FMO DATABASE

FMODB ID: 2NK6R

Calculation Name: 4MX8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MX8

Chain ID: A

ChEMBL ID:

UniProt ID: D1BRG9

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3953993.874127
FMO2-HF: Nuclear repulsion	3843005.057295
FMO2-HF: Total energy	-110988.816832
FMO2-MP2: Total energy	-111317.814117

3D Structure Molmil

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:12:PRO)

Summations of interaction energy for fragment #1(A:12:PRO)

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.
-3.774	-1.645	-0.027	-1.045	-1.057	-0.001

Interaction energy analysis for fragmet #1(A:12:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.053

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	14	THR	0	0.011	0.014	3.840	-2.446	-0.431	-0.026	-1.042	-0.947	-0.001
4	A	15	ALA	0	-0.039	-0.022	7.068	0.424	0.424	0.000	0.000	0.000	0.000
5	A	16	SER	0	-0.052	-0.044	10.451	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	17	TYR	0	-0.016	-0.004	13.659	0.074	0.074	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.017	0.004	16.502	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	19	TRP	0	-0.053	-0.026	18.947	0.020	0.020	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.882	-0.946	23.191	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	21	ARG	1	0.922	0.984	23.836	0.152	0.152	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.066	0.014	26.709	0.008	0.008	0.000	0.000	0.000	0.000
12	A	23	THR	0	-0.080	-0.042	29.118	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.044	-0.012	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	25	THR	0	0.012	-0.006	30.679	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.947	-0.964	32.771	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.887	-0.954	33.982	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	28	GLY	0	-0.042	-0.027	35.633	0.004	0.004	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.026	-0.006	37.234	0.003	0.003	0.000	0.000	0.000	0.000
19	A	30	ASP	-1	-0.945	-0.973	37.676	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	31	PRO	0	-0.027	-0.001	33.965	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	32	VAL	0	-0.010	-0.011	33.868	0.005	0.005	0.000	0.000	0.000	0.000
22	A	33	TYR	0	-0.031	-0.012	29.957	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.956	-0.982	28.563	-0.104	-0.104	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.952	-0.970	23.871	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	36	THR	0	-0.075	-0.033	20.964	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.016	-0.027	16.662	0.015	0.015	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.020	-0.005	14.554	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.886	-0.918	10.815	-0.556	-0.556	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.005	0.007	10.419	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	41	PRO	0	0.029	0.011	6.635	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	42	VAL	0	-0.045	-0.040	5.148	0.386	0.386	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.978	-0.983	5.126	-0.216	-0.102	-0.001	-0.003	-0.110	0.000
33	A	44	PRO	0	-0.053	-0.004	7.076	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	45	GLN	0	-0.045	-0.050	8.840	0.141	0.141	0.000	0.000	0.000	0.000
35	A	46	ARG	1	0.818	0.901	10.795	0.297	0.297	0.000	0.000	0.000	0.000
36	A	47	ILE	0	0.054	0.043	13.058	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.025	-0.008	15.307	0.040	0.040	0.000	0.000	0.000	0.000
38	A	49	VAL	0	-0.002	0.002	18.643	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	50	PHE	0	-0.016	-0.029	20.880	0.012	0.012	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.873	-0.932	23.471	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	52	MET	0	-0.002	-0.007	24.072	0.003	0.003	0.000	0.000	0.000	0.000
42	A	53	ALA	0	0.013	0.022	25.774	0.008	0.008	0.000	0.000	0.000	0.000
43	A	54	ALA	0	0.013	-0.005	20.312	0.009	0.009	0.000	0.000	0.000	0.000
44	A	55	LEU	0	-0.032	-0.009	20.780	0.003	0.003	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.732	-0.835	21.948	0.004	0.004	0.000	0.000	0.000	0.000
46	A	57	THR	0	0.019	-0.008	19.814	0.010	0.010	0.000	0.000	0.000	0.000
47	A	58	ILE	0	-0.023	-0.013	16.461	0.015	0.015	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.054	0.029	18.467	0.015	0.015	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.049	-0.017	20.929	0.016	0.016	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.088	-0.039	17.306	0.017	0.017	0.000	0.000	0.000	0.000
51	A	62	GLY	0	-0.039	-0.019	17.306	0.033	0.033	0.000	0.000	0.000	0.000
52	A	63	GLY	0	-0.037	-0.010	15.693	0.002	0.002	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.939	-0.973	16.187	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	65	ILE	0	-0.067	-0.022	16.787	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	66	ALA	0	0.034	0.010	16.935	0.009	0.009	0.000	0.000	0.000	0.000
