FMO DATABASE

FMODB ID: K2GY3

Calculation Name: 2ZYZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZYZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZVI1

Base Structure: X-ray

Registration Date: 2023-09-27

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945711.93338
FMO2-HF: Nuclear repulsion	1873992.921413
FMO2-HF: Total energy	-71719.011967
FMO2-MP2: Total energy	-71930.38219

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.
-8.868	-0.786	11.428	-5.447	-14.062	-0.042

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 : -0.032 / q_NPA : -0.017

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	GLY	0	-0.014	0.000	3.760	-1.446	0.588	-0.049	-0.966	-1.018	-0.002
4	B	4	TYR	0	0.009	0.005	6.907	-0.036	-0.036	0.000	0.000	0.000	0.000
5	B	5	LEU	0	-0.016	-0.007	10.408	-0.060	-0.060	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.905	0.959	13.277	-0.362	-0.362	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.014	0.013	16.351	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.031	-0.027	18.085	-0.005	-0.005	0.000	0.000	0.000	0.000
9	B	9	ALA	0	-0.034	-0.014	15.213	-0.022	-0.022	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.031	0.023	8.961	0.021	0.021	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.023	-0.012	11.301	-0.042	-0.042	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.002	-0.002	5.868	0.062	0.062	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.866	-0.950	8.313	0.563	0.563	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.862	-0.914	4.483	3.170	3.350	-0.001	-0.009	-0.170	0.000
15	B	15	VAL	0	0.051	-0.001	7.183	-0.177	-0.177	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.914	-0.956	7.535	0.069	0.069	0.000	0.000	0.000	0.000
17	B	17	PHE	0	-0.061	-0.022	2.816	-3.280	-1.446	2.882	-1.345	-3.371	-0.011
18	B	18	ALA	0	0.000	-0.005	5.481	-0.527	-0.527	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.887	0.940	7.965	-0.302	-0.302	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.953	0.974	3.993	0.745	0.888	-0.001	-0.008	-0.134	0.000
21	B	21	LEU	0	0.039	0.024	5.145	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	TYR	0	-0.082	-0.046	8.526	0.047	0.047	0.000	0.000	0.000	0.000
23	B	23	LYS	1	0.872	0.945	11.535	0.266	0.266	0.000	0.000	0.000	0.000
24	B	24	GLU	-1	-0.967	-0.976	8.252	-1.043	-1.043	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.065	0.020	10.743	-0.082	-0.082	0.000	0.000	0.000	0.000
26	B	26	PHE	0	-0.004	-0.001	13.221	0.051	0.051	0.000	0.000	0.000	0.000
27	B	27	TYR	0	-0.038	-0.010	10.201	0.022	0.022	0.000	0.000	0.000	0.000
28	B	28	GLY	0	0.036	0.018	12.075	0.010	0.010	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.863	0.917	13.316	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	30	PHE	0	0.061	0.040	11.975	0.006	0.006	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.019	0.000	15.631	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	32	GLY	0	0.005	0.004	18.073	0.017	0.017	0.000	0.000	0.000	0.000
33	B	33	TYR	0	-0.002	-0.017	18.703	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.948	-1.001	20.626	-0.015	-0.015	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.918	0.957	21.740	0.025	0.025	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.054	0.057	17.235	0.001	0.001	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.991	1.024	19.713	0.033	0.033	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.977	0.970	16.416	0.229	0.229	0.000	0.000	0.000	0.000
39	B	39	ASP	-1	-0.966	-0.987	17.696	-0.094	-0.094	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.864	-0.946	20.081	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.001	0.011	13.639	0.018	0.018	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.891	-0.975	14.097	-0.045	-0.045	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.930	0.978	16.588	0.015	0.015	0.000	0.000	0.000	0.000
44	B	44	ILE	0	-0.023	0.012	15.616	0.012	0.012	0.000	0.000	0.000	0.000
45	B	45	ASN	0	0.000	-0.011	14.750	0.025	0.025	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.018	0.001	14.361	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	47	PRO	0	0.048	0.027	12.032	0.012	0.012	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.038	-0.007	9.040	-0.072	-0.072	0.000	0.000	0.000	0.000
49	B	49	ILE	0	-0.027	-0.015	11.204	0.022	0.022	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.009	0.000	7.978	-0.047	-0.047	0.000	0.000	0.000	0.000
51	B	51	GLY	0	0.010	-0.002	12.535	0.038	0.038	0.000	0.000	0.000	0.000
52	B	52	LEU	0	0.058	0.014	13.527	-0.031	-0.031	0.000	0.000	0.000	0.000
53	B	53	TYR	0	0.012	0.003	14.006	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.811	-0.902	11.696	-0.208	-0.208	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.014	0.002	9.230	-0.062	-0.062	0.000	0.000	0.000	0.000
56	B	56	LEU	0	0.033	0.024	9.322	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	TYR	0	-0.017	-0.018	11.205	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.037	-0.032	6.193	-0.037	-0.037	0.000	0.000	0.000	0.000
