FMO DATABASE

FMODB ID: 66K8Z

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	OptHSide
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	-2061853.03074
FMO2-HF: Nuclear repulsion	1983652.14822
FMO2-HF: Total energy	-78200.88252
FMO2-MP2: Total energy	-78417.685578

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.
-3.757	0.891	0.731	-2.179	-3.2	-0.011

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 : -0.005 / q_NPA : -0.006

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	0.034	0.008	3.812	1.275	3.029	-0.023	-0.769	-0.963	0.001
4	B	15	CYS	0	0.026	0.012	6.871	0.408	0.408	0.000	0.000	0.000	0.000
5	B	16	LEU	0	0.025	0.027	4.381	0.043	0.172	-0.001	-0.009	-0.118	0.000
6	B	17	HIS	0	-0.029	0.016	6.760	0.035	0.035	0.000	0.000	0.000	0.000
7	B	18	HIS	0	0.081	0.032	8.117	-0.052	-0.052	0.000	0.000	0.000	0.000
8	B	19	SER	0	-0.020	-0.030	10.304	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	20	GLN	0	-0.017	-0.022	6.820	-0.141	-0.141	0.000	0.000	0.000	0.000
10	B	21	ASN	0	-0.014	-0.007	11.674	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	22	LEU	0	0.028	0.031	13.870	-0.041	-0.041	0.000	0.000	0.000	0.000
12	B	23	LEU	0	0.019	0.018	14.803	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	24	ARG	1	0.890	0.952	12.169	-0.482	-0.482	0.000	0.000	0.000	0.000
14	B	25	ALA	0	0.029	0.022	17.313	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	26	VAL	0	0.030	0.002	19.707	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	27	SER	0	-0.041	-0.031	19.416	-0.018	-0.018	0.000	0.000	0.000	0.000
17	B	28	ASN	0	-0.001	-0.009	21.033	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	29	MET	0	-0.034	0.015	23.352	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	30	LEU	0	-0.003	-0.008	24.976	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	31	GLN	0	-0.006	-0.016	25.593	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	32	LYS	1	0.900	0.957	25.614	-0.110	-0.110	0.000	0.000	0.000	0.000
22	B	33	ALA	0	0.073	0.051	29.655	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	34	ARG	1	0.964	0.989	30.039	-0.052	-0.052	0.000	0.000	0.000	0.000
24	B	35	GLN	0	-0.084	-0.054	29.459	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	36	THR	0	-0.068	-0.041	33.514	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	37	LEU	0	-0.095	-0.035	34.606	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	38	GLU	-1	-0.877	-0.933	37.174	0.037	0.037	0.000	0.000	0.000	0.000
28	B	39	PHE	0	-0.021	0.007	39.688	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	40	TYR	0	-0.041	-0.056	38.548	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	41	PRO	0	0.044	0.028	39.086	0.002	0.002	0.000	0.000	0.000	0.000
31	B	42	CYS	0	-0.054	-0.023	31.126	0.001	0.001	0.000	0.000	0.000	0.000
32	B	43	THR	0	-0.022	-0.025	34.655	0.005	0.005	0.000	0.000	0.000	0.000
33	B	44	SER	0	-0.033	-0.016	32.390	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.910	-0.960	29.855	0.025	0.025	0.000	0.000	0.000	0.000
35	B	46	GLU	-1	-0.966	-0.974	33.919	0.009	0.009	0.000	0.000	0.000	0.000
36	B	47	ILE	0	-0.082	-0.053	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	48	ASP	-1	-0.926	-0.957	36.100	0.007	0.007	0.000	0.000	0.000	0.000
38	B	49	HIS	0	0.002	-0.003	31.911	0.005	0.005	0.000	0.000	0.000	0.000
39	B	50	GLU	-1	-0.895	-0.933	32.353	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	51	ASP	-1	-0.835	-0.913	27.404	-0.034	-0.034	0.000	0.000	0.000	0.000
41	B	52	ILE	0	-0.026	-0.015	28.558	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	53	THR	0	-0.061	-0.050	26.559	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	54	LYS	1	0.932	0.972	29.206	0.033	0.033	0.000	0.000	0.000	0.000