56	A	67	GLY	0	0.022	-0.006	18.993	0.006	0.006	0.000	0.000	0.000	0.000
57	A	68	ALA	0	0.035	0.013	21.351	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	69	PRO	0	-0.054	0.007	24.154	0.002	0.002	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.085	0.026	25.710	0.008	0.008	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.968	-0.974	28.961	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.125	-0.075	30.283	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.004	0.009	26.842	0.002	0.002	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.041	-0.014	29.215	0.003	0.003	0.000	0.000	0.000	0.000
64	A	75	ASP	-1	-0.826	-0.916	30.577	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	76	TYR	0	-0.092	-0.083	29.915	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	LEU	0	-0.034	-0.015	26.289	0.004	0.004	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.963	-0.979	26.241	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.943	-0.965	25.857	0.007	0.007	0.000	0.000	0.000	0.000
69	A	80	TYR	0	-0.044	-0.013	21.891	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.068	-0.031	21.483	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.068	0.038	19.637	0.009	0.009	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.963	-0.982	21.603	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.995	-1.003	21.409	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.005	0.011	22.327	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	86	PHE	0	-0.040	-0.015	19.998	0.007	0.007	0.000	0.000	0.000	0.000
76	A	87	ASN	0	0.023	-0.004	24.516	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.020	-0.007	23.493	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.036	0.012	25.453	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.002	-0.016	28.741	0.008	0.008	0.000	0.000	0.000	0.000
80	A	91	LEU	0	0.029	-0.002	28.972	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.021	-0.021	29.792	0.000	0.000	0.000	0.000	0.000	0.000
82	A	93	GLU	-1	-0.966	-0.973	30.373	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.046	0.028	25.715	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	ASP	-1	-0.865	-0.942	27.243	-0.119	-0.119	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.018	-0.008	24.510	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	97	ILE	0	-0.059	-0.025	24.345	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.033	-0.005	24.776	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	99	ILE	0	0.015	-0.009	20.205	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.895	-0.942	20.080	-0.292	-0.292	0.000	0.000	0.000	0.000
90	A	101	ALA	0	-0.061	-0.032	19.761	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	102	GLN	0	-0.073	-0.028	19.254	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.125	-0.058	15.091	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	104	PRO	0	0.009	0.016	14.535	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.812	-0.904	9.398	-0.754	-0.754	0.000	0.000	0.000	0.000
95	A	106	LEU	0	-0.021	-0.007	11.448	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	107	ILE	0	-0.017	0.004	13.470	0.061	0.061	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.005	-0.010	16.795	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.024	0.015	19.137	0.017	0.017	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.053	0.011	22.669	0.002	0.002	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.004	-0.006	25.493	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.839	0.915	29.230	0.050	0.050	0.000	0.000	0.000	0.000
102	A	113	SER	0	0.055	0.028	26.159	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.080	-0.020	26.302	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	115	GLY	0	0.056	0.002	26.581	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.035	-0.010	25.903	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	117	TRP	0	-0.034	-0.025	19.816	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	118	ALA	0	-0.017	-0.021	22.710	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.905	-0.950	23.455	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.011	-0.008	20.901	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	121	ASN	0	0.001	-0.005	18.103	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-1.003	-0.993	18.442	-0.277	-0.277	0.000	0.000	0.000	0.000
112	A	123	ILE	0	-0.093	-0.025	18.036	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.005	-0.001	14.210	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	125	PRO	0	-0.019	0.008	11.598	0.055	0.055	0.000	0.000	0.000	0.000
115	A	126	THR	0	0.036	0.008	14.866	0.018	0.018	0.000	0.000	0.000	0.000
116	A	127	ILE	0	-0.016	-0.001	15.190	0.005	0.005	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.734	-0.849	18.428	-0.102	-0.102	0.000	0.000	0.000	0.000