59	B	59	ALA	0	0.006	0.009	6.723	0.093	0.093	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.862	-0.900	7.713	0.007	0.007	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.848	0.925	7.646	0.334	0.334	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.047	0.069	5.078	-0.225	-0.225	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.815	0.882	2.352	-2.111	-0.182	1.774	-1.262	-2.441	-0.011
64	B	64	LEU	0	-0.015	-0.021	2.378	-4.070	-2.974	3.770	-1.286	-3.580	-0.017
65	B	65	LYS	1	0.962	0.992	2.002	-1.132	-0.275	3.054	-0.551	-3.360	-0.001
66	B	66	VAL	0	0.002	0.007	4.546	-0.522	-0.513	-0.001	-0.020	0.012	0.000
67	B	67	MET	0	-0.001	0.007	7.339	0.087	0.087	0.000	0.000	0.000	0.000
68	B	68	GLY	0	0.010	-0.013	9.739	-0.025	-0.025	0.000	0.000	0.000	0.000
69	B	69	GLU	-1	-0.937	-0.992	13.487	0.221	0.221	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.865	-0.929	16.152	0.239	0.239	0.000	0.000	0.000	0.000
71	B	71	GLY	0	-0.044	-0.017	13.163	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ARG	1	0.901	0.986	13.023	-0.167	-0.167	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.898	-0.979	7.815	0.772	0.772	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.075	-0.035	10.100	-0.040	-0.040	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.011	0.012	10.652	0.016	0.016	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.018	-0.014	10.170	-0.041	-0.041	0.000	0.000	0.000	0.000
77	B	77	GLU	-1	-0.876	-0.960	12.695	-0.016	-0.016	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.890	-0.931	14.781	0.145	0.145	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.040	-0.021	10.702	-0.015	-0.015	0.000	0.000	0.000	0.000
80	B	80	ALA	0	0.017	-0.002	15.300	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	81	ALA	0	-0.043	-0.009	17.875	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	82	LEU	0	0.014	0.014	17.051	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.013	-0.015	18.941	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	ARG	1	0.845	0.894	20.304	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.962	-0.968	23.064	0.048	0.048	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.918	0.953	22.056	-0.054	-0.054	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.082	-0.025	19.580	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	88	ARG	1	0.991	0.988	24.726	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	ASN	0	-0.019	-0.022	26.433	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	90	PHE	0	0.025	0.044	17.062	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.760	-0.866	21.885	-0.028	-0.028	0.000	0.000	0.000	0.000
92	B	92	GLU	-1	-0.888	-0.957	22.706	-0.040	-0.040	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.005	-0.001	21.522	-0.009	-0.009	0.000	0.000	0.000	0.000
94	B	94	TYR	0	-0.039	-0.071	14.497	-0.021	-0.021	0.000	0.000	0.000	0.000
95	B	95	LYS	1	0.949	0.985	19.369	0.048	0.048	0.000	0.000	0.000	0.000
96	B	96	ILE	0	0.010	0.005	21.412	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.011	-0.010	14.219	-0.023	-0.023	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.900	0.933	15.258	0.162	0.162	0.000	0.000	0.000	0.000
99	B	99	TYR	0	-0.010	0.005	17.781	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	100	PHE	0	0.023	0.003	20.501	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.839	0.919	14.265	0.282	0.282	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.820	-0.895	15.292	-0.272	-0.272	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.057	-0.023	16.837	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.003	0.013	17.074	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.027	0.000	18.141	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.025	-0.015	17.278	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.003	0.009	17.569	0.026	0.026	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.824	0.917	15.680	0.161	0.161	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.045	0.017	19.836	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	GLY	0	0.073	0.031	21.812	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.021	0.019	24.951	0.004	0.004	0.000	0.000	0.000	0.000
112	B	112	LYS	1	0.935	0.967	26.063	0.041	0.041	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.033	-0.024	26.057	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	GLY	0	-0.002	0.014	29.973	0.001	0.001	0.000	0.000	0.000	0.000
115	B	115	ALA	0	-0.050	-0.033	28.530	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	LEU	0	0.002	0.020	24.303	0.003	0.003	0.000	0.000	0.000	0.000
117	B	117	PHE	0	-0.015	-0.020	20.539	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.033	-0.013	23.217	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.009	0.000	22.312	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.040	0.004	21.734	0.015	0.015	0.000	0.000	0.000	0.000
