FMO DATABASE

FMODB ID: 721GK

Calculation Name: 2C46-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C46

Chain ID: A

ChEMBL ID:

UniProt ID: O60942

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	OptAll
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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2539748.636146
FMO2-HF: Nuclear repulsion	2455126.779933
FMO2-HF: Total energy	-84621.856213
FMO2-MP2: Total energy	-84864.363138

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5:ASN)

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.
-32.527	-24.355	13.276	-9.191	-12.257	-0.032

Interaction energy analysis for fragmet #1(A:-5:ASN)

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 : -0.017

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	-3	TYR	0	-0.005	0.031	2.744	-6.959	-2.885	0.563	-1.953	-2.683	0.014
4	A	-2	PHE	0	0.001	-0.003	2.320	-2.762	-1.279	1.998	-0.861	-2.621	0.003
5	A	-1	GLN	0	-0.014	0.007	4.148	-2.071	-1.935	0.000	-0.057	-0.078	0.000
6	A	0	SER	0	0.020	0.000	7.409	0.554	0.554	0.000	0.000	0.000	0.000
7	A	1	MET	0	0.020	0.031	10.400	0.282	0.282	0.000	0.000	0.000	0.000
8	A	2	ALA	0	-0.025	-0.005	12.345	0.062	0.062	0.000	0.000	0.000	0.000
9	A	3	HIS	0	0.084	0.046	14.245	0.014	0.014	0.000	0.000	0.000	0.000
10	A	4	ASN	0	-0.044	-0.026	9.391	0.045	0.045	0.000	0.000	0.000	0.000
11	A	5	LYS	1	1.002	1.005	13.075	-0.523	-0.523	0.000	0.000	0.000	0.000
12	A	6	ILE	0	0.009	0.005	14.510	0.189	0.189	0.000	0.000	0.000	0.000
13	A	7	PRO	0	-0.017	-0.017	14.271	-0.088	-0.088	0.000	0.000	0.000	0.000
14	A	8	PRO	0	0.080	0.049	17.177	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.806	0.883	20.628	-0.325	-0.325	0.000	0.000	0.000	0.000
16	A	10	TRP	0	-0.039	-0.016	15.142	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	11	LEU	0	-0.011	-0.013	19.709	0.013	0.013	0.000	0.000	0.000	0.000
18	A	12	ASN	0	0.067	0.028	21.290	0.022	0.022	0.000	0.000	0.000	0.000
19	A	13	CYS	0	-0.044	0.029	20.904	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	14	PRO	0	0.039	0.031	21.806	0.027	0.027	0.000	0.000	0.000	0.000
21	A	15	ARG	1	0.801	0.884	19.231	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	16	ARG	1	0.888	0.925	19.242	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	17	GLY	0	0.056	0.033	21.464	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	18	GLN	0	-0.025	-0.002	24.147	0.005	0.005	0.000	0.000	0.000	0.000
25	A	19	PRO	0	0.002	-0.020	24.651	0.020	0.020	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.061	0.048	25.751	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	21	ALA	0	0.032	0.016	27.277	0.003	0.003	0.000	0.000	0.000	0.000
28	A	22	GLY	0	-0.031	-0.008	28.181	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	23	ARG	1	0.834	0.918	25.604	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	24	PHE	0	0.071	0.019	21.914	0.016	0.016	0.000	0.000	0.000	0.000
31	A	25	LEU	0	-0.032	-0.024	19.317	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	26	PRO	0	0.017	0.025	19.615	0.067	0.067	0.000	0.000	0.000	0.000
33	A	27	LEU	0	-0.033	-0.030	14.769	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	28	LYS	1	0.840	0.944	16.689	-0.605	-0.605	0.000	0.000	0.000	0.000
35	A	29	THR	0	-0.047	-0.025	11.224	0.146	0.146	0.000	0.000	0.000	0.000