44	B	55	ASP	-1	-0.852	-0.916	30.606	-0.053	-0.053	0.000	0.000	0.000	0.000
45	B	56	LYS	1	0.853	0.940	30.746	0.044	0.044	0.000	0.000	0.000	0.000
46	B	57	THR	0	0.025	0.009	25.178	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	58	SER	0	0.029	0.035	25.453	0.006	0.006	0.000	0.000	0.000	0.000
48	B	59	THR	0	-0.034	-0.041	22.175	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	60	VAL	0	-0.027	-0.026	22.429	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	61	GLU	-1	-0.927	-0.964	24.497	-0.110	-0.110	0.000	0.000	0.000	0.000
51	B	62	ALA	0	0.023	0.010	22.529	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	63	CYS	0	-0.033	0.023	17.858	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	64	LEU	0	-0.016	0.007	18.005	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	65	PRO	0	0.004	-0.007	15.556	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	66	LEU	0	0.024	-0.004	15.068	0.013	0.013	0.000	0.000	0.000	0.000
56	B	67	GLU	-1	-1.002	-0.986	16.354	-0.107	-0.107	0.000	0.000	0.000	0.000
57	B	68	LEU	0	-0.006	-0.002	18.630	0.019	0.019	0.000	0.000	0.000	0.000
58	B	69	THR	0	-0.005	0.020	20.513	0.022	0.022	0.000	0.000	0.000	0.000
59	B	70	LYS	1	0.896	0.944	22.083	0.084	0.084	0.000	0.000	0.000	0.000
60	B	71	ASN	0	-0.048	-0.054	23.814	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	72	GLU	-1	-0.752	-0.843	23.521	-0.172	-0.172	0.000	0.000	0.000	0.000
62	B	73	SER	0	-0.038	-0.041	26.583	0.007	0.007	0.000	0.000	0.000	0.000
63	B	74	CYS	0	-0.092	-0.048	27.967	0.008	0.008	0.000	0.000	0.000	0.000
64	B	75	LEU	0	0.004	0.009	29.838	0.001	0.001	0.000	0.000	0.000	0.000
65	B	76	ASN	0	0.021	0.023	24.827	0.010	0.010	0.000	0.000	0.000	0.000
66	B	77	SER	0	-0.027	-0.019	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	78	ARG	1	0.790	0.873	27.483	0.109	0.109	0.000	0.000	0.000	0.000
68	B	79	GLU	-1	-0.793	-0.865	25.881	-0.124	-0.124	0.000	0.000	0.000	0.000
69	B	80	THR	0	-0.004	-0.007	25.701	0.001	0.001	0.000	0.000	0.000	0.000
70	B	81	SER	0	0.010	0.007	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	82	PHE	0	-0.017	-0.026	21.580	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	83	ILE	0	0.018	0.027	14.961	0.011	0.011	0.000	0.000	0.000	0.000
73	B	84	THR	0	0.002	-0.006	17.882	0.035	0.035	0.000	0.000	0.000	0.000
74	B	85	ASN	0	-0.037	-0.023	16.658	-0.090	-0.090	0.000	0.000	0.000	0.000
75	B	86	GLY	0	0.038	0.032	14.646	0.042	0.042	0.000	0.000	0.000	0.000
76	B	87	SER	0	0.002	-0.005	13.538	0.037	0.037	0.000	0.000	0.000	0.000
77	B	89	LEU	0	-0.024	-0.021	8.596	0.056	0.056	0.000	0.000	0.000	0.000
78	B	90	ALA	0	0.032	0.043	3.861	-0.498	-0.327	0.002	-0.051	-0.122	0.000
79	B	91	SER	0	0.066	0.022	5.484	0.246	0.246	0.000	0.000	0.000	0.000
80	B	92	ARG	1	0.890	0.971	4.332	1.283	1.381	-0.001	-0.004	-0.092	0.000
81	B	93	LYS	1	0.932	0.944	9.808	0.489	0.489	0.000	0.000	0.000	0.000
82	B	94	THR	0	0.018	-0.002	9.595	0.121	0.121	0.000	0.000	0.000	0.000
83	B	95	SER	0	0.007	0.000	12.252	0.052	0.052	0.000	0.000	0.000	0.000
84	B	96	PHE	0	-0.012	0.003	14.359	0.056	0.056	0.000	0.000	0.000	0.000
85	B	97	MET	0	0.072	0.030	16.255	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	98	MET	0	-0.027	-0.001	14.523	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	99	ALA	0	0.018	0.023	17.395	0.007	0.007	0.000	0.000	0.000	0.000
88	B	100	LEU	0	0.034	0.018	18.995	0.013	0.013	0.000	0.000	0.000	0.000
89	B	102	LEU	0	-0.002	-0.020	13.877	0.013	0.013	0.000	0.000	0.000	0.000
90	B	103	SER	0	-0.021	0.005	17.970	0.033	0.033	0.000	0.000	0.000	0.000
