FMO DATABASE

FMODB ID: YZ9Z2

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	OptH
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	-1607228.373946
FMO2-HF: Nuclear repulsion	1535009.893415
FMO2-HF: Total energy	-72218.480531
FMO2-MP2: Total energy	-72429.305473

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.
-10.619	-4.044	1.745	-3.613	-4.706	-0.017

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 : 0.033 / q_NPA : 0.026

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	0.055	0.026	3.806	-2.286	-0.092	-0.019	-1.040	-1.134	0.006
4	B	4	PHE	0	-0.026	-0.022	6.191	0.235	0.235	0.000	0.000	0.000	0.000
5	B	5	GLY	0	0.038	0.031	9.473	0.031	0.031	0.000	0.000	0.000	0.000
6	B	6	TYR	0	-0.046	-0.011	12.732	-0.006	-0.006	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.003	0.005	16.094	0.005	0.005	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.970	0.998	19.672	-0.008	-0.008	0.000	0.000	0.000	0.000
9	B	9	VAL	0	-0.039	-0.021	22.923	0.000	0.000	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.008	-0.003	26.605	-0.003	-0.003	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.050	0.008	29.944	0.001	0.001	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.013	-0.007	30.563	0.004	0.004	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.089	0.034	26.036	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.065	0.033	27.454	0.005	0.005	0.000	0.000	0.000	0.000
15	B	15	SER	0	-0.044	-0.030	26.941	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	LEU	0	0.022	0.003	22.783	0.001	0.001	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.814	-0.913	22.702	0.062	0.062	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.067	-0.028	22.939	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.044	-0.029	19.852	0.004	0.004	0.000	0.000	0.000	0.000
20	B	20	ILE	0	0.042	0.028	18.457	0.007	0.007	0.000	0.000	0.000	0.000
21	B	21	ARG	1	0.927	0.960	18.092	-0.058	-0.058	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.032	0.017	18.616	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.035	-0.017	13.781	0.008	0.008	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.894	0.941	13.681	-0.105	-0.105	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.907	-0.941	15.243	0.098	0.098	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.053	-0.015	12.272	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	GLY	0	-0.010	0.007	10.921	0.012	0.012	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.025	0.000	9.573	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.927	0.954	8.844	-0.518	-0.518	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.050	0.002	12.791	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.005	0.000	13.299	-0.017	-0.017	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.847	0.940	6.663	-0.576	-0.576	0.000	0.000	0.000	0.000
33	B	33	ILE	0	0.009	0.013	12.517	-0.030	-0.030	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.020	0.021	12.425	0.007	0.007	0.000	0.000	0.000	0.000
35	B	35	THR	0	-0.032	-0.033	17.244	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.776	-0.881	20.623	0.017	0.017	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.920	0.952	23.513	-0.032	-0.032	0.000	0.000	0.000	0.000
38	B	38	ALA	0	0.025	0.026	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	39	SER	0	0.041	-0.004	30.310	0.002	0.002	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.002	0.003	33.100	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	41	SER	0	-0.047	-0.028	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.080	-0.042	30.280	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	43	THR	0	0.004	0.004	30.147	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.878	-0.919	27.186	0.012	0.012	0.000	0.000	0.000	0.000
45	B	45	ARG	1	0.887	0.943	23.029	0.024	0.024	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.863	-0.932	21.862	0.021	0.021	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.012	0.006	19.714	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.030	-0.025	17.027	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	49	ASP	-1	-0.855	-0.939	17.423	-0.037	-0.037	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.028	-0.025	16.692	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.073	-0.024	11.479	0.006	0.006	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.856	0.923	12.754	0.029	0.029	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.044	-0.008	13.869	-0.030	-0.030	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.862	0.932	10.544	-0.166	-0.166	0.000	0.000	0.000	0.000
55	B	55	VAL	0	-0.052	-0.008	8.299	0.011	0.011	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.916	-0.948	6.119	-0.051	-0.051	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.922	-0.961	6.602	-1.053	-1.053	0.000	0.000	0.000	0.000
58	B	58	GLY	0	-0.030	-0.009	4.176	-0.841	-0.642	0.000	-0.049	-0.151	0.000