36	A	30	MET	0	0.013	0.027	10.736	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.007	-0.006	10.387	0.381	0.381	0.000	0.000	0.000	0.000
38	A	32	GLY	0	0.036	0.000	8.832	-0.321	-0.321	0.000	0.000	0.000	0.000
39	A	33	PRO	0	0.015	-0.017	9.827	0.025	0.025	0.000	0.000	0.000	0.000
40	A	34	ARG	1	0.851	0.927	8.256	-0.759	-0.759	0.000	0.000	0.000	0.000
41	A	35	TYR	0	-0.026	-0.030	8.651	-0.315	-0.315	0.000	0.000	0.000	0.000
42	A	36	ASP	-1	-0.767	-0.862	13.474	0.465	0.465	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.027	-0.008	16.298	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	38	GLN	0	-0.024	-0.016	14.820	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.018	0.005	16.330	0.004	0.004	0.000	0.000	0.000	0.000
46	A	40	ALA	0	0.066	0.051	19.117	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	41	GLU	-1	-0.812	-0.911	20.561	0.297	0.297	0.000	0.000	0.000	0.000
48	A	42	GLU	-1	-0.803	-0.888	21.582	0.323	0.323	0.000	0.000	0.000	0.000
49	A	43	ASN	0	-0.043	-0.034	20.825	0.030	0.030	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.754	0.871	17.139	-0.266	-0.266	0.000	0.000	0.000	0.000
51	A	45	PHE	0	0.016	-0.021	15.580	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	46	HIS	1	0.850	0.909	12.345	-0.369	-0.369	0.000	0.000	0.000	0.000
53	A	47	PRO	0	0.082	0.033	8.337	-0.088	-0.088	0.000	0.000	0.000	0.000
54	A	48	SER	0	0.024	0.010	11.510	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	49	MET	0	-0.033	0.005	13.894	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	50	LEU	0	0.027	0.019	13.683	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	51	SER	0	-0.013	-0.033	14.095	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	52	ASN	0	0.022	0.006	16.161	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	53	TYR	0	0.023	0.019	19.110	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	54	LEU	0	0.030	0.025	16.857	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.850	0.915	16.494	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	56	SER	0	-0.081	-0.049	22.086	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	57	LEU	0	-0.029	-0.016	23.657	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	58	LYS	1	0.875	0.936	24.893	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	59	VAL	0	0.012	0.018	23.473	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	60	LYS	1	0.821	0.908	17.612	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	61	MET	0	0.004	0.035	16.200	0.051	0.051	0.000	0.000	0.000	0.000
68	A	62	GLY	0	0.059	0.030	17.528	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	63	LEU	0	-0.054	-0.017	15.161	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	64	LEU	0	0.004	-0.002	10.757	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	65	VAL	0	-0.004	-0.006	13.236	0.097	0.097	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.729	-0.808	8.810	2.853	2.853	0.000	0.000	0.000	0.000
73	A	67	LEU	0	0.015	-0.003	12.355	0.026	0.026	0.000	0.000	0.000	0.000
74	A	68	THR	0	-0.092	-0.055	10.415	0.018	0.018	0.000	0.000	0.000	0.000
75	A	69	ASN	0	0.039	0.001	10.998	0.231	0.231	0.000	0.000	0.000	0.000
76	A	70	THR	0	0.017	0.006	7.781	0.054	0.054	0.000	0.000	0.000	0.000
77	A	71	SER	0	0.045	0.019	2.720	-1.991	-0.814	0.284	-0.641	-0.820	-0.002
