FMO DATABASE

FMODB ID: 2298R

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	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	-2062194.352823
FMO2-HF: Nuclear repulsion	1983994.859189
FMO2-HF: Total energy	-78199.493633
FMO2-MP2: Total energy	-78416.421328

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.
-3.77	1.253	0.868	-2.35	-3.541	-0.013

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 : -0.006 / q_NPA : -0.005

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	0.031	0.005	3.812	1.338	3.098	-0.023	-0.774	-0.963	0.001
4	B	15	CYS	0	0.006	0.007	6.871	0.428	0.428	0.000	0.000	0.000	0.000
5	B	16	LEU	0	0.031	0.026	4.542	0.026	0.142	-0.001	-0.006	-0.110	0.000
6	B	17	HIS	0	-0.020	0.014	6.713	0.079	0.079	0.000	0.000	0.000	0.000
7	B	18	HIS	0	0.079	0.030	8.071	-0.073	-0.073	0.000	0.000	0.000	0.000
8	B	19	SER	0	0.016	0.009	10.263	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	20	GLN	0	-0.017	-0.012	7.604	-0.131	-0.131	0.000	0.000	0.000	0.000
10	B	21	ASN	0	-0.005	0.002	11.636	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	22	LEU	0	0.020	0.028	13.829	-0.037	-0.037	0.000	0.000	0.000	0.000
12	B	23	LEU	0	0.013	0.014	14.930	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	24	ARG	1	0.901	0.932	12.051	-0.465	-0.465	0.000	0.000	0.000	0.000
14	B	25	ALA	0	0.018	0.014	17.279	-0.018	-0.018	0.000	0.000	0.000	0.000
15	B	26	VAL	0	0.043	0.013	19.667	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.019	0.006	19.688	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	28	ASN	0	0.024	0.001	20.920	-0.015	-0.015	0.000	0.000	0.000	0.000
18	B	29	MET	0	-0.052	0.009	23.318	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	30	LEU	0	-0.005	-0.010	24.936	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	31	GLN	0	-0.020	-0.021	25.546	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.943	0.990	25.405	-0.114	-0.114	0.000	0.000	0.000	0.000
22	B	33	ALA	0	0.081	0.045	29.618	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.964	0.989	30.090	-0.055	-0.055	0.000	0.000	0.000	0.000
24	B	35	GLN	0	-0.080	-0.059	29.452	0.000	0.000	0.000	0.000	0.000	0.000
25	B	36	THR	0	-0.074	-0.029	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	37	LEU	0	-0.085	-0.036	35.118	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	38	GLU	-1	-0.865	-0.924	37.138	0.040	0.040	0.000	0.000	0.000	0.000
28	B	39	PHE	0	-0.035	-0.006	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	40	TYR	0	-0.033	-0.062	38.614	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	41	PRO	0	0.047	0.033	39.051	0.002	0.002	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.048	-0.017	31.085	0.001	0.001	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.021	-0.025	34.610	0.005	0.005	0.000	0.000	0.000	0.000
33	B	44	SER	0	-0.039	-0.012	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.912	-0.964	29.678	0.033	0.033	0.000	0.000	0.000	0.000
35	B	46	GLU	-1	-0.963	-0.969	33.766	0.015	0.015	0.000	0.000	0.000	0.000
36	B	47	ILE	0	-0.076	-0.059	37.155	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	48	ASP	-1	-0.923	-0.954	35.887	0.011	0.011	0.000	0.000	0.000	0.000
38	B	49	HIS	0	-0.010	-0.010	31.882	0.005	0.005	0.000	0.000	0.000	0.000
39	B	50	GLU	-1	-0.911	-0.939	32.323	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	51	ASP	-1	-0.913	-0.981	27.885	-0.030	-0.030	0.000	0.000	0.000	0.000
41	B	52	ILE	0	-0.036	-0.021	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.051	-0.053	26.462	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	54	LYS	1	0.959	0.988	29.167	0.025	0.025	0.000	0.000	0.000	0.000
