FMO DATABASE

FMODB ID: ZYK1N

Calculation Name: 3HMX-B-Xray372

Preferred Name: Interleukin-12

Target Type: PROTEIN COMPLEX

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 3HMX

Chain ID: B

ChEMBL ID: CHEMBL2364153

UniProt ID: P29459

Base Structure: X-ray

Registration Date: 2023-06-19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2070447.973693
FMO2-HF: Nuclear repulsion	1992245.94987
FMO2-HF: Total energy	-78202.023823
FMO2-MP2: Total energy	-78418.75889

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:12:MET)

Summations of interaction energy for fragment #1(B:12: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.
-6.253	-2.31	3.617	-2.884	-4.673	-0.026

Interaction energy analysis for fragmet #1(B:12:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.013

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	14	PRO	0	0.035	0.009	3.868	1.463	2.911	-0.014	-0.621	-0.812	0.001
4	B	15	CYS	0	-0.042	-0.019	6.830	0.372	0.372	0.000	0.000	0.000	0.000
5	B	16	LEU	0	0.009	0.010	3.875	-0.130	0.065	0.000	-0.025	-0.169	0.000
6	B	17	HIS	0	-0.033	0.010	6.773	0.060	0.060	0.000	0.000	0.000	0.000
7	B	18	HIS	0	0.070	0.033	8.121	-0.102	-0.102	0.000	0.000	0.000	0.000
8	B	19	SER	0	-0.025	-0.026	9.722	-0.104	-0.104	0.000	0.000	0.000	0.000
9	B	20	GLN	0	-0.004	-0.016	6.750	-0.174	-0.174	0.000	0.000	0.000	0.000
10	B	21	ASN	0	-0.014	-0.005	11.439	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	22	LEU	0	0.039	0.032	13.762	-0.047	-0.047	0.000	0.000	0.000	0.000
12	B	23	LEU	0	0.014	0.013	14.299	-0.022	-0.022	0.000	0.000	0.000	0.000
13	B	24	ARG	1	0.882	0.946	12.154	-0.547	-0.547	0.000	0.000	0.000	0.000
14	B	25	ALA	0	0.012	0.004	17.119	-0.025	-0.025	0.000	0.000	0.000	0.000
15	B	26	VAL	0	0.034	0.009	19.334	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.021	-0.024	19.253	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	28	ASN	0	-0.020	-0.012	20.718	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	29	MET	0	-0.001	0.040	23.059	0.000	0.000	0.000	0.000	0.000	0.000
19	B	30	LEU	0	0.019	0.006	24.888	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	31	GLN	0	0.023	-0.002	25.169	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.836	0.916	25.250	-0.124	-0.124	0.000	0.000	0.000	0.000
22	B	33	ALA	0	0.050	0.044	29.459	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.960	0.964	29.402	-0.065	-0.065	0.000	0.000	0.000	0.000
24	B	35	GLN	0	-0.104	-0.048	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	36	THR	0	-0.037	-0.034	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	37	LEU	0	-0.077	-0.033	34.190	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	38	GLU	-1	-0.883	-0.940	36.980	0.042	0.042	0.000	0.000	0.000	0.000