78	A	72	ARG	1	0.910	0.946	3.824	2.606	3.055	0.013	-0.159	-0.303	-0.001
79	A	73	PHE	0	0.012	0.028	6.249	-0.460	-0.460	0.000	0.000	0.000	0.000
80	A	74	TYR	0	-0.006	-0.045	5.989	-0.958	-0.958	0.000	0.000	0.000	0.000
81	A	75	ASP	-1	-0.760	-0.855	1.825	-17.801	-18.709	10.188	-4.911	-4.369	-0.049
82	A	76	ARG	1	0.853	0.899	2.931	-4.514	-3.051	0.228	-0.483	-1.209	0.003
83	A	77	ASN	0	0.003	-0.018	3.309	1.064	1.362	0.002	-0.126	-0.174	0.000
84	A	78	ASP	-1	-0.887	-0.974	5.145	0.704	0.704	0.000	0.000	0.000	0.000
85	A	79	ILE	0	-0.036	-0.017	7.210	0.325	0.325	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.838	-0.899	7.027	-0.624	-0.624	0.000	0.000	0.000	0.000
87	A	81	LYS	1	0.826	0.937	9.088	0.598	0.598	0.000	0.000	0.000	0.000
88	A	82	GLU	-1	-0.812	-0.870	10.985	-0.096	-0.096	0.000	0.000	0.000	0.000
89	A	83	GLY	0	0.015	0.012	13.164	0.086	0.086	0.000	0.000	0.000	0.000
90	A	84	ILE	0	-0.075	-0.025	12.677	0.079	0.079	0.000	0.000	0.000	0.000
91	A	85	LYS	1	0.975	0.978	11.825	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	86	TYR	0	-0.014	-0.032	7.237	0.370	0.370	0.000	0.000	0.000	0.000
93	A	87	ILE	0	-0.040	-0.030	10.572	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	88	LYS	1	0.746	0.887	7.304	-2.878	-2.878	0.000	0.000	0.000	0.000
95	A	89	LEU	0	-0.014	-0.009	11.055	-0.138	-0.138	0.000	0.000	0.000	0.000
96	A	90	GLN	0	0.016	0.000	9.948	0.210	0.210	0.000	0.000	0.000	0.000
97	A	91	CYS	0	-0.031	-0.001	14.086	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	92	LYS	1	0.832	0.904	17.622	-0.346	-0.346	0.000	0.000	0.000	0.000
99	A	93	GLY	0	0.027	0.019	19.300	0.032	0.032	0.000	0.000	0.000	0.000
100	A	94	HIS	0	0.036	0.004	19.975	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	95	GLY	0	0.025	0.019	21.910	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.801	-0.875	23.559	0.362	0.362	0.000	0.000	0.000	0.000
103	A	97	CYS	0	0.000	0.027	23.468	0.043	0.043	0.000	0.000	0.000	0.000
104	A	98	PRO	0	-0.027	-0.007	21.377	0.009	0.009	0.000	0.000	0.000	0.000
105	A	99	THR	0	0.017	-0.011	23.069	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	100	THR	0	0.047	0.006	24.863	0.013	0.013	0.000	0.000	0.000	0.000
107	A	101	GLU	-1	-0.781	-0.856	23.261	0.341	0.341	0.000	0.000	0.000	0.000
108	A	102	ASN	0	-0.015	0.011	19.858	0.027	0.027	0.000	0.000	0.000	0.000
109	A	103	THR	0	0.058	0.028	21.627	0.031	0.031	0.000	0.000	0.000	0.000
110	A	104	GLU	-1	-0.759	-0.855	24.287	0.246	0.246	0.000	0.000	0.000	0.000
111	A	105	THR	0	-0.063	-0.048	18.511	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	106	PHE	0	0.001	-0.013	19.313	0.020	0.020	0.000	0.000	0.000	0.000
113	A	107	ILE	0	0.061	0.039	21.300	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	108	ARG	1	0.812	0.872	22.995	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	109	LEU	0	-0.062	-0.015	16.411	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	110	CYS	0	0.022	0.007	20.663	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.811	-0.889	22.390	0.169	0.169	0.000	0.000	0.000	0.000
118	A	112	ARG	1	0.827	0.913	19.191	-0.266	-0.266	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.032	-0.022	17.967	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	114	ASN	0	-0.003	0.014	23.253	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.833	-0.934	25.955	0.121	0.121	0.000	0.000	0.000	0.000