44	B	55	ASP	-1	-0.880	-0.924	30.573	-0.050	-0.050	0.000	0.000	0.000	0.000
45	B	56	LYS	1	0.834	0.927	30.661	0.041	0.041	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.049	0.023	24.885	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	58	SER	0	0.012	0.026	25.628	0.007	0.007	0.000	0.000	0.000	0.000
48	B	59	THR	0	-0.027	-0.028	21.905	-0.014	-0.014	0.000	0.000	0.000	0.000
49	B	60	VAL	0	-0.021	-0.017	22.397	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	61	GLU	-1	-0.919	-0.961	24.474	-0.100	-0.100	0.000	0.000	0.000	0.000
51	B	62	ALA	0	0.015	0.008	22.564	0.000	0.000	0.000	0.000	0.000	0.000
52	B	63	CYS	0	-0.047	0.021	17.845	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	64	LEU	0	-0.015	0.002	17.983	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	65	PRO	0	-0.010	-0.012	15.693	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.027	-0.005	15.123	0.011	0.011	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-1.008	-0.990	17.054	-0.050	-0.050	0.000	0.000	0.000	0.000
57	B	68	LEU	0	-0.005	-0.002	18.856	0.015	0.015	0.000	0.000	0.000	0.000
58	B	69	THR	0	0.000	0.023	20.891	0.018	0.018	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.909	0.949	22.285	0.065	0.065	0.000	0.000	0.000	0.000
60	B	71	ASN	0	0.002	-0.023	24.019	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	72	GLU	-1	-0.793	-0.865	23.879	-0.155	-0.155	0.000	0.000	0.000	0.000
62	B	73	SER	0	-0.083	-0.062	26.762	0.006	0.006	0.000	0.000	0.000	0.000
63	B	74	CYS	0	-0.090	-0.052	28.234	0.008	0.008	0.000	0.000	0.000	0.000
64	B	75	LEU	0	0.004	0.011	30.046	0.001	0.001	0.000	0.000	0.000	0.000
65	B	76	ASN	0	0.024	0.023	25.040	0.010	0.010	0.000	0.000	0.000	0.000
66	B	77	SER	0	-0.022	-0.019	28.516	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	78	ARG	1	0.784	0.865	27.702	0.108	0.108	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.781	-0.860	25.994	-0.121	-0.121	0.000	0.000	0.000	0.000
69	B	80	THR	0	-0.002	-0.002	25.676	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	81	SER	0	0.006	0.007	21.970	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	82	PHE	0	-0.029	-0.034	21.627	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	83	ILE	0	0.020	0.024	14.989	0.007	0.007	0.000	0.000	0.000	0.000
73	B	84	THR	0	0.023	0.005	17.838	0.035	0.035	0.000	0.000	0.000	0.000
74	B	85	ASN	0	-0.058	-0.032	16.652	-0.089	-0.089	0.000	0.000	0.000	0.000
75	B	86	GLY	0	0.042	0.035	14.637	0.042	0.042	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.041	0.013	13.528	0.026	0.026	0.000	0.000	0.000	0.000
77	B	89	LEU	0	0.007	-0.006	8.561	0.058	0.058	0.000	0.000	0.000	0.000
78	B	90	ALA	0	0.029	0.042	3.935	-0.554	-0.397	0.001	-0.045	-0.114	0.000
79	B	91	SER	0	0.041	-0.004	5.505	0.319	0.319	0.000	0.000	0.000	0.000
80	B	92	ARG	1	0.887	0.969	4.395	1.041	1.138	-0.001	-0.003	-0.093	0.000
81	B	93	LYS	1	0.935	0.954	9.833	0.420	0.420	0.000	0.000	0.000	0.000
82	B	94	THR	0	0.025	0.012	9.587	0.122	0.122	0.000	0.000	0.000	0.000
83	B	95	SER	0	0.005	0.004	12.374	0.042	0.042	0.000	0.000	0.000	0.000
84	B	96	PHE	0	-0.014	0.001	14.457	0.053	0.053	0.000	0.000	0.000	0.000
85	B	97	MET	0	0.080	0.034	16.359	0.005	0.005	0.000	0.000	0.000	0.000
86	B	98	MET	0	-0.022	0.005	14.587	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	99	ALA	0	0.024	0.026	17.559	0.005	0.005	0.000	0.000	0.000	0.000
88	B	100	LEU	0	0.042	0.022	19.117	0.011	0.011	0.000	0.000	0.000	0.000
89	B	102	LEU	0	0.006	-0.013	13.948	0.010	0.010	0.000	0.000	0.000	0.000
90	B	103	SER	0	-0.017	0.009	17.889	0.027	0.027	0.000	0.000	0.000	0.000
