FMO DATABASE

FMODB ID: QVL7Y

Calculation Name: 2F4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RWH8

Base Structure: X-ray

Registration Date: 2023-09-23

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	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4559102.100179
FMO2-HF: Nuclear repulsion	4436928.404332
FMO2-HF: Total energy	-122173.695846
FMO2-MP2: Total energy	-122535.002211

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-16.946	-8.657	3.456	-4.355	-7.395	-0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.005

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	4	ARG	1	0.848	0.893	2.815	-3.323	-0.862	0.355	-1.397	-1.419	-0.005
4	A	5	THR	0	-0.022	-0.017	5.490	0.083	0.083	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.850	-0.879	2.391	-3.256	-1.405	1.566	-1.454	-1.964	-0.009
6	A	7	LEU	0	0.032	0.016	2.656	-1.686	0.124	0.655	-0.661	-1.805	-0.005
7	A	8	LEU	0	0.015	0.006	3.787	0.544	0.738	0.014	-0.040	-0.168	0.000
8	A	9	ALA	0	-0.034	-0.013	6.419	0.325	0.325	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.958	-0.965	4.502	-2.718	-2.551	-0.001	-0.011	-0.155	0.000
10	A	11	GLU	-1	-0.926	-0.959	8.457	-0.615	-0.615	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.121	-0.105	10.737	0.150	0.150	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.027	-0.007	12.730	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.845	0.920	13.703	0.432	0.432	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.773	0.862	15.797	0.289	0.289	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.845	-0.910	18.080	-0.362	-0.362	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.001	-0.004	21.168	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.008	-0.013	24.364	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.827	-0.909	27.574	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.040	0.000	25.474	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.012	-0.002	23.738	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.832	0.888	20.193	0.227	0.227	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.010	0.015	18.507	0.024	0.024	0.000	0.000	0.000	0.000
23	A	24	ARG	1	1.026	1.022	15.483	0.269	0.269	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.070	0.026	25.103	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	40	ALA	0	0.034	0.001	25.761	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	41	ARG	1	0.826	0.917	19.704	0.296	0.296	0.000	0.000	0.000	0.000
27	A	42	ILE	0	0.075	0.026	20.738	0.004	0.004	0.000	0.000	0.000	0.000
28	A	43	ALA	0	-0.003	0.003	23.255	0.001	0.001	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.923	0.954	26.336	0.144	0.144	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.010	0.026	19.629	0.008	0.008	0.000	0.000	0.000	0.000
31	A	46	ALA	0	0.021	0.015	23.355	0.001	0.001	0.000	0.000	0.000	0.000
32	A	47	VAL	0	0.018	0.010	18.955	0.011	0.011	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.024	0.021	21.877	0.001	0.001	0.000	0.000	0.000	0.000
34	A	49	PRO	0	0.031	0.018	22.566	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	50	ALA	0	0.017	0.003	23.418	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	51	TYR	0	-0.045	-0.017	18.669	0.004	0.004	0.000	0.000	0.000	0.000
37	A	52	GLN	0	0.080	0.033	17.695	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.804	-0.881	12.281	-0.542	-0.542	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.028	-0.012	13.664	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	55	TYR	0	-0.014	-0.015	11.414	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.049	-0.048	13.983	0.029	0.029	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.038	0.022	14.786	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	58	PRO	0	0.010	0.005	14.872	0.064	0.064	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.759	-0.871	17.055	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.071	-0.027	18.848	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.814	-0.905	20.113	-0.172	-0.172	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.011	-0.005	13.776	0.028	0.028	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.835	-0.914	16.209	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	64	LEU	0	-0.064	-0.020	11.115	0.048	0.048	0.000	0.000	0.000	0.000
50	A	65	GLN	0	0.013	0.012	14.651	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	66	ALA	0	0.000	0.000	15.286	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	67	PHE	0	-0.014	-0.006	8.824	0.083	0.083	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.070	0.042	13.782	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.875	0.940	9.805	0.306	0.306	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.739	-0.861	15.854	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.020	0.000	19.520	0.002	0.002	0.000	0.000	0.000	0.000
57	A	72	ALA	0	0.019	0.027	20.911	0.013	0.013	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.020	0.028	17.096	0.020	0.020	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.797	0.885	15.235	0.028	0.028	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.041	0.029	9.700	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	76	GLN	0	-0.044	-0.027	14.167	0.047	0.047	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.014	-0.002	11.115	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.827	0.908	16.619	0.217	0.217	0.000	0.000	0.000	0.000