122	A	116	ARG	1	0.791	0.909	21.152	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	117	ASN	0	0.021	0.002	27.882	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	118	PRO	0	-0.014	0.009	26.936	0.001	0.001	0.000	0.000	0.000	0.000
125	A	119	PRO	0	0.017	0.011	26.544	0.004	0.004	0.000	0.000	0.000	0.000
126	A	120	GLU	-1	-0.828	-0.917	20.444	0.053	0.053	0.000	0.000	0.000	0.000
127	A	121	LEU	0	-0.028	-0.007	21.052	0.023	0.023	0.000	0.000	0.000	0.000
128	A	122	ILE	0	0.001	0.000	18.824	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	123	GLY	0	0.011	-0.008	16.733	0.001	0.001	0.000	0.000	0.000	0.000
130	A	124	VAL	0	-0.008	-0.008	16.985	0.049	0.049	0.000	0.000	0.000	0.000
131	A	125	HIS	0	0.034	0.036	11.179	0.136	0.136	0.000	0.000	0.000	0.000
132	A	126	CYM	-1	-0.789	-0.749	14.967	0.882	0.882	0.000	0.000	0.000	0.000
133	A	127	THR	0	-0.015	-0.020	14.807	0.096	0.096	0.000	0.000	0.000	0.000
134	A	128	HIS	0	0.025	-0.013	16.075	0.052	0.052	0.000	0.000	0.000	0.000
135	A	129	GLY	0	0.057	0.015	18.907	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	130	PHE	0	0.014	-0.031	19.861	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	131	ASN	0	0.053	0.042	22.818	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	132	ARG	1	0.940	0.955	18.292	-0.671	-0.671	0.000	0.000	0.000	0.000
139	A	133	THR	0	-0.030	-0.111	19.340	0.001	0.001	0.000	0.000	0.000	0.000
140	A	134	GLY	0	0.049	0.015	20.848	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	135	PHE	0	0.032	0.010	23.814	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	136	LEU	0	0.001	-0.005	19.437	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	137	ILE	0	-0.017	-0.002	22.127	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	138	CYS	0	-0.037	-0.024	25.156	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	139	ALA	0	0.056	0.034	26.325	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	140	PHE	0	-0.048	-0.026	25.284	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	141	LEU	0	-0.041	-0.035	27.823	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	142	VAL	0	0.031	0.035	30.702	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	143	GLU	-1	-0.862	-0.914	29.422	0.253	0.253	0.000	0.000	0.000	0.000
150	A	144	LYS	1	0.791	0.884	28.823	-0.191	-0.191	0.000	0.000	0.000	0.000
151	A	145	MET	0	-0.116	-0.055	30.251	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	146	ASP	-1	-0.893	-0.925	33.480	0.134	0.134	0.000	0.000	0.000	0.000
153	A	147	TRP	0	-0.057	-0.030	32.959	0.001	0.001	0.000	0.000	0.000	0.000
154	A	148	SER	0	0.029	-0.008	35.895	0.005	0.005	0.000	0.000	0.000	0.000
155	A	149	ILE	0	0.034	0.007	31.631	0.012	0.012	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.793	-0.884	34.526	0.190	0.190	0.000	0.000	0.000	0.000
157	A	151	ALA	0	0.011	0.017	36.208	0.007	0.007	0.000	0.000	0.000	0.000
158	A	152	ALA	0	-0.018	0.010	31.279	0.008	0.008	0.000	0.000	0.000	0.000
159	A	153	VAL	0	0.024	-0.002	31.091	0.019	0.019	0.000	0.000	0.000	0.000
160	A	154	ALA	0	0.010	0.015	32.115	0.012	0.012	0.000	0.000	0.000	0.000
161	A	155	THR	0	-0.027	-0.028	30.985	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	156	PHE	0	-0.030	-0.011	23.835	0.015	0.015	0.000	0.000	0.000	0.000