91	B	104	SER	0	0.033	-0.022	21.328	0.017	0.017	0.000	0.000	0.000	0.000
92	B	105	ILE	0	0.040	0.002	16.646	0.019	0.019	0.000	0.000	0.000	0.000
93	B	106	TYR	0	-0.047	-0.016	19.531	0.029	0.029	0.000	0.000	0.000	0.000
94	B	107	GLU	-1	-0.811	-0.927	20.900	-0.075	-0.075	0.000	0.000	0.000	0.000
95	B	108	ASP	-1	-0.793	-0.910	22.090	-0.060	-0.060	0.000	0.000	0.000	0.000
96	B	109	LEU	0	-0.101	-0.061	18.934	0.021	0.021	0.000	0.000	0.000	0.000
97	B	110	LYS	1	0.903	0.948	22.484	0.094	0.094	0.000	0.000	0.000	0.000
98	B	111	MET	0	-0.013	-0.002	25.526	0.008	0.008	0.000	0.000	0.000	0.000
99	B	112	TYR	0	0.040	-0.007	24.500	0.013	0.013	0.000	0.000	0.000	0.000
100	B	113	GLN	0	0.008	0.032	24.307	0.005	0.005	0.000	0.000	0.000	0.000
101	B	114	VAL	0	-0.016	0.016	26.398	0.008	0.008	0.000	0.000	0.000	0.000
102	B	115	GLU	-1	-0.801	-0.880	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	116	PHE	0	0.047	0.012	25.192	0.006	0.006	0.000	0.000	0.000	0.000
104	B	117	LYS	1	0.940	0.986	29.296	0.005	0.005	0.000	0.000	0.000	0.000
105	B	118	THR	0	-0.033	-0.028	30.550	0.001	0.001	0.000	0.000	0.000	0.000
106	B	119	MET	0	-0.025	-0.010	31.090	0.001	0.001	0.000	0.000	0.000	0.000
107	B	120	ASN	0	0.028	0.008	30.845	0.004	0.004	0.000	0.000	0.000	0.000
108	B	121	ALA	0	-0.006	0.005	32.989	0.001	0.001	0.000	0.000	0.000	0.000
109	B	122	LYS	1	0.926	0.963	35.842	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	123	LEU	0	0.010	-0.013	34.424	0.000	0.000	0.000	0.000	0.000	0.000
111	B	124	LEU	0	-0.055	-0.010	34.027	0.002	0.002	0.000	0.000	0.000	0.000
112	B	125	MET	0	-0.035	-0.015	37.550	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ASP	-1	-0.872	-0.953	40.201	0.026	0.026	0.000	0.000	0.000	0.000
114	B	127	PRO	0	0.006	0.005	41.732	0.002	0.002	0.000	0.000	0.000	0.000
115	B	128	LYS	1	0.876	0.959	43.370	-0.030	-0.030	0.000	0.000	0.000	0.000
116	B	129	ARG	1	0.966	0.968	39.099	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	130	GLN	0	-0.052	-0.011	38.524	0.001	0.001	0.000	0.000	0.000	0.000
118	B	131	ILE	0	0.019	0.015	31.605	0.003	0.003	0.000	0.000	0.000	0.000
119	B	132	PHE	0	0.003	-0.010	32.538	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	133	LEU	0	0.001	-0.009	26.684	0.005	0.005	0.000	0.000	0.000	0.000
121	B	134	ASP	-1	-0.885	-0.963	24.671	0.120	0.120	0.000	0.000	0.000	0.000
122	B	135	GLN	0	0.030	0.016	24.675	0.011	0.011	0.000	0.000	0.000	0.000
123	B	136	ASN	0	0.072	0.024	19.642	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	137	MET	0	-0.030	-0.013	20.960	0.011	0.011	0.000	0.000	0.000	0.000
125	B	138	LEU	0	-0.033	-0.022	21.949	-0.011	-0.011	0.000	0.000	0.000	0.000
126	B	139	ALA	0	0.018	0.022	21.108	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	140	VAL	0	0.004	0.013	16.829	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	141	ILE	0	-0.043	-0.024	17.398	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	142	ASP	-1	-0.900	-0.952	19.914	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	143	GLU	-1	-0.975	-0.998	15.780	0.197	0.197	0.000	0.000	0.000	0.000
131	B	144	LEU	0	-0.033	-0.010	13.493	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	145	MET	0	-0.015	-0.016	15.975	-0.052	-0.052	0.000	0.000	0.000	0.000
133	B	146	GLN	0	-0.005	0.007	17.524	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	147	ALA	0	-0.036	-0.007	12.723	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	148	LEU	0	-0.065	-0.043	13.915	-0.105	-0.105	0.000	0.000	0.000	0.000
136	B	149	ASN	0	-0.077	-0.047	16.063	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	150	PHE	0	0.022	0.015	17.133	0.011	0.011	0.000	0.000	0.000	0.000