59	B	59	ASP	-1	-0.902	-0.956	3.164	-4.065	-0.506	1.611	-2.376	-2.794	-0.023
60	B	60	VAL	0	0.012	-0.001	3.597	-0.428	0.236	0.154	-0.145	-0.672	0.000
61	B	61	ILE	0	-0.053	-0.033	6.313	-0.194	-0.235	-0.001	-0.003	0.045	0.000
62	B	62	LEU	0	-0.010	-0.007	9.126	0.030	0.030	0.000	0.000	0.000	0.000
63	B	63	VAL	0	0.006	-0.001	11.633	-0.028	-0.028	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.932	0.992	15.409	-0.038	-0.038	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.966	0.982	18.169	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	66	LEU	0	0.072	0.029	18.725	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.926	-0.958	20.851	0.011	0.011	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.845	0.927	20.635	-0.025	-0.025	0.000	0.000	0.000	0.000
69	B	69	LEU	0	0.022	0.025	17.203	0.003	0.003	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.018	0.004	20.492	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	71	ARG	1	0.835	0.913	23.243	0.026	0.026	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.838	-0.917	26.319	-0.027	-0.027	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.038	-0.001	25.609	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.028	0.016	24.965	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.864	-0.939	23.702	-0.042	-0.042	0.000	0.000	0.000	0.000
76	B	76	MET	0	-0.005	0.007	20.588	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.005	-0.016	20.210	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.028	-0.007	20.500	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.013	-0.005	17.969	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.000	-0.002	15.298	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.904	0.956	15.628	0.083	0.083	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.920	-0.951	16.777	-0.129	-0.129	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.033	-0.029	12.012	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.844	-0.930	12.076	-0.365	-0.365	0.000	0.000	0.000	0.000
85	B	85	ALA	0	-0.071	-0.028	12.884	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	GLN	0	-0.067	-0.033	11.652	-0.033	-0.033	0.000	0.000	0.000	0.000
87	B	87	GLY	0	0.063	0.033	9.312	-0.110	-0.110	0.000	0.000	0.000	0.000
88	B	88	VAL	0	-0.085	-0.028	7.727	-0.132	-0.132	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.047	0.032	6.996	0.055	0.055	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.064	-0.039	8.866	0.102	0.102	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.898	0.930	6.605	-0.782	-0.782	0.000	0.000	0.000	0.000
92	B	92	PHE	0	-0.011	-0.018	11.662	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.005	-0.023	13.848	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.891	-0.961	15.977	0.047	0.047	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.920	-0.971	19.054	0.018	0.018	0.000	0.000	0.000	0.000
96	B	96	GLY	0	-0.005	0.018	16.734	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.037	-0.016	15.921	-0.013	-0.013	0.000	0.000	0.000	0.000
98	B	98	SER	0	-0.018	-0.019	10.733	0.059	0.059	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.005	-0.003	11.306	-0.044	-0.044	0.000	0.000	0.000	0.000
100	B	100	ASP	-1	-0.776	-0.888	6.796	0.490	0.490	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.049	-0.030	7.974	0.076	0.076	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.914	-0.950	9.417	-0.210	-0.210	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.036	-0.015	13.140	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.068	0.037	11.996	0.011	0.011	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.083	0.034	12.972	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	106	MET	0	0.001	0.013	15.507	0.019	0.019	0.000	0.000	0.000	0.000
107	B	107	VAL	0	0.014	0.010	15.645	0.014	0.014	0.000	0.000	0.000	0.000
108	B	108	VAL	0	0.079	0.050	14.671	0.022	0.022	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.040	0.009	17.758	0.009	0.009	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.001	0.000	20.567	0.010	0.010	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.031	0.012	18.994	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.062	-0.092	20.803	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	ALA	0	-0.059	-0.024	23.330	0.005	0.005	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.006	0.003	25.554	0.006	0.006	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.047	0.026	25.576	0.004	0.004	0.000	0.000	0.000	0.000
116	B	116	GLN	0	-0.084	-0.061	27.366	0.006	0.006	0.000	0.000	0.000	0.000
117	B	117	ALA	0	-0.006	0.003	29.206	0.003	0.003	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.920	-0.965	29.658	-0.036	-0.036	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.987	0.995	26.979	0.067	0.067	0.000	0.000	0.000	0.000
120	B	120	ARG	1	0.894	0.945	32.140	0.059	0.059	0.000	0.000	0.000	0.000
121	B	121	ARG	1	1.016	0.999	32.455	0.038	0.038	0.000	0.000	0.000	0.000
