	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.033	0.021	20.324	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.033	0.026	21.788	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.008	-0.001	22.444	-0.343	-0.343	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.844	-0.938	16.661	19.146	19.146	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.835	0.920	21.077	-12.693	-12.693	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.004	0.011	24.007	-0.375	-0.375	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.010	0.000	21.343	-0.261	-0.261	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.001	0.005	22.737	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.058	-0.050	23.336	-0.334	-0.334	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.023	0.004	26.751	-0.407	-0.407	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.048	-0.007	22.528	0.166	0.166	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.819	0.915	25.704	-10.688	-10.688	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.777	-0.877	22.854	14.006	14.006	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.015	-0.008	18.575	0.549	0.549	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.004	-0.007	16.182	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	116	TRP	0	-0.019	-0.016	14.931	0.697	0.697	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.009	-0.007	10.004	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.004	-0.004	9.380	2.218	2.218	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.794	-0.865	6.424	44.001	44.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.668	-0.818	8.446	19.466	19.466	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.127	-0.072	9.200	-2.160	-2.160	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.840	0.905	8.343	-37.448	-37.448	0.000	0.000	0.000	0.000
122	A	123	MET	0	-0.070	-0.020	13.288	-1.473	-1.473	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.017	0.004	15.527	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.902	-0.957	18.548	14.513	14.513	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.100	-0.062	21.970	-1.032	-1.032	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.001	0.020	20.600	0.449	0.449	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.011	-0.033	21.533	-0.857	-0.857	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.031	0.003	19.081	-0.443	-0.443	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.052	-0.026	14.759	0.385	0.385	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.830	0.890	18.894	-14.741	-14.741	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.043	0.032	21.034	0.569	0.569	0.000	0.000	0.000	0.000
132	A	133	PRO	0	0.003	0.018	20.232	-0.704	-0.704	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.009	-0.007	23.372	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.765	-0.856	25.841	12.324	12.324	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.019	-0.024	27.704	-0.435	-0.435	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.054	0.025	31.353	0.060	0.060	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.034	-0.033	32.732	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.048	-0.021	34.947	-0.165	-0.165	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.056	0.022	38.585	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.038	0.032	33.224	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.768	-0.873	34.832	9.195	9.195	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.762	0.861	36.506	-8.076	-8.076	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.028	0.034	33.947	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	145	PHE	0	0.055	0.030	30.107	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.883	0.929	34.417	-8.512	-8.512	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.792	-0.855	37.128	8.098	8.098	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.067	0.011	31.317	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.833	-0.901	34.043	8.795	8.795	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.733	0.847	34.985	-8.357	-8.357	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.816	0.907	35.779	-8.956	-8.956	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.022	0.022	34.582	0.065	0.065	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.013	-0.024	30.297	0.201	0.201	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.829	0.905	27.176	-11.518	-11.518	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.000	0.019	27.996	0.452	0.452	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.003	-0.007	25.078	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.030	-0.028	26.391	0.153	0.153	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.761	0.847	18.708	-16.320	-16.320	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.927	-0.976	23.763	12.721	12.721	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.010	0.016	17.890	0.710	0.710	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.917	-0.950	22.175	14.357	14.357	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.011	0.004	24.426	-0.564	-0.564	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.075	-0.039	26.582	-0.644	-0.644	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.807	0.893	26.425	-9.731	-9.731	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.009	-0.004	21.901	-0.160	-0.160	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.032	-0.025	25.840	-0.444	-0.444	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.018	-0.015	24.549	0.195	0.195	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.811	-0.900	22.708	13.791	13.791	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.026	-0.015	25.844	-0.641	-0.641	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.829	0.914	28.508	-11.404	-11.404	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.018	-0.001	28.835	-0.806	-0.806	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.007	-0.004	28.465	0.203	0.203	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.042	0.017	22.768	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.061	-0.026	26.566	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.754	-0.842	22.175	15.107	15.107	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.011	-0.011	24.781	-0.473	-0.473	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.789	-0.857	23.870	14.038	14.038	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.003	-0.016	25.469	-0.430	-0.430	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.028	0.005	24.465	-0.486	-0.486	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.045	-0.031	24.799	0.139	0.139	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.010	-0.003	24.581	-0.451	-0.451	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.001	-0.004	27.499	0.148	0.148	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.815	-0.902	29.543	10.054	10.054	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.008	0.002	26.355	-0.190	-0.190	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.022	0.025	28.559	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.005	0.007	31.170	-0.205	-0.205	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.003	-0.016	29.607	-0.170	-0.170	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.021	0.009	29.831	0.014	0.014	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.007	-0.011	30.496	-0.411	-0.411	0.000	0.000	0.000	0.000
189	A	190	MET	0	-0.090	-0.036	33.510	-0.386	-0.386	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.046	-0.030	29.041	-0.178	-0.178	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.829	-0.900	31.662	10.396	10.396	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.029	-0.008	33.919	-0.307	-0.307	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.067	-0.018	34.733	-0.261	-0.261	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.003	-0.015	35.975	0.186	0.186	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.015	-0.010	36.330	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.020	-0.013	30.513	0.249	0.249	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.085	-0.031	30.385	-0.307	-0.307	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.770	-0.875	25.818	11.985	11.985	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.044	-0.057	26.121	0.532	0.532	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.050	0.015	22.353	0.132	0.132	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.026	-0.001	22.013	0.666	0.666	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.002	-0.013	21.090	-0.498	-0.498	0.000	0.000	0.000	0.000
203	A	204	ASN	0	0.003	-0.034	23.573	0.645	0.645	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.021	0.015	25.992	-0.276	-0.276	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.023	0.010	23.394	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.047	0.010	18.938	-0.219	-0.219	0.000	0.000	0.000	0.000
207	A	208	ASN	0	0.003	-0.001	22.199	-0.722	-0.722	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.735	0.828	18.074	-15.186	-15.186	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.028	0.013	14.905	0.689	0.689	0.000	0.000	0.000	0.000
210	A	211	ILE	0	-0.010	0.002	11.856	-0.366	-0.366	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.001	-0.009	10.687	1.745	1.745	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.012	0.004	6.035	-1.571	-1.571	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.007	-0.008	8.182	0.949	0.949	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.803	0.872	9.459	-18.675	-18.675	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.830	-0.884	8.040	24.555	24.555	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.097	-0.044	7.192	3.981	3.981	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.026	0.001	8.970	-0.704	-0.704	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.815	0.884	11.225	-22.795	-22.795	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.013	-0.005	14.076	1.314	1.314	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.040	-0.007	16.859	-0.791	-0.791	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.783	-0.873	19.392	15.014	15.014	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.035	0.023	22.393	-0.220	-0.220	0.000	0.000	0.000	0.000
223	A	224	ASN	0	-0.057	-0.032	24.186	-0.427	-0.427	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.795	0.900	25.725	-13.174	-13.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)