28	B	39	PHE	0	-0.008	-0.006	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	40	TYR	0	-0.014	-0.028	37.967	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	41	PRO	0	0.081	0.050	38.261	0.003	0.003	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.070	-0.022	30.521	0.003	0.003	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.065	-0.046	33.775	0.006	0.006	0.000	0.000	0.000	0.000
33	B	44	SER	0	-0.050	-0.026	32.058	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.885	-0.954	29.037	0.031	0.031	0.000	0.000	0.000	0.000
35	B	46	GLU	-1	-0.949	-0.960	32.959	0.011	0.011	0.000	0.000	0.000	0.000
36	B	47	ILE	0	-0.089	-0.057	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	48	ASP	-1	-0.915	-0.953	35.741	0.008	0.008	0.000	0.000	0.000	0.000
38	B	49	HIS	0	-0.008	-0.010	31.409	0.006	0.006	0.000	0.000	0.000	0.000
39	B	50	GLU	-1	-0.890	-0.932	31.777	-0.027	-0.027	0.000	0.000	0.000	0.000
40	B	51	ASP	-1	-0.817	-0.883	26.672	-0.040	-0.040	0.000	0.000	0.000	0.000
41	B	52	ILE	0	-0.009	-0.013	28.055	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.014	-0.021	26.011	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	54	LYS	1	0.819	0.909	29.174	0.044	0.044	0.000	0.000	0.000	0.000
44	B	55	ASP	-1	-0.820	-0.898	30.804	-0.063	-0.063	0.000	0.000	0.000	0.000
45	B	56	LYS	1	0.863	0.941	30.025	0.057	0.057	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.026	0.009	24.712	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	58	SER	0	0.050	0.040	24.707	0.007	0.007	0.000	0.000	0.000	0.000
48	B	59	THR	0	-0.049	-0.042	21.500	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	60	VAL	0	-0.014	-0.031	22.130	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	61	GLU	-1	-0.936	-0.962	24.414	-0.132	-0.132	0.000	0.000	0.000	0.000
51	B	62	ALA	0	0.031	0.009	22.290	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	63	CYS	0	-0.073	0.010	17.509	-0.017	-0.017	0.000	0.000	0.000	0.000
53	B	64	LEU	0	0.013	0.017	17.543	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	65	PRO	0	0.022	-0.002	15.355	-0.026	-0.026	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.055	0.022	15.105	0.026	0.026	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-0.875	-0.906	14.708	-0.242	-0.242	0.000	0.000	0.000	0.000
57	B	68	LEU	0	-0.032	-0.009	18.665	0.026	0.026	0.000	0.000	0.000	0.000
58	B	69	THR	0	-0.004	0.006	19.936	0.028	0.028	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.900	0.945	21.669	0.113	0.113	0.000	0.000	0.000	0.000
60	B	71	ASN	0	-0.049	-0.046	23.115	0.007	0.007	0.000	0.000	0.000	0.000
61	B	72	GLU	-1	-0.777	-0.866	23.392	-0.208	-0.208	0.000	0.000	0.000	0.000
62	B	73	SER	0	-0.042	-0.034	26.414	0.008	0.008	0.000	0.000	0.000	0.000
63	B	74	CYS	0	-0.065	-0.034	26.841	0.011	0.011	0.000	0.000	0.000	0.000
64	B	75	LEU	0	-0.016	0.003	29.436	0.005	0.005	0.000	0.000	0.000	0.000
65	B	76	ASN	0	-0.010	0.002	24.712	0.012	0.012	0.000	0.000	0.000	0.000
66	B	77	SER	0	-0.011	-0.011	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	78	ARG	1	0.812	0.899	26.996	0.134	0.134	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.806	-0.885	25.523	-0.153	-0.153	0.000	0.000	0.000	0.000
