FMO DATABASE

FMODB ID: R1398

Calculation Name: 3HMX-B-Xray312

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2067567.385472
FMO2-HF: Nuclear repulsion	1989216.983394
FMO2-HF: Total energy	-78350.402078
FMO2-MP2: Total energy	-78567.758647

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:11:ACE )

Summations of interaction energy for fragment #1(B:11:ACE )

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.
0.865	2.313	0.001	-0.741	-0.708	-0.001

Interaction energy analysis for fragmet #1(B:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	13	PHE	0	0.032	0.005	3.671	0.479	1.817	-0.001	-0.681	-0.656	-0.001
4	B	14	PRO	0	0.024	0.003	5.212	0.379	0.379	0.000	0.000	0.000	0.000
5	B	88	CYS	0	0.007	0.007	7.749	0.151	0.151	0.000	0.000	0.000	0.000
6	B	16	LEU	0	0.031	0.026	4.446	-0.046	0.015	0.000	-0.009	-0.052	0.000
7	B	17	HIS	0	-0.027	0.011	5.770	0.181	0.181	0.000	0.000	0.000	0.000
8	B	18	HIS	0	0.079	0.031	6.925	0.049	0.049	0.000	0.000	0.000	0.000
9	B	19	SER	0	0.019	0.011	10.074	-0.029	-0.029	0.000	0.000	0.000	0.000
10	B	20	GLN	0	-0.016	-0.013	5.688	0.188	0.188	0.000	0.000	0.000	0.000
11	B	21	ASN	0	-0.011	0.000	10.306	0.039	0.039	0.000	0.000	0.000	0.000
12	B	22	LEU	0	0.025	0.030	12.153	-0.039	-0.039	0.000	0.000	0.000	0.000
13	B	23	LEU	0	0.009	0.014	13.649	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	24	ARG	1	0.902	0.932	9.727	-0.569	-0.569	0.000	0.000	0.000	0.000
15	B	25	ALA	0	0.015	0.013	15.462	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	26	VAL	0	0.047	0.015	17.909	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	27	SER	0	-0.020	0.006	18.161	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	28	ASN	0	0.023	0.000	18.598	-0.012	-0.012	0.000	0.000	0.000	0.000
19	B	29	MET	0	-0.052	0.009	21.331	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	30	LEU	0	-0.006	-0.010	23.308	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	31	GLN	0	-0.021	-0.021	23.626	-0.016	-0.016	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.944	0.989	23.232	-0.136	-0.136	0.000	0.000	0.000	0.000
23	B	33	ALA	0	0.082	0.046	27.674	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	34	ARG	1	0.967	0.991	28.430	-0.102	-0.102	0.000	0.000	0.000	0.000
25	B	35	GLN	0	-0.084	-0.061	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	36	THR	0	-0.078	-0.031	31.444	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	37	LEU	0	-0.082	-0.035	33.557	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	38	GLU	-1	-0.867	-0.925	35.374	0.059	0.059	0.000	0.000	0.000	0.000
29	B	39	PHE	0	-0.037	-0.006	37.880	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	40	TYR	0	-0.031	-0.062	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
31	B	41	PRO	0	0.042	0.031	37.593	0.003	0.003	0.000	0.000	0.000	0.000
32	B	174	CYS	0	-0.054	-0.021	29.987	0.007	0.007	0.000	0.000	0.000	0.000
