FMO DATABASE

FMODB ID: 3Q3KL

Calculation Name: 3T8K-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T8K

Chain ID: A

ChEMBL ID:

UniProt ID: C7NDE2

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2055567.822587
FMO2-HF: Nuclear repulsion	1980822.232812
FMO2-HF: Total energy	-74745.589775
FMO2-MP2: Total energy	-74962.590822

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.
-2.289	-0.482	3.084	-1.861	-3.028	0.001

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 : -0.008 / q_NPA : -0.030

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	0.155	0.070	3.806	0.015	1.406	-0.009	-0.575	-0.807	0.000
4	A	1	MET	0	-0.091	-0.046	1.976	0.747	0.219	3.071	-1.064	-1.478	0.001
5	A	2	SER	0	-0.092	-0.041	3.034	1.641	2.184	0.020	-0.126	-0.437	0.000
6	A	3	GLU	-1	-0.971	-0.978	5.109	-1.450	-1.381	0.000	-0.003	-0.065	0.000
7	A	4	TYR	0	-0.006	-0.004	7.277	0.556	0.556	0.000	0.000	0.000	0.000
8	A	5	ARG	1	0.927	0.968	7.920	0.122	0.122	0.000	0.000	0.000	0.000
9	A	6	THR	0	0.013	-0.008	10.305	0.115	0.115	0.000	0.000	0.000	0.000
10	A	7	VAL	0	0.042	0.006	11.747	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	8	SER	0	-0.064	-0.068	12.919	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	9	ALA	0	-0.011	-0.006	12.585	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.063	0.031	10.142	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.028	-0.017	12.029	0.003	0.003	0.000	0.000	0.000	0.000
15	A	12	MET	0	-0.049	-0.014	15.332	0.029	0.029	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.061	-0.032	14.079	0.017	0.017	0.000	0.000	0.000	0.000
17	A	14	GLY	0	0.035	0.042	12.093	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	15	THR	0	0.002	-0.006	10.945	0.160	0.160	0.000	0.000	0.000	0.000
19	A	16	TYR	0	-0.005	-0.021	12.810	0.018	0.018	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.879	-0.957	9.703	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.776	-0.888	8.149	-1.126	-1.126	0.000	0.000	0.000	0.000
22	A	19	PHE	0	-0.023	-0.026	8.658	0.079	0.079	0.000	0.000	0.000	0.000
23	A	20	LEU	0	-0.030	-0.018	11.048	0.105	0.105	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.939	-0.963	4.145	-0.342	-0.010	0.002	-0.093	-0.241	0.000
25	A	22	LEU	0	-0.020	-0.017	6.532	0.332	0.332	0.000	0.000	0.000	0.000
26	A	23	PHE	0	-0.068	-0.030	8.588	0.136	0.136	0.000	0.000	0.000	0.000
27	A	24	GLU	-1	-0.932	-0.979	9.926	0.482	0.482	0.000	0.000	0.000	0.000
28	A	25	LYS	1	0.913	0.953	5.102	-3.354	-3.354	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.015	0.019	8.339	0.087	0.087	0.000	0.000	0.000	0.000
30	A	27	TYR	0	-0.053	-0.033	9.263	0.016	0.016	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.900	-0.941	12.196	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	29	ASP	-1	-0.840	-0.916	14.573	0.224	0.224	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.928	0.952	14.441	-0.400	-0.400	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.898	-0.952	17.497	0.084	0.084	0.000	0.000	0.000	0.000
35	A	32	SER	0	-0.060	-0.034	19.654	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.002	0.005	15.654	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.010	0.019	19.066	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.938	0.970	21.511	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	36	SER	0	-0.039	-0.018	20.883	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	37	ASN	0	0.101	0.084	23.350	0.003	0.003	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.044	0.031	16.885	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.042	0.011	20.748	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	40	TYR	0	-0.021	-0.018	22.815	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.827	-0.870	19.174	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.013	0.021	18.429	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.063	-0.030	20.261	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	44	ARG	1	0.797	0.870	22.225	0.142	0.142	0.000	0.000	0.000	0.000
48	A	45	ASN	0	-0.018	0.001	16.433	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.025	-0.019	20.471	0.038	0.038	0.000	0.000	0.000	0.000
50	A	47	ASN	0	0.011	0.026	17.171	0.043	0.043	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.806	-0.914	20.540	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.852	-0.917	19.178	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	50	ALA	0	-0.005	-0.009	16.606	0.017	0.017	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.911	0.967	18.305	0.148	0.148	0.000	0.000	0.000	0.000
55	A	52	TYR	0	-0.009	-0.004	21.039	0.025	0.025	0.000	0.000	0.000	0.000
56	A	53	LYS	1	0.879	0.926	18.164	0.166	0.166	0.000	0.000	0.000	0.000
57	A	54	ILE	0	0.024	0.011	15.276	0.033	0.033	0.000	0.000	0.000	0.000
58	A	55	SER	0	-0.030	-0.014	18.428	0.029	0.029	0.000	0.000	0.000	0.000
59	A	56	MET	0	-0.035	-0.011	21.890	0.023	0.023	0.000	0.000	0.000	0.000
