FMO DATABASE

FMODB ID: 17QNZ

Calculation Name: 4M85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M85

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-20

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2164897.21009
FMO2-HF: Nuclear repulsion	2089163.816493
FMO2-HF: Total energy	-75733.393597
FMO2-MP2: Total energy	-75953.179869

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(A:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-16.302	-9.662	6.574	-4.864	-8.349	-0.008

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	A	0	ALA	0	-0.011	-0.006	3.810	-1.113	1.399	-0.001	-1.348	-1.162	0.006
4	A	1	MET	0	-0.024	-0.026	6.017	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	2	ILE	0	-0.010	0.010	8.340	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	3	ARG	1	0.709	0.831	8.058	1.168	1.168	0.000	0.000	0.000	0.000
7	A	4	GLN	0	0.040	0.012	12.691	0.013	0.013	0.000	0.000	0.000	0.000
8	A	5	ALA	0	-0.009	0.013	13.581	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	6	ARG	1	0.947	0.966	9.017	0.966	0.966	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.065	0.027	15.173	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.897	-0.960	12.866	-0.381	-0.381	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.787	-0.869	11.163	-0.808	-0.808	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.892	0.939	13.659	0.259	0.259	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.020	0.024	15.874	0.019	0.019	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.961	-0.981	11.772	-0.432	-0.432	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.006	-0.016	15.059	0.027	0.027	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.060	0.036	16.998	0.025	0.025	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.929	0.969	15.886	0.236	0.236	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.046	-0.029	14.909	0.019	0.019	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.019	0.013	19.269	0.014	0.014	0.000	0.000	0.000	0.000
21	A	18	TYR	0	0.061	0.026	22.361	0.019	0.019	0.000	0.000	0.000	0.000
22	A	19	MET	0	-0.066	-0.046	19.718	0.009	0.009	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.014	0.023	22.775	0.008	0.008	0.000	0.000	0.000	0.000
24	A	21	TRP	0	0.041	-0.003	25.313	0.011	0.011	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.960	-0.977	27.201	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.916	-0.956	26.489	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	24	MET	0	-0.094	-0.057	29.416	0.004	0.004	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-1.011	-1.001	31.596	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	26	LEU	0	0.009	0.018	30.711	0.004	0.004	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.893	-0.950	33.789	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	28	LEU	0	0.012	0.000	30.953	0.002	0.002	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.037	-0.020	29.370	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.835	0.927	31.955	0.082	0.082	0.000	0.000	0.000	0.000
34	A	31	HIS	0	-0.038	-0.013	34.700	0.005	0.005	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.035	0.015	33.110	0.003	0.003	0.000	0.000	0.000	0.000
36	A	33	PRO	0	0.003	0.002	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	34	LYS	1	0.963	0.957	26.720	0.077	0.077	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.933	-0.962	26.622	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	36	MET	0	0.021	0.015	27.099	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.002	0.002	27.179	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.044	-0.020	21.920	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.779	-0.867	23.968	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.011	0.001	25.588	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.004	0.003	22.440	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.871	-0.929	20.297	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	43	LYS	1	0.829	0.898	22.334	0.093	0.093	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.067	-0.064	24.369	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	45	CYS	0	-0.050	-0.022	20.206	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.102	-0.066	20.340	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.837	-0.915	23.154	-0.141	-0.141	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.013	-0.004	26.775	0.013	0.013	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.094	-0.034	26.807	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.031	0.007	26.489	0.006	0.006	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.829	0.896	26.730	0.110	0.110	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.011	-0.003	22.477	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.005	0.017	22.089	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.045	0.002	17.936	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	55	GLN	0	-0.024	-0.011	19.025	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	56	HIS	1	0.784	0.897	21.519	0.196	0.196	0.000	0.000	0.000	0.000
