FMO DATABASE

FMODB ID: QVMMY

Calculation Name: 1EX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EX6

Chain ID: A

ChEMBL ID:

UniProt ID: P15454

Base Structure: X-ray

Registration Date: 2023-09-23

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1890991.321643
FMO2-HF: Nuclear repulsion	1819733.498202
FMO2-HF: Total energy	-71257.823441
FMO2-MP2: Total energy	-71468.450261

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:1:SER)

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

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.
-38.649	-42.589	34.203	-17.079	-13.186	-0.079

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.020

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	3	PRO	0	0.001	0.011	3.105	-1.024	1.924	0.154	-1.690	-1.413	0.003
4	A	4	ILE	0	-0.002	-0.012	3.550	0.625	0.961	0.006	-0.063	-0.279	0.000
5	A	5	VAL	0	0.000	0.006	6.676	-0.412	-0.412	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.019	-0.009	10.492	0.168	0.168	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.029	0.011	12.386	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.026	0.019	16.047	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.011	19.397	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.002	21.898	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.005	23.436	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.009	-0.002	21.046	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.046	0.022	21.405	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.803	0.919	15.357	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.052	0.024	16.618	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.024	-0.022	18.090	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.005	0.010	15.336	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.054	0.027	11.462	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.917	0.965	14.285	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.790	0.895	16.770	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.023	0.027	8.594	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.007	-0.024	10.636	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.033	-0.004	13.586	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.780	-0.830	14.207	0.160	0.160	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.034	-0.049	10.188	0.042	0.042	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.011	0.007	10.895	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.842	-0.907	10.875	-0.275	-0.275	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.011	0.005	6.623	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.011	-0.002	4.976	-0.517	-0.517	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.051	0.019	7.475	0.163	0.163	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.013	0.013	9.015	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.003	-0.002	11.766	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.004	-0.002	12.665	0.082	0.082	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.008	0.013	15.795	0.018	0.018	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.011	0.010	18.446	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.044	-0.043	21.536	0.018	0.018	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.023	0.026	25.092	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.728	0.846	25.965	0.107	0.107	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.003	-0.006	29.240	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.028	0.023	28.436	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.865	0.927	29.240	0.080	0.080	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.009	-0.005	30.131	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.014	28.919	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.785	-0.846	25.416	-0.118	-0.118	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.018	-0.020	23.243	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.010	0.001	22.663	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.022	0.021	19.420	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.796	0.895	17.969	0.137	0.137	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.821	-0.899	18.153	-0.184	-0.184	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.011	-0.010	20.077	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.024	-0.006	17.403	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.028	-0.024	21.545	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.021	0.018	24.357	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.029	-0.059	27.174	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.024	-0.016	29.502	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.867	-0.950	30.866	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.816	-0.851	27.253	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.056	0.037	24.113	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.929	0.958	26.943	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.112	-0.064	27.968	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.039	0.019	21.663	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.060	-0.018	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.926	0.973	26.092	0.083	0.083	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.080	-0.047	24.384	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.069	-0.030	22.867	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.812	-0.901	19.901	-0.196	-0.196	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.078	-0.050	18.622	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.006	0.013	13.506	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.840	-0.888	17.833	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.034	0.003	20.313	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.004	0.010	23.292	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.025	0.001	26.355	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.007	0.001	24.915	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.003	-0.015	30.664	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.025	0.022	33.651	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.045	-0.025	29.737	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.006	0.003	27.364	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.005	0.009	23.178	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.074	0.044	20.936	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.048	-0.033	15.528	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.071	0.038	16.662	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.074	0.023	13.695	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.007	0.004	12.759	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.016	-0.022	12.878	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.014	0.002	8.922	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.853	0.923	8.424	0.392	0.392	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.026	0.024	8.601	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.015	0.004	6.459	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.040	0.022	3.683	0.715	0.848	-0.001	-0.037	-0.095	0.000
90	A	90	LYS	1	0.813	0.913	5.046	0.840	0.909	-0.001	0.000	-0.068	0.000