91	B	104	SER	0	0.007	-0.025	21.419	0.020	0.020	0.000	0.000	0.000	0.000
92	B	105	ILE	0	0.076	0.016	17.059	0.018	0.018	0.000	0.000	0.000	0.000
93	B	106	TYR	0	-0.063	-0.024	19.445	0.032	0.032	0.000	0.000	0.000	0.000
94	B	107	GLU	-1	-0.726	-0.842	20.944	-0.067	-0.067	0.000	0.000	0.000	0.000
95	B	108	ASP	-1	-0.787	-0.896	22.194	-0.068	-0.068	0.000	0.000	0.000	0.000
96	B	109	LEU	0	-0.083	-0.045	18.431	0.020	0.020	0.000	0.000	0.000	0.000
97	B	110	LYS	1	0.858	0.918	22.531	0.097	0.097	0.000	0.000	0.000	0.000
98	B	111	MET	0	-0.008	-0.001	25.574	0.007	0.007	0.000	0.000	0.000	0.000
99	B	112	TYR	0	-0.010	-0.034	24.551	0.013	0.013	0.000	0.000	0.000	0.000
100	B	113	GLN	0	0.015	0.034	24.519	0.004	0.004	0.000	0.000	0.000	0.000
101	B	114	VAL	0	-0.037	-0.013	26.446	0.008	0.008	0.000	0.000	0.000	0.000
102	B	115	GLU	-1	-0.724	-0.809	29.613	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	116	PHE	0	0.050	0.012	25.046	0.005	0.005	0.000	0.000	0.000	0.000
104	B	117	LYS	1	0.949	0.992	29.249	0.004	0.004	0.000	0.000	0.000	0.000
105	B	118	THR	0	-0.039	-0.042	30.598	0.001	0.001	0.000	0.000	0.000	0.000
106	B	119	MET	0	-0.017	-0.004	31.016	0.001	0.001	0.000	0.000	0.000	0.000
107	B	120	ASN	0	0.022	0.004	30.876	0.004	0.004	0.000	0.000	0.000	0.000
108	B	121	ALA	0	0.000	0.007	33.036	0.002	0.002	0.000	0.000	0.000	0.000
109	B	122	LYS	1	0.861	0.926	35.889	-0.008	-0.008	0.000	0.000	0.000	0.000
110	B	123	LEU	0	-0.006	-0.021	34.511	0.000	0.000	0.000	0.000	0.000	0.000
111	B	124	LEU	0	-0.052	-0.010	33.784	0.002	0.002	0.000	0.000	0.000	0.000
112	B	125	MET	0	-0.033	-0.014	37.570	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ASP	-1	-0.816	-0.895	40.218	0.025	0.025	0.000	0.000	0.000	0.000
114	B	127	PRO	0	0.016	0.007	41.776	0.002	0.002	0.000	0.000	0.000	0.000
115	B	128	LYS	1	0.858	0.943	43.044	-0.028	-0.028	0.000	0.000	0.000	0.000
116	B	129	ARG	1	0.956	0.963	38.558	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	130	GLN	0	-0.028	0.000	38.811	0.001	0.001	0.000	0.000	0.000	0.000
118	B	131	ILE	0	0.019	0.014	31.589	0.003	0.003	0.000	0.000	0.000	0.000
119	B	132	PHE	0	0.012	-0.006	32.660	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	133	LEU	0	-0.004	-0.007	26.805	0.005	0.005	0.000	0.000	0.000	0.000
121	B	134	ASP	-1	-0.838	-0.930	24.997	0.122	0.122	0.000	0.000	0.000	0.000
122	B	135	GLN	0	0.044	0.016	24.486	0.010	0.010	0.000	0.000	0.000	0.000
123	B	136	ASN	0	0.051	0.024	19.763	0.005	0.005	0.000	0.000	0.000	0.000
124	B	137	MET	0	-0.019	-0.006	20.960	0.012	0.012	0.000	0.000	0.000	0.000
125	B	138	LEU	0	-0.041	-0.025	21.996	-0.010	-0.010	0.000	0.000	0.000	0.000
126	B	139	ALA	0	0.008	0.019	21.133	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	140	VAL	0	0.024	0.016	16.734	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	141	ILE	0	-0.035	-0.016	17.446	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	142	ASP	-1	-0.881	-0.942	19.963	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	143	GLU	-1	-0.965	-0.997	15.741	0.211	0.211	0.000	0.000	0.000	0.000
131	B	144	LEU	0	-0.025	-0.010	13.583	0.004	0.004	0.000	0.000	0.000	0.000
132	B	145	MET	0	0.000	-0.005	16.024	-0.049	-0.049	0.000	0.000	0.000	0.000
133	B	146	GLN	0	-0.044	-0.013	17.260	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	147	ALA	0	-0.041	-0.007	12.726	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	148	LEU	0	-0.031	-0.025	13.995	-0.102	-0.102	0.000	0.000	0.000	0.000
136	B	149	ASN	0	-0.065	-0.045	16.103	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	150	PHE	0	0.042	0.024	17.296	0.011	0.011	0.000	0.000	0.000	0.000