138	B	151	ASN	0	0.018	0.019	21.290	0.021	0.021	0.000	0.000	0.000	0.000
139	B	152	SER	0	0.011	0.001	25.021	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	153	GLU	-1	-0.893	-0.924	27.265	-0.056	-0.056	0.000	0.000	0.000	0.000
141	B	154	THR	0	-0.076	-0.050	30.025	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	155	VAL	0	0.042	0.032	32.201	0.004	0.004	0.000	0.000	0.000	0.000
143	B	156	PRO	0	0.016	0.051	32.882	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	157	GLN	0	0.022	-0.030	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	158	LYS	1	0.774	0.852	33.783	0.011	0.011	0.000	0.000	0.000	0.000
146	B	159	SER	0	-0.020	-0.011	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	160	SER	0	0.004	0.003	38.551	0.001	0.001	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.023	-0.028	36.906	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	162	GLU	-1	-0.875	-0.916	40.843	0.000	0.000	0.000	0.000	0.000	0.000
150	B	163	GLU	-1	-0.926	-0.970	39.920	0.000	0.000	0.000	0.000	0.000	0.000
151	B	164	PRO	0	-0.012	-0.010	39.178	0.000	0.000	0.000	0.000	0.000	0.000
152	B	165	ASP	-1	-0.812	-0.920	42.499	0.012	0.012	0.000	0.000	0.000	0.000
153	B	166	PHE	0	0.014	-0.001	40.715	0.001	0.001	0.000	0.000	0.000	0.000
154	B	167	TYR	0	-0.028	-0.020	40.495	0.002	0.002	0.000	0.000	0.000	0.000
155	B	168	LYS	1	0.905	0.972	40.793	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	169	THR	0	-0.009	-0.014	36.147	0.000	0.000	0.000	0.000	0.000	0.000
157	B	170	LYS	1	0.873	0.945	36.326	-0.026	-0.026	0.000	0.000	0.000	0.000
158	B	171	ILE	0	0.002	0.023	36.280	0.003	0.003	0.000	0.000	0.000	0.000
159	B	172	LYS	1	0.895	0.950	33.990	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	173	LEU	0	0.024	0.001	30.039	0.000	0.000	0.000	0.000	0.000	0.000
161	B	175	ILE	0	0.050	0.040	30.924	0.002	0.002	0.000	0.000	0.000	0.000
162	B	176	LEU	0	0.026	0.016	28.833	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	177	LEU	0	-0.034	-0.021	26.012	0.001	0.001	0.000	0.000	0.000	0.000
164	B	178	HIS	0	0.033	0.012	25.678	0.005	0.005	0.000	0.000	0.000	0.000
165	B	179	ALA	0	0.035	0.032	25.985	0.000	0.000	0.000	0.000	0.000	0.000
166	B	180	PHE	0	-0.008	-0.008	21.447	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	181	ARG	1	0.944	0.962	19.750	-0.081	-0.081	0.000	0.000	0.000	0.000
168	B	182	ILE	0	0.012	0.013	20.743	0.000	0.000	0.000	0.000	0.000	0.000
169	B	183	ARG	1	0.859	0.931	20.806	0.041	0.041	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.014	-0.012	17.721	-0.015	-0.015	0.000	0.000	0.000	0.000
171	B	185	VAL	0	-0.032	-0.022	16.456	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.032	-0.010	16.224	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	187	ILE	0	0.034	0.018	14.065	-0.033	-0.033	0.000	0.000	0.000	0.000
174	B	188	ASP	-1	-0.850	-0.938	11.232	0.046	0.046	0.000	0.000	0.000	0.000
175	B	189	ARG	1	0.906	0.953	11.631	-0.040	-0.040	0.000	0.000	0.000	0.000
176	B	190	VAL	0	0.030	0.028	12.709	-0.047	-0.047	0.000	0.000	0.000	0.000
177	B	191	MET	0	-0.013	-0.016	8.964	-0.160	-0.160	0.000	0.000	0.000	0.000
178	B	192	SER	0	-0.010	-0.019	7.953	-0.286	-0.286	0.000	0.000	0.000	0.000
179	B	193	TYR	0	-0.028	-0.009	8.191	-0.041	-0.041	0.000	0.000	0.000	0.000
180	B	194	LEU	0	0.004	-0.014	8.397	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	195	ASN	0	-0.027	-0.002	2.856	-5.587	-3.419	0.844	-1.291	-1.721	-0.013
182	B	196	ALA	0	0.014	0.013	3.810	0.070	0.736	0.049	-0.231	-0.483	-0.001
183	B	197	SER	0	-0.105	-0.052	6.368	0.101	0.160	-0.001	0.000	-0.057	0.000

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