FMO DATABASE

FMODB ID: 1757Z

Calculation Name: 5CY1-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CY1

Chain ID: B

ChEMBL ID:

UniProt ID: P0ADI2

Base Structure: X-ray

Registration Date: 2023-06-22

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1613668.314216
FMO2-HF: Nuclear repulsion	1541448.022366
FMO2-HF: Total energy	-72220.29185
FMO2-MP2: Total energy	-72431.143934

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-22.799	-16.825	7.785	-5.836	-7.922	-0.063

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.001

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	B	3	ILE	0	0.030	0.019	3.848	-0.935	0.696	-0.009	-0.650	-0.972	0.003
4	B	4	PHE	0	-0.025	-0.011	5.977	-0.104	-0.104	0.000	0.000	0.000	0.000
5	B	5	GLY	0	0.024	0.011	9.082	0.183	0.183	0.000	0.000	0.000	0.000
6	B	6	TYR	0	-0.076	-0.055	12.345	-0.053	-0.053	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.012	0.003	15.623	0.038	0.038	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.914	0.960	19.278	0.028	0.028	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.031	-0.002	22.654	0.013	0.013	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.027	0.015	26.453	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.045	0.008	29.784	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.005	0.005	30.843	0.004	0.004	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.071	0.029	25.942	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.029	0.013	27.545	0.006	0.006	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.037	-0.032	27.437	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.017	0.022	22.150	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.794	-0.889	23.038	0.067	0.067	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.005	-0.006	23.369	0.017	0.017	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.050	-0.045	20.146	0.011	0.011	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.021	0.004	19.002	0.026	0.026	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.844	0.905	18.619	-0.138	-0.138	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.000	0.000	18.964	0.023	0.023	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.003	0.007	13.867	0.042	0.042	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.912	0.964	14.245	-0.087	-0.087	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.839	-0.906	15.416	0.248	0.248	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.032	-0.001	13.249	0.021	0.021	0.000	0.000	0.000	0.000
27	B	27	GLY	0	0.007	0.007	11.232	0.134	0.134	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.052	-0.020	10.490	0.031	0.031	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.973	0.971	8.867	-0.461	-0.461	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.023	-0.011	13.000	-0.035	-0.035	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.015	0.002	13.600	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.848	0.932	6.502	-0.078	-0.078	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.004	0.007	12.064	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.006	0.015	11.857	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.030	-0.037	16.563	0.019	0.019	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.745	-0.826	20.158	-0.098	-0.098	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.886	0.925	23.072	0.009	0.009	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.025	0.026	26.832	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.006	-0.045	29.889	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	GLY	0	-0.008	-0.013	32.846	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	SER	0	-0.044	-0.030	34.076	0.000	0.000	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.086	-0.038	29.645	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	43	THR	0	-0.012	-0.019	29.386	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.826	-0.847	26.484	-0.057	-0.057	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.841	0.890	21.864	0.125	0.125	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.852	-0.920	20.775	-0.087	-0.087	0.000	0.000	0.000	0.000
47	B	47	GLY	0	-0.017	-0.006	18.722	-0.013	-0.013	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.015	-0.025	16.126	-0.025	-0.025	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.835	-0.916	16.188	-0.228	-0.228	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.033	-0.028	16.075	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.057	-0.019	10.430	-0.022	-0.022	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.767	0.832	11.733	0.151	0.151	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.031	-0.007	12.823	-0.073	-0.073	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.857	0.929	10.354	0.239	0.239	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.059	-0.005	7.041	-0.042	-0.042	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.799	-0.876	5.211	-0.204	-0.204	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.923	-0.957	5.310	-2.129	-2.129	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.003	0.003	3.586	-1.177	-0.779	0.011	-0.103	-0.306	0.000