118	A	129	LEU	0	-0.035	-0.005	18.592	0.008	0.008	0.000	0.000	0.000	0.000
119	A	130	SER	0	0.007	-0.038	22.638	0.016	0.016	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.052	-0.011	26.233	0.003	0.003	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.880	0.924	22.705	0.087	0.087	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.001	0.009	29.198	0.006	0.006	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.048	-0.026	31.537	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.034	0.001	30.571	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.029	-0.005	29.752	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	ASP	-1	-0.843	-0.901	28.594	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.008	-0.007	26.012	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.013	-0.001	24.875	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.884	-0.926	24.382	0.045	0.045	0.000	0.000	0.000	0.000
130	A	141	GLN	0	-0.033	-0.017	22.337	0.004	0.004	0.000	0.000	0.000	0.000
131	A	142	ASN	0	0.001	-0.011	20.491	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.004	-0.009	19.366	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.007	-0.009	18.404	0.025	0.025	0.000	0.000	0.000	0.000
134	A	145	PHE	0	-0.072	-0.039	13.473	0.036	0.036	0.000	0.000	0.000	0.000
135	A	146	LEU	0	0.036	0.008	14.643	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	GLY	0	0.078	0.040	14.204	0.012	0.012	0.000	0.000	0.000	0.000
137	A	148	LYS	1	0.880	0.955	11.249	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.070	-0.032	10.160	0.089	0.089	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.026	0.003	9.487	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	151	GLY	0	-0.029	0.017	10.458	0.079	0.079	0.000	0.000	0.000	0.000
141	A	152	ALA	0	0.014	0.007	11.171	0.011	0.011	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.898	-0.970	12.526	0.467	0.467	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.048	-0.028	16.374	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.847	-0.931	17.556	0.226	0.226	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.021	0.007	18.574	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-1.003	-1.002	20.431	0.154	0.154	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.037	-0.019	22.589	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.011	0.000	22.795	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.000	0.017	23.078	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.004	0.006	26.383	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	162	GLU	-1	-0.869	-0.889	28.260	0.047	0.047	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.022	-0.006	27.217	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.995	-0.982	30.449	0.043	0.043	0.000	0.000	0.000	0.000
154	A	165	ALA	0	-0.032	-0.023	32.271	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	166	GLY	0	0.053	0.025	33.686	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.012	-0.009	32.544	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.067	-0.033	36.060	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.954	-0.969	38.085	0.028	0.028	0.000	0.000	0.000	0.000
159	A	170	ALA	0	0.039	0.010	39.117	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	171	LYS	1	0.872	0.939	38.354	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	172	ALA	0	-0.035	0.001	42.001	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	ALA	0	0.026	0.012	43.794	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	VAL	0	-0.009	-0.013	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	175	THR	0	-0.078	-0.050	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-1.001	-0.998	48.054	0.015	0.015	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.053	-0.018	49.436	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	SER	0	-0.020	-0.007	50.704	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	179	GLY	0	-0.030	-0.007	51.679	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.008	0.002	52.069	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.055	0.003	49.591	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	LEU	0	-0.032	-0.020	49.315	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.048	0.029	45.742	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ILE	0	-0.033	-0.015	46.751	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	MET	0	-0.001	0.002	40.570	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	186	VAL	0	-0.018	-0.008	45.905	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	SER	0	-0.063	-0.054	45.988	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.049	0.028	47.733	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	GLY	0	-0.082	-0.042	50.417	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	GLN	0	-0.019	0.004	50.749	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	LEU	0	0.040	0.007	50.541	0.000	0.000	0.000	0.000	0.000	0.000