33	B	43	THR	0	-0.015	-0.022	33.231	0.004	0.004	0.000	0.000	0.000	0.000
34	B	44	SER	0	-0.047	-0.012	31.300	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	45	GLU	-1	-0.941	-0.978	28.526	0.101	0.101	0.000	0.000	0.000	0.000
36	B	46	GLU	-1	-0.968	-0.987	32.925	0.065	0.065	0.000	0.000	0.000	0.000
37	B	47	ILE	0	-0.072	-0.052	36.047	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	48	ASP	-1	-0.925	-0.933	34.996	0.061	0.061	0.000	0.000	0.000	0.000
39	B	49	HIS	0	0.019	-0.008	31.363	0.008	0.008	0.000	0.000	0.000	0.000
40	B	50	GLU	-1	-0.917	-0.944	31.822	0.047	0.047	0.000	0.000	0.000	0.000
41	B	51	ASP	-1	-0.911	-0.980	27.916	0.072	0.072	0.000	0.000	0.000	0.000
42	B	52	ILE	0	-0.026	-0.015	28.218	-0.006	-0.006	0.000	0.000	0.000	0.000
43	B	53	THR	0	-0.048	-0.052	26.680	-0.003	-0.003	0.000	0.000	0.000	0.000
44	B	54	LYS	1	0.956	0.988	29.587	-0.049	-0.049	0.000	0.000	0.000	0.000
45	B	55	ASP	-1	-0.889	-0.928	31.071	0.032	0.032	0.000	0.000	0.000	0.000
46	B	56	LYS	1	0.711	0.902	31.173	-0.030	-0.030	0.000	0.000	0.000	0.000
47	B	57	THR	0	0.045	0.020	25.753	-0.006	-0.006	0.000	0.000	0.000	0.000
48	B	58	SER	0	0.013	0.026	27.445	0.004	0.004	0.000	0.000	0.000	0.000
49	B	59	THR	0	-0.029	-0.029	22.426	0.000	0.000	0.000	0.000	0.000	0.000
50	B	60	VAL	0	-0.014	-0.013	23.278	0.006	0.006	0.000	0.000	0.000	0.000
51	B	61	GLU	-1	-0.929	-0.966	25.321	0.022	0.022	0.000	0.000	0.000	0.000
52	B	62	ALA	0	-0.002	-0.002	24.532	0.001	0.001	0.000	0.000	0.000	0.000
53	B	101	CYS	0	-0.042	0.025	19.536	0.005	0.005	0.000	0.000	0.000	0.000
54	B	64	LEU	0	-0.016	0.001	19.115	0.017	0.017	0.000	0.000	0.000	0.000
55	B	65	PRO	0	-0.003	-0.006	16.919	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	66	LEU	0	0.021	-0.007	18.478	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	67	GLU	-1	-0.991	-0.982	19.684	0.039	0.039	0.000	0.000	0.000	0.000
58	B	68	LEU	0	0.000	0.001	20.913	0.001	0.001	0.000	0.000	0.000	0.000
59	B	69	THR	0	-0.020	0.013	23.008	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	70	LYS	1	0.921	0.956	25.124	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	71	ASN	0	0.022	-0.015	27.125	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	72	GLU	-1	-0.833	-0.876	28.103	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	73	SER	0	-0.049	-0.039	30.014	0.000	0.000	0.000	0.000	0.000	0.000
64	B	74	CYS	0	-0.061	-0.035	29.905	0.000	0.000	0.000	0.000	0.000	0.000
65	B	75	LEU	0	0.029	0.039	27.598	0.001	0.001	0.000	0.000	0.000	0.000
66	B	76	ASN	0	-0.046	-0.024	31.682	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	77	SER	0	-0.001	0.003	31.468	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	78	ARG	1	0.851	0.878	27.055	0.021	0.021	0.000	0.000	0.000	0.000
69	B	79	GLU	-1	-0.906	-0.927	29.665	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	80	THR	0	0.034	0.020	28.163	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	81	SER	0	-0.027	-0.012	25.521	0.000	0.000	0.000	0.000	0.000	0.000