121	B	121	GLU	-1	-0.883	-0.952	21.979	-0.130	-0.130	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.945	0.981	21.671	0.102	0.102	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.060	0.008	20.818	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	124	PRO	0	-0.059	-0.038	20.291	0.012	0.012	0.000	0.000	0.000	0.000
125	B	125	GLY	0	-0.004	0.030	23.041	0.008	0.008	0.000	0.000	0.000	0.000
126	B	126	ILE	0	-0.013	-0.015	23.161	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASP	-1	-0.951	-1.002	24.940	-0.077	-0.077	0.000	0.000	0.000	0.000
128	B	128	HIS	0	-0.021	-0.007	27.006	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.027	0.018	26.962	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	130	PRO	0	-0.052	-0.017	26.536	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	131	MET	0	0.016	0.013	26.917	0.008	0.008	0.000	0.000	0.000	0.000
132	B	132	VAL	0	-0.010	-0.017	27.289	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	133	VAL	0	-0.008	-0.004	25.878	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	VAL	0	0.011	-0.001	28.124	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	PHE	0	0.009	0.003	27.879	-0.004	-0.004	0.000	0.000	0.000	0.000
136	B	136	LEU	0	-0.016	-0.003	29.867	0.004	0.004	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.887	-0.946	31.234	-0.027	-0.027	0.000	0.000	0.000	0.000
138	B	138	PRO	0	0.002	-0.020	30.698	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASP	-1	-0.866	-0.916	33.757	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	140	LYS	1	0.913	0.983	36.328	0.023	0.023	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.017	0.008	38.101	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ILE	0	-0.003	-0.010	38.009	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	SER	0	-0.028	-0.018	40.754	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	ALA	0	0.078	0.020	42.656	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	145	THR	0	-0.009	-0.014	42.501	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.814	-0.898	38.445	-0.025	-0.025	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.012	0.016	38.766	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	148	THR	0	-0.019	-0.011	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.899	0.949	36.767	0.024	0.024	0.000	0.000	0.000	0.000
150	B	150	GLY	0	0.045	0.015	35.848	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	GLY	0	-0.006	-0.004	36.375	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.883	0.931	38.664	0.020	0.020	0.000	0.000	0.000	0.000
153	B	153	LEU	0	-0.004	-0.002	32.845	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	SER	0	-0.035	0.003	33.927	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	HIS	0	0.004	-0.005	32.535	0.003	0.003	0.000	0.000	0.000	0.000
156	B	156	SER	0	0.020	0.023	34.922	0.001	0.001	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.052	0.021	36.866	0.002	0.002	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.919	0.938	38.023	0.052	0.052	0.000	0.000	0.000	0.000
159	B	159	LYS	1	0.920	0.974	38.455	0.029	0.029	0.000	0.000	0.000	0.000
160	B	160	THR	0	0.036	0.014	34.743	0.001	0.001	0.000	0.000	0.000	0.000
161	B	161	TRP	0	-0.013	0.012	32.937	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.023	0.006	29.269	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	LEU	0	-0.033	0.009	31.229	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.018	-0.005	27.363	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	165	THR	0	-0.008	-0.008	29.435	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	VAL	0	-0.004	-0.003	26.190	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.007	0.016	29.365	0.005	0.005	0.000	0.000	0.000	0.000
168	B	168	ARG	1	0.881	0.930	31.563	0.022	0.022	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.029	-0.009	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	THR	0	0.048	0.007	31.687	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.012	0.009	28.180	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.939	-0.971	27.315	-0.072	-0.072	0.000	0.000	0.000	0.000
173	B	173	VAL	0	-0.044	-0.025	24.145	0.004	0.004	0.000	0.000	0.000	0.000
174	B	174	VAL	0	0.042	0.032	27.497	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.042	-0.028	26.203	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.001	0.004	30.573	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.022	0.017	33.570	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	PHE	0	0.014	0.006	34.808	0.004	0.004	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.043	-0.012	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	180	TRP	0	-0.078	-0.027	39.794	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.047	0.018	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.892	0.948	46.017	0.034	0.034	0.000	0.000	0.000	0.000
183	B	183	LEU	0	0.074	0.053	48.385	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)