69	B	80	THR	0	0.007	-0.015	24.516	0.007	0.007	0.000	0.000	0.000	0.000
70	B	81	SER	0	0.002	0.011	21.781	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	82	PHE	0	-0.032	-0.022	21.560	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	83	ILE	0	0.013	0.015	14.940	0.011	0.011	0.000	0.000	0.000	0.000
73	B	84	THR	0	0.012	0.006	18.039	0.035	0.035	0.000	0.000	0.000	0.000
74	B	85	ASN	0	-0.029	-0.024	16.561	-0.107	-0.107	0.000	0.000	0.000	0.000
75	B	86	GLY	0	0.014	0.021	15.066	0.055	0.055	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.031	-0.007	13.425	0.042	0.042	0.000	0.000	0.000	0.000
77	B	89	LEU	0	0.050	0.021	8.806	-0.064	-0.064	0.000	0.000	0.000	0.000
78	B	90	ALA	0	0.026	0.020	4.317	-0.446	-0.333	-0.001	-0.025	-0.087	0.000
79	B	91	SER	0	0.002	-0.035	5.678	0.322	0.322	0.000	0.000	0.000	0.000
80	B	92	ARG	1	0.840	0.930	4.135	1.709	1.827	-0.001	-0.006	-0.111	0.000
81	B	93	LYS	1	0.884	0.938	9.637	0.596	0.596	0.000	0.000	0.000	0.000
82	B	94	THR	0	0.049	0.037	9.249	0.046	0.046	0.000	0.000	0.000	0.000
83	B	95	SER	0	-0.030	-0.013	11.970	0.070	0.070	0.000	0.000	0.000	0.000
84	B	96	PHE	0	0.009	0.023	14.571	0.062	0.062	0.000	0.000	0.000	0.000
85	B	97	MET	0	0.070	0.030	16.465	-0.012	-0.012	0.000	0.000	0.000	0.000
86	B	98	MET	0	-0.022	-0.005	14.286	-0.014	-0.014	0.000	0.000	0.000	0.000
87	B	99	ALA	0	0.024	0.019	17.005	0.001	0.001	0.000	0.000	0.000	0.000
88	B	100	LEU	0	0.031	0.018	18.333	0.018	0.018	0.000	0.000	0.000	0.000
89	B	102	LEU	0	0.008	-0.020	13.421	0.020	0.020	0.000	0.000	0.000	0.000
90	B	103	SER	0	-0.005	0.012	17.442	0.041	0.041	0.000	0.000	0.000	0.000
91	B	104	SER	0	-0.023	-0.024	20.889	0.029	0.029	0.000	0.000	0.000	0.000
92	B	105	ILE	0	0.043	-0.005	16.428	0.025	0.025	0.000	0.000	0.000	0.000
93	B	106	TYR	0	-0.052	-0.030	19.095	0.038	0.038	0.000	0.000	0.000	0.000
94	B	107	GLU	-1	-0.734	-0.832	20.583	-0.082	-0.082	0.000	0.000	0.000	0.000
95	B	108	ASP	-1	-0.756	-0.866	21.456	-0.084	-0.084	0.000	0.000	0.000	0.000
96	B	109	LEU	0	-0.056	-0.023	17.647	0.024	0.024	0.000	0.000	0.000	0.000
97	B	110	LYS	1	0.847	0.915	21.835	0.125	0.125	0.000	0.000	0.000	0.000
98	B	111	MET	0	-0.015	-0.009	24.861	0.009	0.009	0.000	0.000	0.000	0.000
99	B	112	TYR	0	-0.024	-0.053	23.979	0.016	0.016	0.000	0.000	0.000	0.000
100	B	113	GLN	0	-0.046	-0.010	23.959	0.005	0.005	0.000	0.000	0.000	0.000
101	B	114	VAL	0	-0.032	-0.018	25.634	0.010	0.010	0.000	0.000	0.000	0.000
102	B	115	GLU	-1	-0.713	-0.817	29.081	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	116	PHE	0	0.023	-0.004	24.748	0.007	0.007	0.000	0.000	0.000	0.000
104	B	117	LYS	1	0.960	0.990	28.849	0.007	0.007	0.000	0.000	0.000	0.000
105	B	118	THR	0	-0.044	-0.029	30.240	0.001	0.001	0.000	0.000	0.000	0.000
106	B	119	MET	0	-0.015	0.001	30.529	0.001	0.001	0.000	0.000	0.000	0.000
107	B	120	ASN	0	0.050	0.015	30.553	0.004	0.004	0.000	0.000	0.000	0.000