60	A	57	ILE	0	0.003	0.007	16.345	0.001	0.001	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.001	0.024	15.492	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.010	-0.005	10.481	0.030	0.030	0.000	0.000	0.000	0.000
63	A	60	TYR	0	-0.015	-0.024	8.970	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.832	-0.901	4.423	-3.482	-3.309	-0.001	-0.014	-0.158	0.000
65	A	62	VAL	0	-0.011	-0.031	5.244	0.056	0.056	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.920	-0.960	2.326	-5.796	-3.481	3.418	-2.916	-2.817	0.004
67	A	64	ASN	0	-0.044	-0.025	2.117	-7.928	-6.675	3.139	-0.422	-3.970	-0.016
68	A	65	LYS	1	0.986	1.005	3.451	1.104	1.491	0.019	-0.164	-0.242	-0.002
69	A	66	VAL	0	0.022	0.025	6.790	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.013	-0.010	9.302	0.131	0.131	0.000	0.000	0.000	0.000
71	A	68	GLY	0	-0.008	-0.029	10.833	0.090	0.090	0.000	0.000	0.000	0.000
72	A	69	CYS	0	-0.037	-0.006	13.169	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.017	0.000	15.857	0.033	0.033	0.000	0.000	0.000	0.000
74	A	71	ILE	0	0.037	0.022	18.989	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.024	-0.016	21.742	0.017	0.017	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.059	-0.081	24.547	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.004	-0.001	27.378	0.003	0.003	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.050	0.004	31.001	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.960	-0.971	33.504	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	77	ASN	0	-0.077	-0.039	32.670	0.009	0.009	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.760	-0.857	32.075	-0.111	-0.111	0.000	0.000	0.000	0.000
82	A	79	LEU	0	0.052	0.006	33.163	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.910	0.968	33.351	0.111	0.111	0.000	0.000	0.000	0.000
84	A	81	TYR	0	-0.024	-0.023	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.696	-0.790	31.362	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	83	LYS	1	0.916	0.954	32.858	0.078	0.078	0.000	0.000	0.000	0.000
87	A	84	ALA	0	-0.005	-0.002	31.010	0.004	0.004	0.000	0.000	0.000	0.000
88	A	85	TRP	0	0.052	0.021	27.701	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.924	-0.977	32.127	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.106	-0.052	32.502	0.005	0.005	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.017	0.025	28.214	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.906	-0.946	30.708	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.045	-0.020	29.794	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	91	PRO	0	0.051	0.019	32.359	0.005	0.005	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.878	-0.964	35.481	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.976	-0.990	36.789	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	94	ILE	0	0.031	0.009	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.906	0.965	35.506	0.075	0.075	0.000	0.000	0.000	0.000
99	A	96	GLN	0	-0.041	-0.014	37.276	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	TYR	0	-0.032	-0.024	36.500	0.002	0.002	0.000	0.000	0.000	0.000
101	A	98	GLY	0	-0.015	0.016	38.235	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	THR	0	-0.121	-0.098	34.185	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.023	-0.003	30.466	0.004	0.004	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.026	-0.012	29.104	0.001	0.001	0.000	0.000	0.000	0.000
105	A	102	PRO	0	0.007	0.016	33.535	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.048	-0.020	36.548	0.003	0.003	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.812	0.910	35.492	0.083	0.083	0.000	0.000	0.000	0.000
108	A	105	GLU	-1	-0.846	-0.909	30.994	-0.118	-0.118	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.035	-0.008	32.662	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.890	0.932	34.742	0.090	0.090	0.000	0.000	0.000	0.000
111	A	108	ASP	-1	-0.830	-0.926	35.814	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.877	-0.931	36.957	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.822	-0.881	32.864	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	111	TYR	0	0.001	-0.003	25.580	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	112	TYR	0	-0.037	-0.042	29.152	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	113	ILE	0	-0.026	-0.037	23.625	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.800	-0.848	25.639	-0.155	-0.155	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.005	0.002	21.321	0.005	0.005	0.000	0.000	0.000	0.000