91	A	91	SER	0	-0.069	-0.050	7.756	0.333	0.333	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.001	0.015	5.799	0.180	0.180	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.794	0.890	5.067	0.997	0.997	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.023	0.010	2.149	-6.761	-6.896	5.967	-2.223	-3.608	-0.016
95	A	95	CYS	0	-0.047	-0.011	3.205	2.055	2.165	0.035	0.103	-0.248	0.000
96	A	96	ILE	0	-0.008	0.003	5.909	0.375	0.375	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.032	-0.004	8.531	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.849	-0.915	11.541	0.207	0.207	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.015	0.001	14.208	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.790	-0.892	16.673	0.105	0.105	0.000	0.000	0.000	0.000
101	A	101	MET	0	0.019	0.023	18.538	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.043	-0.029	20.317	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.064	0.028	17.942	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.054	-0.033	15.332	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.827	0.917	16.677	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.017	-0.015	18.402	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.006	-0.012	11.942	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.782	0.906	14.005	-0.406	-0.406	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.038	-0.001	16.491	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.004	0.015	15.636	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.065	0.031	14.576	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.866	-0.923	13.251	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.037	-0.042	10.939	-0.193	-0.193	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.043	-0.026	8.591	0.041	0.041	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.031	0.026	7.577	0.314	0.314	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.774	0.902	2.376	-13.251	-10.679	1.011	-1.560	-2.023	0.023
117	A	117	PHE	0	0.005	-0.008	7.709	-0.375	-0.375	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.004	0.010	10.475	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.020	0.016	12.364	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.015	-0.016	14.367	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.062	0.018	17.839	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.027	-0.017	21.461	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.013	-0.010	24.767	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.055	0.033	27.120	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.057	0.019	29.160	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.911	-0.947	30.604	0.067	0.067	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.790	-0.895	28.761	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.032	-0.014	25.678	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.846	0.909	28.939	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.945	0.958	31.879	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.723	0.853	24.546	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.052	-0.019	27.475	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.800	-0.895	30.642	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.013	0.008	33.058	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.767	0.861	27.824	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.021	0.022	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.093	-0.052	31.620	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.765	-0.864	31.014	0.036	0.036	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.049	0.038	34.946	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.855	-0.940	36.815	0.025	0.025	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.769	-0.878	37.494	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.073	-0.031	33.554	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.010	0.001	32.810	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.032	0.013	33.022	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.831	0.914	32.372	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.861	0.934	27.806	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.009	0.003	28.614	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.016	-0.018	30.197	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.009	0.007	27.029	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.002	-0.005	25.450	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.002	-0.002	25.896	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.018	0.011	27.521	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.851	-0.956	20.054	0.166	0.166	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.037	-0.022	22.713	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.048	0.037	24.110	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.049	0.005	19.438	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.034	-0.010	20.000	0.019	0.019	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.913	-0.964	20.843	0.169	0.169	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.127	-0.071	22.124	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.028	0.018	19.593	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.058	-0.013	17.869	0.037	0.037	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.013	-0.030	14.072	0.069	0.069	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.803	-0.902	8.893	1.420	1.420	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.806	0.890	12.213	-0.526	-0.526	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.034	0.024	13.827	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.029	-0.013	13.627	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.034	0.031	17.814	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.028	-0.030	20.589	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.798	-0.894	22.179	0.152	0.152	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.801	-0.907	23.748	0.128	0.128	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.001	0.018	20.297	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.810	-0.911	20.040	0.150	0.150	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.856	0.918	19.724	-0.166	-0.166	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.004	-0.005	18.431	0.035	0.035	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.048	-0.067	14.141	0.051	0.051	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.799	0.884	14.836	-0.286	-0.286	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.835	-0.897	14.621	0.416	0.416	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.017	-0.007	10.989	0.098	0.098	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.835	0.900	10.391	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.817	-0.894	9.794	0.482	0.482	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.026	-0.019	8.042	0.188	0.188	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.018	-0.001	4.990	0.476	0.476	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.039	0.015	4.975	0.986	1.092	-0.001	-0.003	-0.103	0.000
184	A	184	ALA	0	0.000	0.026	6.614	-0.334	-0.334	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.877	-0.899	1.537	-24.130	-34.248	27.034	-11.601	-5.315	-0.089
186	A	186	LYS	1	0.885	0.943	4.455	-0.716	-0.677	-0.001	-0.005	-0.034	0.000

Top

Graph

Overview

Highlights

Manual

Support

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