60	A	57	PHE	0	-0.020	0.000	16.274	0.017	0.017	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.018	-0.005	17.805	0.025	0.025	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.007	-0.001	20.896	0.014	0.014	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.047	-0.028	23.262	0.005	0.005	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.878	0.952	18.826	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	62	GLY	0	-0.016	-0.001	22.887	0.010	0.010	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.030	-0.008	22.189	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.836	-0.926	24.149	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	65	ILE	0	0.002	0.001	26.717	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.842	0.931	29.134	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	67	SER	0	-0.094	-0.077	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.834	0.906	30.171	0.019	0.019	0.000	0.000	0.000	0.000
72	A	69	THR	0	0.013	0.021	28.685	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	LYS	1	1.023	1.008	30.694	0.059	0.059	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.942	-0.973	32.226	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	72	GLY	0	-0.093	-0.053	34.240	0.002	0.002	0.000	0.000	0.000	0.000
76	A	73	THR	0	-0.016	-0.006	31.836	0.004	0.004	0.000	0.000	0.000	0.000
77	A	74	THR	0	0.070	0.036	31.730	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	LEU	0	0.118	0.042	26.643	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	76	PHE	0	0.031	-0.001	29.573	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	77	PHE	0	-0.013	-0.001	31.171	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	78	PRO	0	-0.008	0.002	26.554	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	79	LEU	0	0.014	0.027	28.192	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	80	PHE	0	0.025	-0.011	29.150	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	81	GLN	0	-0.061	-0.026	30.051	0.004	0.004	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.045	0.021	27.451	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.007	-0.003	27.869	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	84	GLY	0	-0.026	-0.014	29.628	0.005	0.005	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.030	-0.010	27.918	0.013	0.013	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.791	-0.882	26.798	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	87	ILE	0	0.031	0.017	29.458	0.005	0.005	0.000	0.000	0.000	0.000
91	A	88	THR	0	0.030	0.023	30.809	0.009	0.009	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.046	0.027	28.084	0.007	0.007	0.000	0.000	0.000	0.000
93	A	90	THR	0	-0.034	-0.036	29.012	0.003	0.003	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.061	-0.047	30.506	0.007	0.007	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.899	-0.960	29.853	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.026	0.017	25.524	0.006	0.006	0.000	0.000	0.000	0.000
97	A	94	CYS	0	-0.057	-0.011	29.713	0.007	0.007	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.898	0.948	32.980	0.022	0.022	0.000	0.000	0.000	0.000
99	A	96	ILE	0	0.040	0.025	28.825	0.006	0.006	0.000	0.000	0.000	0.000
100	A	97	PHE	0	-0.007	-0.022	26.799	0.005	0.005	0.000	0.000	0.000	0.000
101	A	98	LEU	0	-0.043	-0.022	32.141	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	GLU	-1	-0.900	-0.939	34.527	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.898	0.955	29.191	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	101	GLY	0	-0.025	-0.021	33.802	0.003	0.003	0.000	0.000	0.000	0.000
105	A	102	ALA	0	-0.013	0.006	32.524	0.000	0.000	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.814	-0.904	34.602	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.006	-0.006	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.073	-0.049	38.159	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.030	-0.003	38.179	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	LEU	0	-0.023	-0.014	39.139	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	108	TYR	0	0.027	0.020	33.462	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	LYS	1	0.965	0.945	37.814	0.031	0.031	0.000	0.000	0.000	0.000
113	A	110	PRO	0	0.003	0.022	35.623	0.002	0.002	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.001	-0.014	37.157	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	112	LYS	1	0.897	0.969	40.860	0.034	0.034	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.034	0.028	37.696	0.001	0.001	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.034	0.013	40.341	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.020	0.019	34.744	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	116	PHE	0	0.075	0.026	35.880	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.906	0.971	37.656	0.053	0.053	0.000	0.000	0.000	0.000
121	A	118	ASN	0	0.026	0.005	33.375	0.003	0.003	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.031	0.024	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	120	PHE	0	-0.077	-0.040	37.576	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	ASN	0	-0.024	-0.031	37.577	0.004	0.004	0.000	0.000	0.000	0.000