181	A	192	SER	0	-0.002	0.005	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.020	0.008	48.014	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.025	-0.006	42.463	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.011	-0.002	44.277	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	PRO	0	0.017	0.015	42.984	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	197	ASN	0	-0.027	-0.018	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.040	-0.009	41.194	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.031	-0.024	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.010	-0.022	33.718	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.842	-0.923	35.295	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	202	PRO	0	0.042	0.036	32.668	0.004	0.004	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.855	0.925	34.731	0.049	0.049	0.000	0.000	0.000	0.000
193	A	204	GLY	0	-0.027	-0.013	36.859	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	ALA	0	0.021	0.007	34.623	0.003	0.003	0.000	0.000	0.000	0.000
195	A	206	ARG	1	0.876	0.958	34.806	0.040	0.040	0.000	0.000	0.000	0.000
196	A	207	GLY	0	-0.007	-0.006	36.837	0.002	0.002	0.000	0.000	0.000	0.000
197	A	208	GLY	0	0.034	0.018	39.876	0.002	0.002	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.022	0.034	34.579	0.003	0.003	0.000	0.000	0.000	0.000
199	A	210	ILE	0	0.039	0.007	38.436	0.003	0.003	0.000	0.000	0.000	0.000
200	A	211	TYR	0	-0.060	-0.049	41.380	0.003	0.003	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.850	-0.944	38.571	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.023	0.003	34.846	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	PHE	0	0.020	-0.010	35.844	0.004	0.004	0.000	0.000	0.000	0.000
204	A	215	GLY	0	-0.020	0.006	40.418	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	VAL	0	0.023	0.026	43.387	0.001	0.001	0.000	0.000	0.000	0.000
206	A	217	GLN	0	0.005	0.000	46.120	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	PRO	0	-0.002	-0.004	47.199	0.000	0.000	0.000	0.000	0.000	0.000
208	A	219	VAL	0	-0.026	-0.005	49.746	0.000	0.000	0.000	0.000	0.000	0.000
209	A	220	LEU	0	-0.046	-0.026	52.249	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.961	-0.987	51.543	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	222	ASP	-1	-0.875	-0.944	50.648	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	223	ILE	0	0.004	0.002	48.636	0.000	0.000	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.983	1.001	43.131	0.021	0.021	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.017	-0.004	49.675	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	226	ALA	0	-0.058	-0.025	52.929	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	THR	0	-0.033	-0.026	50.245	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	HIS	0	-0.028	-0.003	53.261	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.043	-0.018	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-1.000	-0.996	49.710	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	231	PRO	0	-0.037	-0.032	50.838	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.007	0.019	52.195	0.001	0.001	0.000	0.000	0.000	0.000
222	A	233	SER	0	-0.037	-0.049	54.672	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	PHE	0	0.064	0.010	55.413	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	GLU	-1	-0.863	-0.926	58.410	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	236	PHE	0	0.008	0.020	53.895	0.001	0.001	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.014	-0.013	53.341	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	LEU	0	0.017	0.013	57.180	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.954	-0.966	60.366	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	240	HIS	1	0.776	0.875	56.910	0.008	0.008	0.000	0.000	0.000	0.000
230	A	241	ASP	-1	-0.788	-0.820	58.135	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	242	PRO	0	-0.021	0.000	53.142	0.001	0.001	0.000	0.000	0.000	0.000
232	A	243	GLN	0	-0.021	-0.018	54.392	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	TRP	0	0.013	0.004	50.147	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	LEU	0	-0.039	-0.019	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	246	TRP	0	0.031	0.019	44.162	0.000	0.000	0.000	0.000	0.000	0.000
236	A	247	VAL	0	0.004	-0.007	46.641	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	248	VAL	0	0.042	0.029	40.666	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	ASP	-1	-0.806	-0.921	43.732	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	250	ARG	1	0.943	0.945	41.396	0.031	0.031	0.000	0.000	0.000	0.000