163	A	157	ALA	0	0.010	-0.010	28.838	0.017	0.017	0.000	0.000	0.000	0.000
164	A	158	GLN	0	-0.051	-0.019	31.102	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	159	ALA	0	-0.042	-0.011	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	160	ARG	1	0.748	0.853	21.113	-0.499	-0.499	0.000	0.000	0.000	0.000
167	A	161	PRO	0	0.067	0.061	27.003	0.015	0.015	0.000	0.000	0.000	0.000
168	A	162	PRO	0	-0.021	-0.024	27.654	0.020	0.020	0.000	0.000	0.000	0.000
169	A	163	GLY	0	0.046	0.022	28.407	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.088	-0.040	26.432	0.031	0.031	0.000	0.000	0.000	0.000
171	A	165	TYR	0	0.052	0.004	24.447	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	166	LYS	1	0.833	0.933	26.187	-0.386	-0.386	0.000	0.000	0.000	0.000
173	A	167	GLY	0	0.060	0.025	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	168	ASP	-1	-0.781	-0.907	29.673	0.310	0.310	0.000	0.000	0.000	0.000
175	A	169	TYR	0	-0.081	-0.084	22.871	0.025	0.025	0.000	0.000	0.000	0.000
176	A	170	LEU	0	-0.014	0.000	29.093	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	171	LYS	1	0.927	0.973	32.016	-0.211	-0.211	0.000	0.000	0.000	0.000
178	A	172	GLU	-1	-0.773	-0.854	28.980	0.265	0.265	0.000	0.000	0.000	0.000
179	A	173	LEU	0	-0.051	-0.026	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	174	PHE	0	0.055	0.011	31.747	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.831	0.902	32.034	-0.241	-0.241	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.711	0.848	27.007	-0.317	-0.317	0.000	0.000	0.000	0.000
183	A	177	TYR	0	-0.076	-0.090	29.512	0.003	0.003	0.000	0.000	0.000	0.000
184	A	178	GLY	0	0.035	0.018	35.805	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	179	ASP	-1	-0.824	-0.895	38.948	0.146	0.146	0.000	0.000	0.000	0.000
186	A	180	ILE	0	-0.059	-0.047	37.222	0.009	0.009	0.000	0.000	0.000	0.000
187	A	181	GLU	-1	-0.933	-0.980	39.379	0.161	0.161	0.000	0.000	0.000	0.000
188	A	182	GLU	-1	-0.971	-0.978	41.659	0.141	0.141	0.000	0.000	0.000	0.000
189	A	183	ALA	0	-0.059	-0.010	36.394	0.006	0.006	0.000	0.000	0.000	0.000
190	A	184	PRO	0	-0.026	-0.008	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	185	PRO	0	-0.013	-0.010	36.728	0.007	0.007	0.000	0.000	0.000	0.000
192	A	186	PRO	0	0.000	-0.022	33.113	0.007	0.007	0.000	0.000	0.000	0.000
193	A	187	PRO	0	-0.033	0.013	31.931	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	188	LEU	0	0.002	-0.009	34.064	0.007	0.007	0.000	0.000	0.000	0.000
195	A	189	LEU	0	-0.005	0.005	29.879	0.008	0.008	0.000	0.000	0.000	0.000
196	A	190	PRO	0	-0.018	-0.011	28.972	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	191	ASP	-1	-0.869	-0.953	30.086	0.293	0.293	0.000	0.000	0.000	0.000
198	A	192	TRP	0	0.036	0.015	23.445	0.024	0.024	0.000	0.000	0.000	0.000
199	A	193	CYS	0	-0.137	-0.060	26.037	0.033	0.033	0.000	0.000	0.000	0.000
200	A	194	PHE	0	0.050	0.021	27.801	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	195	GLU	-1	-0.950	-0.984	27.773	0.342	0.342	0.000	0.000	0.000	0.000
202	A	196	ASP	-1	-0.818	-0.918	29.000	0.251	0.251	0.000	0.000	0.000	0.000
203	A	197	ASP	-1	-0.908	-0.947	27.192	0.358	0.358	0.000	0.000	0.000	0.000
204	A	198	GLU	-1	-0.998	-0.990	28.406	0.226	0.226	0.000	0.000	0.000	0.000
205	A	199	ASP	-1	-1.018	-0.984	26.948	0.367	0.367	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)