72	B	82	PHE	0	-0.022	-0.032	25.154	-0.006	-0.006	0.000	0.000	0.000	0.000
73	B	83	ILE	0	0.019	0.023	19.014	0.002	0.002	0.000	0.000	0.000	0.000
74	B	84	THR	0	0.021	0.005	20.690	0.004	0.004	0.000	0.000	0.000	0.000
75	B	85	ASN	0	-0.058	-0.032	19.779	-0.026	-0.026	0.000	0.000	0.000	0.000
76	B	86	GLY	0	0.040	0.034	17.411	0.006	0.006	0.000	0.000	0.000	0.000
77	B	87	SER	0	0.035	0.012	15.668	0.016	0.016	0.000	0.000	0.000	0.000
78	B	89	LEU	0	-0.021	-0.016	11.939	0.036	0.036	0.000	0.000	0.000	0.000
79	B	90	ALA	0	0.022	0.039	8.798	-0.083	-0.083	0.000	0.000	0.000	0.000
80	B	91	SER	0	0.191	0.076	10.938	0.072	0.072	0.000	0.000	0.000	0.000
81	B	92	ARG	1	0.697	0.851	9.892	0.355	0.355	0.000	0.000	0.000	0.000
82	B	93	LYS	1	0.993	0.990	14.925	0.067	0.067	0.000	0.000	0.000	0.000
83	B	94	THR	0	-0.007	0.004	13.373	0.031	0.031	0.000	0.000	0.000	0.000
84	B	95	SER	0	-0.010	-0.007	16.418	0.009	0.009	0.000	0.000	0.000	0.000
85	B	96	PHE	0	-0.007	0.005	19.122	0.011	0.011	0.000	0.000	0.000	0.000
86	B	97	MET	0	0.050	0.009	21.024	0.005	0.005	0.000	0.000	0.000	0.000
87	B	98	MET	0	-0.013	0.010	17.043	0.003	0.003	0.000	0.000	0.000	0.000
88	B	99	ALA	0	0.026	0.028	20.478	0.006	0.006	0.000	0.000	0.000	0.000
89	B	100	LEU	0	0.041	0.022	22.250	0.002	0.002	0.000	0.000	0.000	0.000
90	B	102	LEU	0	0.014	-0.009	15.935	0.008	0.008	0.000	0.000	0.000	0.000
91	B	103	SER	0	-0.016	0.011	19.847	0.006	0.006	0.000	0.000	0.000	0.000
92	B	104	SER	0	0.035	-0.022	23.362	0.006	0.006	0.000	0.000	0.000	0.000
93	B	105	ILE	0	0.030	-0.001	17.558	0.008	0.008	0.000	0.000	0.000	0.000
94	B	106	TYR	0	-0.034	-0.011	20.142	0.011	0.011	0.000	0.000	0.000	0.000
95	B	107	GLU	-1	-0.817	-0.930	21.575	0.017	0.017	0.000	0.000	0.000	0.000
96	B	108	ASP	-1	-0.795	-0.912	22.450	0.064	0.064	0.000	0.000	0.000	0.000
97	B	109	LEU	0	-0.097	-0.059	18.716	0.007	0.007	0.000	0.000	0.000	0.000
98	B	110	LYS	1	0.894	0.944	22.517	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	111	MET	0	-0.019	-0.009	25.641	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	112	TYR	0	0.039	-0.003	24.195	0.002	0.002	0.000	0.000	0.000	0.000
101	B	113	GLN	0	0.000	0.028	23.926	0.000	0.000	0.000	0.000	0.000	0.000
102	B	114	VAL	0	-0.004	-0.013	25.959	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	115	GLU	-1	-0.868	-0.918	28.879	0.042	0.042	0.000	0.000	0.000	0.000
104	B	116	PHE	0	0.028	0.001	24.466	0.000	0.000	0.000	0.000	0.000	0.000
105	B	117	LYS	1	0.929	0.980	28.397	-0.031	-0.031	0.000	0.000	0.000	0.000
106	B	118	THR	0	-0.021	-0.017	29.688	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	119	MET	0	-0.025	-0.012	30.107	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	120	ASN	0	0.022	0.004	29.582	0.002	0.002	0.000	0.000	0.000	0.000