108	B	121	ALA	0	-0.014	0.000	32.800	0.002	0.002	0.000	0.000	0.000	0.000
109	B	122	LYS	1	0.847	0.931	35.634	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	123	LEU	0	0.019	-0.008	34.603	0.000	0.000	0.000	0.000	0.000	0.000
111	B	124	LEU	0	-0.058	-0.032	33.283	0.002	0.002	0.000	0.000	0.000	0.000
112	B	125	MET	0	-0.027	-0.005	37.205	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ASP	-1	-0.791	-0.874	39.802	0.028	0.028	0.000	0.000	0.000	0.000
114	B	127	PRO	0	-0.007	-0.010	41.560	0.003	0.003	0.000	0.000	0.000	0.000
115	B	128	LYS	1	0.846	0.933	42.533	-0.034	-0.034	0.000	0.000	0.000	0.000
116	B	129	ARG	1	0.973	0.975	38.470	-0.047	-0.047	0.000	0.000	0.000	0.000
117	B	130	GLN	0	-0.040	-0.004	38.456	0.001	0.001	0.000	0.000	0.000	0.000
118	B	131	ILE	0	0.006	0.002	31.262	0.004	0.004	0.000	0.000	0.000	0.000
119	B	132	PHE	0	0.010	-0.002	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	133	LEU	0	-0.011	-0.007	26.154	0.005	0.005	0.000	0.000	0.000	0.000
121	B	134	ASP	-1	-0.826	-0.929	24.618	0.140	0.140	0.000	0.000	0.000	0.000
122	B	135	GLN	0	0.027	0.008	23.970	0.009	0.009	0.000	0.000	0.000	0.000
123	B	136	ASN	0	0.050	0.029	19.343	0.009	0.009	0.000	0.000	0.000	0.000
124	B	137	MET	0	-0.023	0.002	20.636	0.013	0.013	0.000	0.000	0.000	0.000
125	B	138	LEU	0	-0.054	-0.036	21.447	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	139	ALA	0	-0.007	0.016	20.560	-0.015	-0.015	0.000	0.000	0.000	0.000
127	B	140	VAL	0	0.048	0.013	16.250	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	141	ILE	0	-0.041	-0.018	17.081	-0.013	-0.013	0.000	0.000	0.000	0.000
129	B	142	ASP	-1	-0.841	-0.916	19.168	-0.024	-0.024	0.000	0.000	0.000	0.000
130	B	143	GLU	-1	-0.923	-0.974	15.498	0.233	0.233	0.000	0.000	0.000	0.000
131	B	144	LEU	0	-0.026	-0.019	12.910	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	145	MET	0	-0.012	0.006	15.453	-0.057	-0.057	0.000	0.000	0.000	0.000
133	B	146	GLN	0	-0.037	-0.026	17.232	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	147	ALA	0	-0.022	0.005	12.523	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	148	LEU	0	-0.012	-0.004	13.751	-0.125	-0.125	0.000	0.000	0.000	0.000
136	B	149	ASN	0	-0.049	-0.020	16.055	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	150	PHE	0	0.010	-0.002	17.220	0.019	0.019	0.000	0.000	0.000	0.000
138	B	151	ASN	0	0.006	0.011	21.492	0.028	0.028	0.000	0.000	0.000	0.000
139	B	152	SER	0	-0.031	-0.013	24.945	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	153	GLU	-1	-0.913	-0.950	27.211	-0.065	-0.065	0.000	0.000	0.000	0.000
141	B	154	THR	0	-0.072	-0.068	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	155	VAL	0	-0.013	0.012	31.833	0.006	0.006	0.000	0.000	0.000	0.000
143	B	156	PRO	0	0.034	0.002	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	157	GLN	0	-0.012	-0.011	32.365	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	158	LYS	1	0.776	0.894	33.452	0.015	0.015	0.000	0.000	0.000	0.000