64	A	79	TYR	0	0.010	-0.002	15.611	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	80	HIS	0	0.032	0.032	19.302	0.018	0.018	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.016	-0.006	21.300	0.016	0.016	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.788	-0.898	23.711	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	83	PHE	0	-0.081	-0.053	20.756	0.015	0.015	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.063	-0.027	23.803	0.008	0.008	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.005	0.011	26.383	0.013	0.013	0.000	0.000	0.000	0.000
71	A	86	ALA	0	0.007	-0.006	29.488	0.002	0.002	0.000	0.000	0.000	0.000
72	A	87	GLY	0	0.019	0.017	30.692	0.003	0.003	0.000	0.000	0.000	0.000
73	A	88	ALA	0	-0.006	0.008	28.532	0.002	0.002	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.039	-0.010	23.811	0.004	0.004	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.904	0.955	28.385	0.070	0.070	0.000	0.000	0.000	0.000
76	A	91	LYS	1	0.824	0.882	28.298	0.002	0.002	0.000	0.000	0.000	0.000
77	A	92	TRP	0	0.146	0.046	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	93	GLN	0	0.067	0.073	25.913	0.003	0.003	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.827	0.894	21.824	0.052	0.052	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.024	-0.014	22.024	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	96	THR	0	0.010	-0.007	21.422	0.002	0.002	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.761	0.852	19.746	0.175	0.175	0.000	0.000	0.000	0.000
83	A	98	PHE	0	-0.052	-0.022	17.377	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	99	ALA	0	-0.002	-0.013	16.606	0.002	0.002	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.055	0.033	15.796	0.004	0.004	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.009	-0.003	13.035	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.051	-0.023	11.784	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.045	0.030	10.978	0.097	0.097	0.000	0.000	0.000	0.000
89	A	104	THR	0	0.057	0.022	7.391	0.066	0.066	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.004	0.006	7.014	0.040	0.040	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.809	0.914	8.457	0.165	0.165	0.000	0.000	0.000	0.000
92	A	107	VAL	0	0.044	0.045	2.626	0.009	0.489	0.308	-0.145	-0.644	0.000
93	A	108	ALA	0	0.032	0.021	4.360	1.297	1.464	-0.001	-0.041	-0.125	0.000
94	A	109	THR	0	-0.015	-0.037	5.268	0.938	0.967	-0.001	-0.007	-0.021	0.000
95	A	110	THR	0	-0.050	-0.043	5.986	-0.230	-0.230	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.001	0.018	2.974	-1.592	-0.565	0.562	-0.582	-1.008	0.006
97	A	112	ASP	-1	-0.734	-0.823	4.938	-0.167	-0.064	-0.001	-0.017	-0.086	0.000
98	A	113	LEU	0	-0.058	-0.047	8.224	-0.414	-0.414	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.934	0.974	5.216	-3.013	-3.013	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.014	0.039	9.918	-0.209	-0.209	0.000	0.000	0.000	0.000
101	A	116	SER	0	0.033	0.010	11.401	-0.133	-0.133	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.035	0.020	14.962	0.006	0.006	0.000	0.000	0.000	0.000
103	A	118	LEU	0	0.027	0.008	16.964	0.071	0.071	0.000	0.000	0.000	0.000
104	A	119	PRO	0	0.110	0.076	13.364	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.044	0.001	15.144	0.063	0.063	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.765	0.809	7.874	-0.619	-0.619	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.854	0.956	12.213	-0.815	-0.815	0.000	0.000	0.000	0.000
108	A	123	VAL	0	0.001	0.006	13.110	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.021	-0.007	14.501	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.031	0.041	11.208	-0.075	-0.075	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.007	0.006	13.044	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	127	MET	0	-0.051	-0.020	15.865	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	128	THR	0	0.011	-0.020	13.507	-0.078	-0.078	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.852	0.924	9.416	-1.008	-1.008	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.001	0.007	15.773	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.068	-0.032	18.212	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.029	-0.010	16.412	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.018	0.008	17.690	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.002	0.008	20.305	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.825	0.902	22.352	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	136	PHE	0	0.052	0.024	23.025	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.819	0.901	24.240	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	138	VAL	0	0.040	0.046	22.054	0.014	0.014	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.022	0.000	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	150	TYR	0	-0.051	-0.033	31.216	0.002	0.002	0.000	0.000	0.000	0.000