119	A	116	ILE	0	-0.010	-0.013	19.494	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	117	ALA	0	0.039	0.035	18.877	0.018	0.018	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.064	-0.042	14.666	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	119	PHE	0	0.071	0.042	12.936	0.052	0.052	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.009	-0.012	15.952	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	ALA	0	0.007	0.010	13.974	0.007	0.007	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.005	-0.015	8.492	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.924	0.964	13.807	0.142	0.142	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.005	0.006	17.134	0.010	0.010	0.000	0.000	0.000	0.000
128	A	125	ARG	1	0.959	0.986	9.951	0.210	0.210	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.010	-0.002	15.220	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	127	ILE	0	0.005	0.008	11.697	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	128	ALA	0	0.090	0.043	15.227	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.007	-0.002	18.401	0.004	0.004	0.000	0.000	0.000	0.000
133	A	130	LYS	1	0.896	0.951	13.713	0.364	0.364	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.007	0.012	13.850	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.018	0.018	17.126	0.007	0.007	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.041	-0.028	20.051	0.016	0.016	0.000	0.000	0.000	0.000
137	A	134	SER	0	-0.026	-0.007	17.399	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.034	0.017	19.330	0.002	0.002	0.000	0.000	0.000	0.000
139	A	136	LEU	0	-0.033	-0.006	21.095	0.015	0.015	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.991	-1.002	21.808	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.042	-0.018	21.490	0.009	0.009	0.000	0.000	0.000	0.000
142	A	139	ASN	0	0.019	-0.003	23.262	0.016	0.016	0.000	0.000	0.000	0.000
143	A	140	THR	0	0.003	0.005	27.082	0.003	0.003	0.000	0.000	0.000	0.000
144	A	141	HIS	0	-0.047	-0.013	29.674	0.015	0.015	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.017	-0.001	29.186	0.006	0.006	0.000	0.000	0.000	0.000
146	A	143	LYS	1	0.865	0.952	31.885	0.096	0.096	0.000	0.000	0.000	0.000
147	A	144	TRP	0	0.037	0.015	24.848	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	SER	0	-0.054	-0.056	29.962	0.005	0.005	0.000	0.000	0.000	0.000
149	A	146	LEU	0	0.009	0.012	26.595	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.046	0.032	29.710	0.013	0.013	0.000	0.000	0.000	0.000
151	A	148	CYS	0	-0.049	-0.012	29.986	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	149	ASP	-1	-0.781	-0.887	30.579	-0.085	-0.085	0.000	0.000	0.000	0.000
153	A	150	ILE	0	-0.022	-0.017	32.422	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	151	ASN	0	-0.036	-0.008	34.110	0.006	0.006	0.000	0.000	0.000	0.000
155	A	152	ASN	0	-0.023	-0.004	26.939	0.002	0.002	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.856	-0.946	30.894	-0.083	-0.083	0.000	0.000	0.000	0.000
157	A	154	ALA	0	-0.023	-0.016	27.343	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	155	ALA	0	0.021	0.018	26.643	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	156	LEU	0	0.065	0.037	27.620	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.866	0.935	29.738	0.086	0.086	0.000	0.000	0.000	0.000
161	A	158	LEU	0	-0.023	-0.005	22.587	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	159	TYR	0	0.046	-0.004	24.545	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.910	0.964	28.400	0.090	0.090	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.897	0.963	26.423	0.132	0.132	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.053	-0.028	24.480	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	GLY	0	0.019	0.018	27.854	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	PHE	0	-0.020	0.000	26.734	0.004	0.004	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.025	-0.032	32.031	0.006	0.006	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.007	-0.028	35.645	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.871	-0.931	37.401	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	168	GLY	0	0.013	0.018	39.062	0.000	0.000	0.000	0.000	0.000	0.000
172	A	169	GLN	0	-0.002	0.003	38.560	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	170	ILE	0	0.005	0.008	36.075	0.003	0.003	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.900	-0.964	37.895	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.038	-0.022	33.717	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	TYR	0	0.063	0.017	34.062	0.001	0.001	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.944	0.988	37.355	0.058	0.058	0.000	0.000	0.000	0.000
178	A	175	HIS	0	0.056	0.044	34.866	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	176	MET	0	-0.024	-0.008	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.048	0.020	31.040	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	178	HIS	0	-0.069	-0.061	34.169	0.005	0.005	0.000	0.000	0.000	0.000
182	A	179	HIS	1	0.805	0.890	33.795	0.094	0.094	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.077	-0.039	30.895	0.005	0.005	0.000	0.000	0.000	0.000
184	A	181	ILE	0	0.050	0.011	32.736	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.014	0.016	29.002	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)