125	A	122	TYR	0	-0.051	-0.025	32.892	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	123	PHE	0	0.009	0.009	36.451	0.006	0.006	0.000	0.000	0.000	0.000
127	A	124	VAL	0	0.047	0.018	35.235	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.851	-0.924	38.409	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	126	GLU	-1	-0.716	-0.889	40.877	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	127	ASN	0	-0.028	-0.006	42.862	0.004	0.004	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.923	-0.974	36.871	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	129	MET	0	-0.043	-0.002	37.652	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	130	ILE	0	-0.018	0.003	40.030	0.003	0.003	0.000	0.000	0.000	0.000
134	A	131	PRO	0	-0.007	-0.005	38.354	0.003	0.003	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.069	0.032	35.562	0.003	0.003	0.000	0.000	0.000	0.000
136	A	133	TYR	0	-0.028	-0.045	38.650	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.935	0.963	42.076	0.029	0.029	0.000	0.000	0.000	0.000
138	A	135	LEU	0	-0.009	0.034	36.419	0.003	0.003	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.044	0.012	38.091	0.003	0.003	0.000	0.000	0.000	0.000
140	A	137	PHE	0	-0.030	-0.023	41.213	0.002	0.002	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.063	-0.044	43.389	0.003	0.003	0.000	0.000	0.000	0.000
142	A	139	GLN	0	-0.032	0.005	40.662	0.004	0.004	0.000	0.000	0.000	0.000
143	A	140	SER	0	0.000	0.027	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	141	GLY	0	0.066	0.023	45.306	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.029	-0.016	42.468	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.037	-0.026	43.692	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.001	-0.015	45.716	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.003	-0.001	48.051	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	146	ILE	0	0.017	0.016	47.402	0.001	0.001	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.862	0.938	48.095	0.027	0.027	0.000	0.000	0.000	0.000
151	A	148	ASP	-1	-0.767	-0.893	44.365	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.834	0.915	41.902	0.053	0.053	0.000	0.000	0.000	0.000
153	A	150	TRP	0	-0.040	-0.035	41.336	0.000	0.000	0.000	0.000	0.000	0.000
154	A	151	GLY	0	-0.008	0.008	48.256	0.001	0.001	0.000	0.000	0.000	0.000
155	A	152	LEU	0	-0.035	-0.011	46.365	0.001	0.001	0.000	0.000	0.000	0.000
156	A	153	THR	0	0.014	0.016	47.744	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	154	ALA	0	0.005	-0.009	45.193	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.043	0.017	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	156	GLU	-1	-0.915	-0.990	49.623	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	157	PHE	0	-0.024	-0.011	41.975	0.000	0.000	0.000	0.000	0.000	0.000
161	A	158	VAL	0	0.039	0.019	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	159	LYS	1	0.921	0.975	47.329	0.032	0.032	0.000	0.000	0.000	0.000
163	A	160	ARG	1	0.913	0.963	48.594	0.044	0.044	0.000	0.000	0.000	0.000
164	A	161	CYS	0	-0.023	0.023	44.829	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	162	GLN	0	0.030	0.000	46.284	0.003	0.003	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.839	0.932	40.810	0.059	0.059	0.000	0.000	0.000	0.000
167	A	164	PRO	0	0.059	0.030	46.890	0.002	0.002	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.004	-0.002	46.261	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	ALA	0	0.022	0.006	44.725	0.002	0.002	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.014	-0.003	46.699	0.002	0.002	0.000	0.000	0.000	0.000
171	A	168	LYS	1	0.895	0.952	49.927	0.026	0.026	0.000	0.000	0.000	0.000
172	A	169	MET	0	-0.014	-0.010	45.854	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	MET	0	-0.031	-0.003	47.117	0.001	0.001	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.927	-0.969	49.582	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	172	ASP	-1	-0.869	-0.929	52.042	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	173	TYR	0	-0.083	-0.059	46.673	0.002	0.002	0.000	0.000	0.000	0.000
177	A	174	ILE	0	0.013	-0.006	51.342	0.002	0.002	0.000	0.000	0.000	0.000
178	A	175	LYS	1	0.948	0.980	53.506	0.019	0.019	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.909	0.967	50.366	0.017	0.017	0.000	0.000	0.000	0.000
180	A	177	TYR	0	-0.028	-0.027	49.595	0.001	0.001	0.000	0.000	0.000	0.000
181	A	178	ASN	0	-0.022	-0.001	54.473	0.000	0.000	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.012	-0.001	50.781	0.000	0.000	0.000	0.000	0.000	0.000
183	A	180	LYS	1	0.899	0.943	55.180	0.017	0.017	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.874	-0.945	54.287	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	182	NME	0	-0.008	0.013	53.620	0.001	0.001	0.000	0.000	0.000	0.000

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