59	B	59	ASP	-1	-0.781	-0.889	2.029	-16.070	-13.055	7.267	-4.868	-5.414	-0.065
60	B	60	VAL	0	-0.017	-0.018	3.422	0.189	1.034	0.517	-0.209	-1.153	-0.001
61	B	61	ILE	0	-0.018	0.001	5.788	0.183	0.183	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.007	-0.007	8.707	0.062	0.062	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.017	0.001	11.482	-0.091	-0.091	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.880	0.961	15.251	-0.091	-0.091	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.874	0.927	18.121	-0.061	-0.061	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.049	0.014	18.027	-0.017	-0.017	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.833	-0.912	20.067	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.773	0.885	20.072	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	69	LEU	0	0.018	0.020	16.310	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.012	0.006	19.634	-0.018	-0.018	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.834	0.904	22.655	0.120	0.120	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.842	-0.928	25.779	-0.083	-0.083	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.042	0.008	24.912	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.029	0.023	23.938	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.794	-0.858	23.660	-0.146	-0.146	0.000	0.000	0.000	0.000
76	B	76	MET	0	0.020	0.011	19.805	-0.013	-0.013	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.033	-0.022	19.324	-0.024	-0.024	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.069	-0.034	19.495	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.014	0.001	17.489	-0.034	-0.034	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.012	-0.006	14.602	-0.048	-0.048	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.900	0.938	14.652	0.201	0.201	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.818	-0.861	16.210	-0.345	-0.345	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.006	0.006	11.456	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.845	-0.931	11.592	-0.719	-0.719	0.000	0.000	0.000	0.000
85	B	85	ALA	0	-0.059	-0.031	12.480	-0.085	-0.085	0.000	0.000	0.000	0.000
86	B	86	GLN	0	-0.092	-0.049	10.680	0.006	0.006	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.076	0.035	9.060	-0.216	-0.216	0.000	0.000	0.000	0.000
88	B	88	VAL	0	-0.075	-0.023	7.039	-0.545	-0.545	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.010	0.012	5.750	0.340	0.340	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.015	-0.012	7.577	0.165	0.165	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.821	0.873	4.794	-1.481	-1.396	-0.001	-0.006	-0.077	0.000
92	B	92	PHE	0	-0.004	-0.012	11.400	0.007	0.007	0.000	0.000	0.000	0.000
93	B	93	ILE	0	0.001	-0.007	14.032	0.008	0.008	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.839	-0.942	16.051	0.139	0.139	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.855	-0.926	18.499	0.042	0.042	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.005	0.017	16.565	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.021	0.005	14.962	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	SER	0	-0.019	-0.028	9.935	0.118	0.118	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.028	-0.023	10.567	-0.064	-0.064	0.000	0.000	0.000	0.000
100	B	100	ASP	-1	-0.741	-0.837	5.720	-0.148	-0.148	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.007	-0.002	7.475	0.201	0.201	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.921	-0.964	9.016	-0.176	-0.176	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.002	0.001	12.813	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.038	0.024	11.329	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.074	0.030	12.300	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	106	MET	0	0.008	0.018	14.873	0.019	0.019	0.000	0.000	0.000	0.000
107	B	107	VAL	0	0.007	0.005	14.924	0.014	0.014	0.000	0.000	0.000	0.000
108	B	108	VAL	0	0.051	0.032	13.990	0.031	0.031	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.040	-0.008	16.977	0.013	0.013	0.000	0.000	0.000	0.000
110	B	110	ILE	0	-0.001	-0.007	20.030	0.014	0.014	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.027	0.008	17.996	0.013	0.013	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.030	-0.035	20.233	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	113	ALA	0	-0.030	-0.007	22.642	0.009	0.009	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.005	0.003	24.693	0.009	0.009	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.050	0.028	24.398	0.007	0.007	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.056	-0.023	26.321	0.014	0.014	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.011	-0.008	28.442	0.007	0.007	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.909	-0.960	27.754	-0.087	-0.087	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.978	0.981	26.152	0.134	0.134	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.872	0.926	32.039	0.097	0.097	0.000	0.000	0.000	0.000