122	B	122	ILE	0	0.010	0.019	35.753	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.091	-0.042	35.875	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.884	-0.917	39.394	-0.033	-0.033	0.000	0.000	0.000	0.000
125	B	125	ARG	1	1.053	1.012	41.166	0.024	0.024	0.000	0.000	0.000	0.000
126	B	126	THR	0	-0.026	-0.005	41.711	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.085	-0.076	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	128	GLU	-1	-0.889	-0.927	42.079	-0.032	-0.032	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.060	0.034	44.821	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ARG	1	0.867	0.937	38.987	0.046	0.046	0.000	0.000	0.000	0.000
131	B	131	GLN	0	-0.016	-0.020	41.815	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.873	-0.926	45.968	-0.026	-0.026	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.041	-0.021	48.025	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	LYS	1	0.921	0.939	42.810	0.044	0.044	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.020	0.007	48.326	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.936	0.970	50.937	0.026	0.026	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.038	0.039	51.839	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	ILE	0	-0.075	-0.031	49.569	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.950	0.971	49.331	0.028	0.028	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.029	0.016	43.949	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.001	0.000	42.907	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.966	0.980	42.446	0.045	0.045	0.000	0.000	0.000	0.000
143	B	143	ARG	1	1.003	1.002	45.102	0.031	0.031	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.948	0.962	48.527	0.035	0.035	0.000	0.000	0.000	0.000
145	B	145	THR	0	0.047	0.017	49.306	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	VAL	0	-0.023	0.005	49.567	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.820	-0.919	52.325	-0.027	-0.027	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.864	0.921	48.914	0.037	0.037	0.000	0.000	0.000	0.000
149	B	149	ASN	0	0.067	0.042	55.353	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.027	0.026	57.465	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	VAL	0	-0.011	-0.008	52.578	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	LEU	0	0.021	0.001	54.752	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	0.002	0.009	57.588	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.048	-0.036	57.611	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	HIS	0	0.051	0.022	55.421	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLN	0	-0.010	0.016	58.036	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.883	0.937	61.138	0.024	0.024	0.000	0.000	0.000	0.000
158	B	158	GLY	0	0.018	0.024	60.020	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.072	-0.028	57.212	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.062	0.032	55.362	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ALA	0	0.028	-0.004	50.157	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	THR	0	-0.038	-0.043	49.102	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.889	-0.926	51.310	-0.027	-0.027	0.000	0.000	0.000	0.000
164	B	164	ILE	0	0.018	0.005	53.487	0.001	0.001	0.000	0.000	0.000	0.000
165	B	165	ALA	0	-0.067	-0.035	49.181	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	HIS	0	0.019	0.006	51.241	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	GLN	0	-0.025	0.004	52.800	0.001	0.001	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.048	-0.036	53.264	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	SER	0	-0.011	0.012	51.106	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	ILE	0	-0.049	-0.009	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	ALA	0	0.046	0.016	43.905	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	ARG	1	1.037	0.999	43.309	0.049	0.049	0.000	0.000	0.000	0.000
173	B	173	SER	0	-0.022	-0.017	41.471	0.002	0.002	0.000	0.000	0.000	0.000
174	B	174	THR	0	0.009	0.000	44.327	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	VAL	0	0.041	0.023	46.120	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	TYR	0	0.005	-0.010	45.985	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	LYS	1	0.998	1.008	41.056	0.055	0.055	0.000	0.000	0.000	0.000
178	B	178	ILE	0	-0.035	-0.016	46.414	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.009	-0.008	49.816	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	GLU	-1	-0.995	-0.991	44.951	-0.050	-0.050	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.893	-0.956	47.198	-0.044	-0.044	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.940	-0.986	49.797	-0.033	-0.033	0.000	0.000	0.000	0.000
183	B	183	ARG	1	0.898	0.969	48.759	0.042	0.042	0.000	0.000	0.000	0.000
184	B	184	ALA	0	-0.040	-0.015	49.576	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.032	0.001	51.622	0.001	0.001	0.000	0.000	0.000	0.000

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