138	B	151	ASN	0	0.000	0.010	21.399	0.025	0.025	0.000	0.000	0.000	0.000
139	B	152	SER	0	-0.006	-0.017	25.132	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	153	GLU	-1	-0.926	-0.945	27.366	-0.054	-0.054	0.000	0.000	0.000	0.000
141	B	154	THR	0	-0.074	-0.073	29.441	-0.005	-0.005	0.000	0.000	0.000	0.000
142	B	155	VAL	0	-0.004	0.012	32.284	0.005	0.005	0.000	0.000	0.000	0.000
143	B	156	PRO	0	-0.004	-0.007	32.929	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	157	GLN	0	0.002	-0.023	32.045	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	158	LYS	1	0.780	0.890	33.543	0.009	0.009	0.000	0.000	0.000	0.000
146	B	159	SER	0	-0.023	-0.012	36.212	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	160	SER	0	0.002	-0.003	38.663	0.001	0.001	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.019	-0.024	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	162	GLU	-1	-0.823	-0.872	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	163	GLU	-1	-0.847	-0.924	39.560	0.002	0.002	0.000	0.000	0.000	0.000
151	B	164	PRO	0	-0.039	-0.018	39.385	0.000	0.000	0.000	0.000	0.000	0.000
152	B	165	ASP	-1	-0.778	-0.895	42.544	0.012	0.012	0.000	0.000	0.000	0.000
153	B	166	PHE	0	0.029	0.012	40.897	0.000	0.000	0.000	0.000	0.000	0.000
154	B	167	TYR	0	-0.007	0.000	40.538	0.002	0.002	0.000	0.000	0.000	0.000
155	B	168	LYS	1	0.839	0.900	40.835	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	169	THR	0	-0.037	-0.041	36.340	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	170	LYS	1	0.818	0.892	36.370	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	171	ILE	0	-0.004	0.018	36.321	0.003	0.003	0.000	0.000	0.000	0.000
159	B	172	LYS	1	0.887	0.936	34.089	0.001	0.001	0.000	0.000	0.000	0.000
160	B	173	LEU	0	0.024	0.001	30.317	0.000	0.000	0.000	0.000	0.000	0.000
161	B	175	ILE	0	0.044	0.039	30.962	0.002	0.002	0.000	0.000	0.000	0.000
162	B	176	LEU	0	0.027	0.012	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	177	LEU	0	-0.033	-0.022	25.969	0.000	0.000	0.000	0.000	0.000	0.000
164	B	178	HIS	0	0.043	0.019	25.716	0.006	0.006	0.000	0.000	0.000	0.000
165	B	179	ALA	0	0.026	0.027	26.020	0.000	0.000	0.000	0.000	0.000	0.000
166	B	180	PHE	0	-0.002	-0.007	21.126	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	181	ARG	1	0.943	0.971	19.709	-0.075	-0.075	0.000	0.000	0.000	0.000
168	B	182	ILE	0	0.002	0.006	20.777	0.000	0.000	0.000	0.000	0.000	0.000
169	B	183	ARG	1	0.793	0.882	20.880	0.043	0.043	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.012	-0.014	17.809	-0.015	-0.015	0.000	0.000	0.000	0.000
171	B	185	VAL	0	-0.045	-0.022	16.493	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.019	-0.010	16.255	-0.013	-0.013	0.000	0.000	0.000	0.000
173	B	187	ILE	0	0.024	0.020	14.082	-0.037	-0.037	0.000	0.000	0.000	0.000
174	B	188	ASP	-1	-0.799	-0.897	11.307	0.041	0.041	0.000	0.000	0.000	0.000
175	B	189	ARG	1	0.920	0.955	11.660	-0.026	-0.026	0.000	0.000	0.000	0.000
176	B	190	VAL	0	0.032	0.028	12.813	-0.061	-0.061	0.000	0.000	0.000	0.000
177	B	191	MET	0	-0.009	-0.013	9.081	-0.154	-0.154	0.000	0.000	0.000	0.000
178	B	192	SER	0	-0.009	-0.015	7.950	-0.302	-0.302	0.000	0.000	0.000	0.000
179	B	193	TYR	0	-0.020	-0.002	8.264	-0.093	-0.093	0.000	0.000	0.000	0.000
180	B	194	LEU	0	0.005	-0.012	8.455	-0.044	-0.044	0.000	0.000	0.000	0.000
181	B	195	ASN	0	-0.040	-0.008	2.922	-5.177	-3.340	0.722	-1.096	-1.463	-0.011
182	B	196	ALA	0	0.017	0.015	3.756	-0.543	0.116	0.032	-0.250	-0.442	-0.001
183	B	197	SER	0	-0.097	-0.048	6.145	0.248	0.248	0.000	0.000	0.000	0.000

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