121	B	121	ARG	1	1.017	1.008	31.709	0.068	0.068	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.035	-0.002	34.269	0.004	0.004	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.052	-0.022	35.125	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.875	-0.936	38.178	-0.057	-0.057	0.000	0.000	0.000	0.000
125	B	125	ARG	1	1.035	1.018	40.233	0.050	0.050	0.000	0.000	0.000	0.000
126	B	126	THR	0	-0.016	-0.001	41.050	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.056	-0.053	38.158	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	128	GLU	-1	-0.872	-0.930	41.644	-0.049	-0.049	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.059	0.032	44.399	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.863	0.942	37.917	0.081	0.081	0.000	0.000	0.000	0.000
131	B	131	GLN	0	0.009	-0.005	41.690	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.812	-0.890	45.524	-0.041	-0.041	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.021	-0.018	47.711	0.002	0.002	0.000	0.000	0.000	0.000
134	B	134	LYS	1	0.888	0.937	42.584	0.066	0.066	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.016	0.000	48.169	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.854	0.923	50.655	0.044	0.044	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.024	0.024	51.638	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	ILE	0	-0.061	-0.028	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.949	0.966	48.929	0.046	0.046	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.006	0.004	43.820	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.020	0.013	42.999	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.930	0.969	42.652	0.080	0.080	0.000	0.000	0.000	0.000
143	B	143	ARG	1	0.998	0.993	44.979	0.059	0.059	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.896	0.934	48.432	0.055	0.055	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.004	-0.001	49.063	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	VAL	0	0.022	0.014	49.607	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.794	-0.889	52.607	-0.046	-0.046	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.754	0.832	48.922	0.059	0.059	0.000	0.000	0.000	0.000
149	B	149	ASN	0	0.026	0.010	55.486	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.021	0.024	57.853	0.001	0.001	0.000	0.000	0.000	0.000
151	B	151	VAL	0	-0.008	-0.004	53.130	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	LEU	0	0.002	-0.002	55.875	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	0.003	-0.004	58.172	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.045	-0.028	57.516	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	HIS	0	0.061	0.036	55.829	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLN	0	-0.040	-0.015	58.480	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.912	0.962	61.724	0.040	0.040	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.008	0.014	60.312	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.091	-0.050	57.768	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.058	0.029	55.664	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.007	-0.017	50.509	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	THR	0	-0.014	-0.031	49.116	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.844	-0.901	51.300	-0.045	-0.045	0.000	0.000	0.000	0.000
164	B	164	ILE	0	0.007	-0.009	53.313	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.031	-0.017	48.889	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	HIS	0	-0.005	-0.006	50.913	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	GLN	0	-0.007	0.006	52.276	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.042	-0.028	53.074	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.022	0.008	50.209	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.053	-0.017	47.803	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	171	ALA	0	0.036	0.014	43.694	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	ARG	1	0.994	0.974	44.217	0.073	0.073	0.000	0.000	0.000	0.000
173	B	173	SER	0	0.006	0.006	41.940	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.012	-0.002	44.632	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	VAL	0	0.006	0.016	46.561	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	TYR	0	0.047	0.009	45.917	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.976	0.997	42.405	0.081	0.081	0.000	0.000	0.000	0.000
178	B	178	ILE	0	-0.027	-0.008	47.143	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.021	-0.004	50.584	0.002	0.002	0.000	0.000	0.000	0.000
180	B	180	GLU	-1	-0.860	-0.907	45.387	-0.069	-0.069	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.822	-0.910	47.098	-0.067	-0.067	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.798	-0.875	49.733	-0.052	-0.052	0.000	0.000	0.000	0.000
183	B	183	ARG	1	0.776	0.888	48.471	0.061	0.061	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.018	-0.009	49.692	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.051	-0.017	51.735	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)