146	B	159	SER	0	-0.011	-0.012	35.593	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	160	SER	0	-0.002	-0.015	38.104	0.001	0.001	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.047	-0.017	36.746	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	162	GLU	-1	-0.843	-0.881	40.794	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	163	GLU	-1	-0.797	-0.910	38.742	0.000	0.000	0.000	0.000	0.000	0.000
151	B	164	PRO	0	-0.062	-0.013	38.355	0.000	0.000	0.000	0.000	0.000	0.000
152	B	165	ASP	-1	-0.759	-0.881	41.690	0.013	0.013	0.000	0.000	0.000	0.000
153	B	166	PHE	0	0.029	0.012	40.537	0.000	0.000	0.000	0.000	0.000	0.000
154	B	167	TYR	0	-0.025	0.003	39.949	0.002	0.002	0.000	0.000	0.000	0.000
155	B	168	LYS	1	0.859	0.890	40.157	0.000	0.000	0.000	0.000	0.000	0.000
156	B	169	THR	0	-0.063	-0.053	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	170	LYS	1	0.826	0.897	35.944	-0.030	-0.030	0.000	0.000	0.000	0.000
158	B	171	ILE	0	0.001	0.010	35.709	0.003	0.003	0.000	0.000	0.000	0.000
159	B	172	LYS	1	0.898	0.946	33.465	0.001	0.001	0.000	0.000	0.000	0.000
160	B	173	LEU	0	0.005	-0.015	30.187	0.000	0.000	0.000	0.000	0.000	0.000
161	B	175	ILE	0	0.037	0.044	30.345	0.003	0.003	0.000	0.000	0.000	0.000
162	B	176	LEU	0	0.029	0.001	28.679	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	177	LEU	0	-0.041	-0.024	25.679	0.001	0.001	0.000	0.000	0.000	0.000
164	B	178	HIS	0	0.038	0.019	25.324	0.008	0.008	0.000	0.000	0.000	0.000
165	B	179	ALA	0	0.036	0.031	25.359	0.000	0.000	0.000	0.000	0.000	0.000
166	B	180	PHE	0	0.006	0.000	20.630	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	181	ARG	1	0.926	0.956	19.675	-0.085	-0.085	0.000	0.000	0.000	0.000
168	B	182	ILE	0	-0.005	-0.003	20.302	0.004	0.004	0.000	0.000	0.000	0.000
169	B	183	ARG	1	0.772	0.857	20.071	0.054	0.054	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.022	0.002	17.061	-0.020	-0.020	0.000	0.000	0.000	0.000
171	B	185	VAL	0	-0.024	-0.010	15.777	0.000	0.000	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.034	-0.017	16.009	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	187	ILE	0	0.022	0.016	13.426	-0.044	-0.044	0.000	0.000	0.000	0.000
174	B	188	ASP	-1	-0.794	-0.870	10.614	0.040	0.040	0.000	0.000	0.000	0.000
175	B	189	ARG	1	0.921	0.960	11.221	-0.039	-0.039	0.000	0.000	0.000	0.000
176	B	190	VAL	0	0.031	0.027	12.750	-0.063	-0.063	0.000	0.000	0.000	0.000
177	B	191	MET	0	-0.016	-0.018	8.564	-0.175	-0.175	0.000	0.000	0.000	0.000
178	B	192	SER	0	-0.003	-0.022	7.314	-0.411	-0.411	0.000	0.000	0.000	0.000
179	B	193	TYR	0	-0.094	-0.072	7.656	-0.148	-0.148	0.000	0.000	0.000	0.000
180	B	194	LEU	0	0.012	-0.007	8.226	-0.057	-0.057	0.000	0.000	0.000	0.000
181	B	195	ASN	0	-0.038	-0.016	2.438	-6.807	-5.625	3.591	-1.831	-2.942	-0.025
182	B	196	ALA	0	0.008	0.014	3.449	-1.177	-0.290	0.042	-0.376	-0.552	-0.002
183	B	197	SER	0	-0.021	-0.002	5.761	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:MET)