126	A	151	GLY	0	0.024	0.001	28.411	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.034	0.021	20.745	0.000	0.000	0.000	0.000	0.000	0.000
128	A	153	SER	0	-0.006	-0.019	23.668	0.010	0.010	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.043	-0.028	25.083	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.024	0.028	26.267	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	156	ARG	1	0.865	0.922	28.861	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	157	GLN	0	0.021	-0.007	28.363	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.954	0.973	30.694	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.063	-0.016	30.417	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.029	-0.013	26.404	0.002	0.002	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.029	0.028	29.830	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.005	-0.003	26.369	0.009	0.009	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.879	-0.935	28.934	0.162	0.162	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.032	0.013	28.843	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	ASN	0	-0.017	-0.029	24.202	0.039	0.039	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.002	0.013	24.490	0.022	0.022	0.000	0.000	0.000	0.000
142	A	167	VAL	0	-0.003	0.004	23.542	0.005	0.005	0.000	0.000	0.000	0.000
143	A	168	THR	0	0.007	0.004	26.492	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	169	PHE	0	0.005	-0.010	23.263	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	170	ARG	1	0.923	0.939	29.110	-0.116	-0.116	0.000	0.000	0.000	0.000
146	A	171	PHE	0	-0.031	-0.017	28.312	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	172	LYS	1	0.875	0.947	33.507	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.078	0.033	32.592	0.004	0.004	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.983	0.973	32.738	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.022	-0.007	34.565	0.003	0.003	0.000	0.000	0.000	0.000
151	A	176	GLY	0	0.047	0.041	37.360	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.047	0.008	34.328	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.040	0.011	35.834	0.008	0.008	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.031	-0.036	29.429	0.006	0.006	0.000	0.000	0.000	0.000
155	A	180	HIS	0	0.069	0.058	32.017	0.005	0.005	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.788	0.890	26.871	-0.121	-0.121	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.013	0.014	27.803	0.005	0.005	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.031	-0.009	21.718	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.060	0.012	23.641	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.757	-0.850	17.788	0.487	0.487	0.000	0.000	0.000	0.000
161	A	186	ARG	1	1.002	1.019	19.924	-0.359	-0.359	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.102	-0.074	15.026	0.039	0.039	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.018	-0.002	17.857	0.026	0.026	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.035	0.027	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.029	0.014	20.008	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	191	ASN	0	-0.053	-0.022	16.022	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	192	MET	0	-0.008	-0.003	19.971	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	193	GLN	0	0.049	0.020	22.815	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.892	0.932	18.983	-0.490	-0.490	0.000	0.000	0.000	0.000
170	A	195	LEU	0	-0.059	-0.023	20.798	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.048	-0.031	24.300	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.878	-0.927	26.153	0.245	0.245	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.054	-0.008	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	199	PRO	0	0.031	0.015	28.270	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.080	0.074	30.313	0.006	0.006	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.047	-0.038	31.928	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	202	TRP	0	0.010	-0.013	28.329	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	203	LEU	0	0.021	0.025	25.163	0.004	0.004	0.000	0.000	0.000	0.000
179	A	204	PHE	0	0.064	0.010	20.765	0.015	0.015	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.045	-0.029	23.302	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.067	-0.050	18.513	0.035	0.035	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.000	-0.007	20.270	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.800	-0.889	20.334	0.281	0.281	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.029	-0.025	20.863	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.005	0.006	22.475	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	211	GLY	0	-0.047	-0.019	25.112	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	212	GLY	0	-0.038	-0.014	26.709	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-0.928	-0.953	23.842	0.159	0.159	0.000	0.000	0.000	0.000
189	A	214	ARG	1	0.895	0.919	24.349	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.808	0.882	19.237	-0.253	-0.253	0.000	0.000	0.000	0.000