109	B	121	ALA	0	-0.007	0.005	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	122	LYS	1	0.926	0.963	34.681	-0.033	-0.033	0.000	0.000	0.000	0.000
111	B	123	LEU	0	0.007	-0.014	32.901	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	124	LEU	0	-0.058	-0.011	32.620	0.000	0.000	0.000	0.000	0.000	0.000
113	B	125	MET	0	-0.038	-0.017	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	126	ASP	-1	-0.870	-0.952	38.596	0.039	0.039	0.000	0.000	0.000	0.000
115	B	127	PRO	0	0.003	0.003	40.035	0.001	0.001	0.000	0.000	0.000	0.000
116	B	128	LYS	1	0.873	0.958	41.519	-0.042	-0.042	0.000	0.000	0.000	0.000
117	B	129	ARG	1	0.964	0.968	37.118	-0.041	-0.041	0.000	0.000	0.000	0.000
118	B	130	GLN	0	-0.053	-0.012	36.749	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	131	ILE	0	0.019	0.015	29.692	0.003	0.003	0.000	0.000	0.000	0.000
120	B	132	PHE	0	0.003	-0.011	30.713	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	133	LEU	0	0.005	-0.007	25.318	0.007	0.007	0.000	0.000	0.000	0.000
122	B	134	ASP	-1	-0.886	-0.965	22.630	0.114	0.114	0.000	0.000	0.000	0.000
123	B	135	GLN	0	0.029	0.016	23.188	0.012	0.012	0.000	0.000	0.000	0.000
124	B	136	ASN	0	0.071	0.024	17.669	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	137	MET	0	-0.028	-0.012	19.403	0.009	0.009	0.000	0.000	0.000	0.000
126	B	138	LEU	0	-0.034	-0.021	20.699	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	139	ALA	0	0.017	0.022	19.810	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	140	VAL	0	0.004	0.013	15.423	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	141	ILE	0	-0.040	-0.022	16.580	0.006	0.006	0.000	0.000	0.000	0.000
130	B	142	ASP	-1	-0.899	-0.952	19.228	0.015	0.015	0.000	0.000	0.000	0.000
131	B	143	GLU	-1	-0.975	-0.998	15.093	0.085	0.085	0.000	0.000	0.000	0.000
132	B	144	LEU	0	-0.034	-0.010	13.318	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	145	MET	0	-0.016	-0.016	15.775	-0.017	-0.017	0.000	0.000	0.000	0.000
134	B	146	GLN	0	-0.006	0.007	17.849	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	147	ALA	0	-0.038	-0.009	13.304	-0.021	-0.021	0.000	0.000	0.000	0.000
136	B	148	LEU	0	-0.063	-0.043	14.754	-0.029	-0.029	0.000	0.000	0.000	0.000
137	B	149	ASN	0	-0.077	-0.046	17.074	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	150	PHE	0	0.025	0.016	18.918	0.009	0.009	0.000	0.000	0.000	0.000
139	B	151	ASN	0	0.017	0.020	22.891	0.004	0.004	0.000	0.000	0.000	0.000
140	B	152	SER	0	0.018	0.006	26.529	0.003	0.003	0.000	0.000	0.000	0.000
141	B	153	GLU	-1	-0.887	-0.921	28.583	0.000	0.000	0.000	0.000	0.000	0.000
142	B	154	THR	0	-0.089	-0.057	30.955	0.002	0.002	0.000	0.000	0.000	0.000
143	B	155	VAL	0	-0.016	0.013	32.944	0.000	0.000	0.000	0.000	0.000	0.000
144	B	156	PRO	0	0.078	0.041	33.203	0.002	0.002	0.000	0.000	0.000	0.000
145	B	157	GLN	0	0.124	0.068	31.394	0.002	0.002	0.000	0.000	0.000	0.000
146	B	158	LYS	1	0.916	0.907	32.701	-0.013	-0.013	0.000	0.000	0.000	0.000