240	A	251	ASP	-1	-0.769	-0.865	42.093	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.047	-0.020	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	253	ALA	0	-0.016	-0.007	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	254	THR	0	-0.055	-0.038	38.190	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	255	GLY	0	0.012	0.028	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.032	-0.003	41.961	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.941	-0.971	45.032	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	258	GLY	0	-0.069	-0.042	47.862	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	ALA	0	0.025	0.032	48.137	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	GLN	0	-0.067	-0.045	50.269	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.041	0.013	49.079	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	ALA	0	0.069	0.020	48.003	0.001	0.001	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.951	0.970	49.927	0.005	0.005	0.000	0.000	0.000	0.000
253	A	264	VAL	0	-0.026	-0.020	52.137	0.001	0.001	0.000	0.000	0.000	0.000
254	A	265	VAL	0	-0.005	0.018	52.046	0.000	0.000	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.034	-0.025	51.071	0.000	0.000	0.000	0.000	0.000	0.000
256	A	267	ASP	-1	-0.920	-0.929	55.317	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.024	-0.023	57.954	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.859	-0.947	61.021	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	270	ILE	0	-0.021	0.011	61.453	0.001	0.001	0.000	0.000	0.000	0.000
260	A	271	VAL	0	0.039	0.019	56.202	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.054	-0.045	59.506	0.001	0.001	0.000	0.000	0.000	0.000
262	A	273	ARG	1	0.744	0.870	61.298	0.006	0.006	0.000	0.000	0.000	0.000
263	A	274	THR	0	-0.054	-0.036	57.052	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	THR	0	0.003	-0.041	58.527	0.001	0.001	0.000	0.000	0.000	0.000
265	A	276	ALA	0	-0.006	-0.003	54.263	0.001	0.001	0.000	0.000	0.000	0.000
266	A	277	ALA	0	-0.012	-0.005	56.162	0.000	0.000	0.000	0.000	0.000	0.000
267	A	278	THR	0	-0.040	-0.019	57.614	0.000	0.000	0.000	0.000	0.000	0.000
268	A	279	GLU	-1	-0.980	-0.983	57.570	0.003	0.003	0.000	0.000	0.000	0.000
269	A	280	ASP	-1	-0.944	-0.955	54.174	0.003	0.003	0.000	0.000	0.000	0.000
270	A	281	HIS	1	0.837	0.921	52.763	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.012	0.010	50.622	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	283	LEU	0	0.001	0.010	46.447	0.001	0.001	0.000	0.000	0.000	0.000
273	A	284	TYR	0	-0.030	-0.024	45.687	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.033	0.024	40.690	0.001	0.001	0.000	0.000	0.000	0.000
275	A	286	ASN	0	0.038	0.018	36.900	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	287	PRO	0	-0.012	0.000	38.023	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	288	THR	0	0.062	0.016	33.646	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.065	0.050	33.464	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	290	TRP	0	-0.033	-0.051	33.996	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	291	TYR	0	-0.055	-0.035	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	292	ILE	0	-0.053	-0.021	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	293	VAL	0	0.036	0.030	28.482	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	294	PHE	0	-0.040	-0.027	30.001	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	295	GLY	0	0.086	0.032	28.321	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	296	GLY	0	0.060	0.037	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	297	VAL	0	-0.011	0.004	23.456	0.004	0.004	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.798	-0.905	26.449	0.023	0.023	0.000	0.000	0.000	0.000
288	A	299	THR	0	-0.033	-0.030	28.671	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	300	THR	0	-0.043	-0.035	29.182	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	301	ARG	1	0.780	0.842	26.507	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	302	ILE	0	0.010	0.015	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	MET	0	-0.088	-0.031	33.501	0.000	0.000	0.000	0.000	0.000	0.000
293	A	304	ILE	0	0.008	-0.002	33.256	0.000	0.000	0.000	0.000	0.000	0.000
294	A	305	ASP	-1	-0.891	-0.941	36.946	0.018	0.018	0.000	0.000	0.000	0.000
295	A	306	ASP	-1	-0.864	-0.925	38.740	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	307	VAL	0	-0.040	-0.031	40.028	0.000	0.000	0.000	0.000	0.000	0.000
297	A	308	LEU	0	0.018	0.003	39.528	0.000	0.000	0.000	0.000	0.000	0.000
298	A	309	GLN	0	-0.048	-0.013	42.898	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	VAL	0	-0.029	-0.020	45.584	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	ALA	0	-0.015	0.001	46.488	0.000	0.000	0.000	0.000	0.000	0.000
301	A	312	ALA	0	-0.075	-0.033	48.323	0.000	0.000	0.000	0.000	0.000	0.000
302	A	313	ARG	1	0.756	0.900	48.542	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:PRO)