147	B	159	SER	0	-0.010	-0.026	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	160	SER	0	-0.014	-0.007	38.308	0.001	0.001	0.000	0.000	0.000	0.000
149	B	161	LEU	0	0.025	0.016	36.687	0.002	0.002	0.000	0.000	0.000	0.000
150	B	162	GLU	-1	-0.886	-0.921	40.487	0.031	0.031	0.000	0.000	0.000	0.000
151	B	163	GLU	-1	-0.929	-0.965	39.347	0.032	0.032	0.000	0.000	0.000	0.000
152	B	164	PRO	0	-0.015	-0.012	38.313	0.000	0.000	0.000	0.000	0.000	0.000
153	B	165	ASP	-1	-0.818	-0.925	41.634	0.033	0.033	0.000	0.000	0.000	0.000
154	B	166	PHE	0	0.013	-0.002	39.377	0.002	0.002	0.000	0.000	0.000	0.000
155	B	167	TYR	0	-0.034	-0.023	39.171	0.003	0.003	0.000	0.000	0.000	0.000
156	B	168	LYS	1	0.897	0.966	39.529	-0.033	-0.033	0.000	0.000	0.000	0.000
157	B	169	THR	0	0.003	-0.007	35.022	0.003	0.003	0.000	0.000	0.000	0.000
158	B	170	LYS	1	0.871	0.944	35.099	-0.042	-0.042	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.006	0.018	34.957	0.004	0.004	0.000	0.000	0.000	0.000
160	B	172	LYS	1	0.902	0.951	33.341	-0.042	-0.042	0.000	0.000	0.000	0.000
161	B	173	LEU	0	0.027	0.003	28.732	0.004	0.004	0.000	0.000	0.000	0.000
162	B	175	ILE	0	0.055	0.039	29.844	0.007	0.007	0.000	0.000	0.000	0.000
163	B	176	LEU	0	0.031	0.020	28.051	0.004	0.004	0.000	0.000	0.000	0.000
164	B	177	LEU	0	-0.031	-0.020	24.694	0.008	0.008	0.000	0.000	0.000	0.000
165	B	178	HIS	0	0.025	0.009	24.632	0.017	0.017	0.000	0.000	0.000	0.000
166	B	179	ALA	0	0.033	0.031	25.212	0.010	0.010	0.000	0.000	0.000	0.000
167	B	180	PHE	0	-0.003	-0.005	20.833	0.008	0.008	0.000	0.000	0.000	0.000
168	B	181	ARG	1	0.942	0.960	18.425	-0.201	-0.201	0.000	0.000	0.000	0.000
169	B	182	ILE	0	0.016	0.017	20.075	0.022	0.022	0.000	0.000	0.000	0.000
170	B	183	ARG	1	0.858	0.930	20.767	-0.076	-0.076	0.000	0.000	0.000	0.000
171	B	184	ALA	0	0.012	-0.013	16.975	0.007	0.007	0.000	0.000	0.000	0.000
172	B	185	VAL	0	-0.037	-0.024	16.117	0.031	0.031	0.000	0.000	0.000	0.000
173	B	186	THR	0	-0.029	-0.009	15.859	0.020	0.020	0.000	0.000	0.000	0.000
174	B	187	ILE	0	0.034	0.018	14.022	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	188	ASP	-1	-0.851	-0.939	10.592	0.592	0.592	0.000	0.000	0.000	0.000
176	B	189	ARG	1	0.904	0.952	11.502	-0.163	-0.163	0.000	0.000	0.000	0.000
177	B	190	VAL	0	0.026	0.026	13.019	-0.010	-0.010	0.000	0.000	0.000	0.000
178	B	191	MET	0	-0.012	-0.015	9.464	-0.048	-0.048	0.000	0.000	0.000	0.000
179	B	192	SER	0	-0.010	-0.022	7.939	0.053	0.053	0.000	0.000	0.000	0.000
180	B	193	TYR	0	-0.039	-0.015	8.839	-0.059	-0.059	0.000	0.000	0.000	0.000
181	B	194	LEU	0	0.017	-0.004	10.702	-0.051	-0.051	0.000	0.000	0.000	0.000
182	B	195	ASN	0	-0.033	-0.005	4.067	-0.375	-0.326	0.002	-0.051	0.000	0.000
183	B	196	ALA	0	-0.005	-0.005	7.050	-0.200	-0.200	0.000	0.000	0.000	0.000
184	B	197	SER	-1	-0.948	-0.972	8.772	-0.186	-0.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:ACE )