191	A	216	ARG	1	0.906	0.937	23.798	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	217	ILE	0	0.017	0.033	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	218	HIS	0	0.009	-0.008	21.968	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	219	SER	0	0.026	0.001	22.039	0.011	0.011	0.000	0.000	0.000	0.000
195	A	220	THR	0	0.031	0.011	22.377	0.000	0.000	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.763	-0.844	18.060	0.235	0.235	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.064	0.020	16.823	0.001	0.001	0.000	0.000	0.000	0.000
198	A	223	ASN	0	-0.055	-0.045	17.473	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.005	0.007	17.646	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	225	TYR	0	-0.021	-0.043	9.458	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.016	-0.013	13.317	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	227	ARG	1	0.863	0.923	14.789	0.066	0.066	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.822	-0.865	8.380	-0.113	-0.113	0.000	0.000	0.000	0.000
204	A	229	VAL	0	-0.013	-0.011	8.945	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	230	ILE	0	-0.005	-0.005	10.901	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	231	GLY	0	0.011	0.039	13.804	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	232	PRO	0	0.006	0.020	14.841	-0.063	-0.063	0.000	0.000	0.000	0.000
208	A	233	PHE	0	-0.013	-0.013	16.312	0.039	0.039	0.000	0.000	0.000	0.000
209	A	234	THR	0	0.001	-0.032	18.361	0.014	0.014	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.073	0.016	20.211	0.009	0.009	0.000	0.000	0.000	0.000
211	A	236	LYS	1	0.832	0.921	21.243	0.007	0.007	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.762	-0.842	20.291	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	238	PHE	0	0.101	0.058	15.207	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.803	0.898	20.753	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.008	-0.005	24.357	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	241	TRP	0	0.038	0.031	19.924	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.051	0.015	23.084	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.009	-0.015	24.097	0.003	0.003	0.000	0.000	0.000	0.000
219	A	244	THR	0	0.000	-0.012	26.442	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	245	LEU	0	0.014	0.022	22.311	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	246	LEU	0	0.015	0.017	26.330	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	247	ALA	0	-0.032	-0.034	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.030	0.012	28.771	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.818	-0.884	25.763	0.074	0.074	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.031	-0.017	30.227	0.001	0.001	0.000	0.000	0.000	0.000
226	A	251	LEU	0	-0.029	-0.035	33.499	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	252	ALA	0	0.023	0.016	32.167	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.068	-0.035	31.037	0.002	0.002	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.090	-0.039	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.069	0.061	37.655	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.027	-0.008	38.984	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.869	-0.951	41.083	0.015	0.015	0.000	0.000	0.000	0.000
233	A	258	SER	0	-0.001	0.008	44.452	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.013	0.010	47.532	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	GLU	-1	-0.702	-0.866	46.510	0.003	0.003	0.000	0.000	0.000	0.000
236	A	261	ARG	1	0.856	0.921	46.721	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.015	0.016	46.904	0.001	0.001	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.090	0.042	42.890	0.002	0.002	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.872	0.920	42.697	0.001	0.001	0.000	0.000	0.000	0.000
240	A	265	LYS	1	0.848	0.909	43.580	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	266	VAL	0	0.057	0.044	39.755	0.003	0.003	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.001	0.002	37.919	0.003	0.003	0.000	0.000	0.000	0.000
243	A	268	VAL	0	-0.064	-0.038	39.283	0.002	0.002	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.810	-0.886	40.768	0.031	0.031	0.000	0.000	0.000	0.000
245	A	270	CYS	0	-0.021	0.031	34.773	0.004	0.004	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.016	-0.018	35.644	0.004	0.004	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.821	0.906	36.386	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	273	PHE	0	0.037	0.030	31.953	0.004	0.004	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.036	0.018	30.452	0.006	0.006	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.059	-0.033	32.207	0.004	0.004	0.000	0.000	0.000	0.000
251	A	276	ASP	-1	-0.915	-0.951	34.220	0.074	0.074	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.719	-0.820	28.320	0.109	0.109	0.000	0.000	0.000	0.000
253	A	278	LEU	0	-0.025	-0.009	27.376	0.008	0.008	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.069	0.040	30.357	0.001	0.001	0.000	0.000	0.000	0.000
255	A	280	ASN	0	-0.071	-0.036	31.292	0.000	0.000	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.083	0.040	34.773	0.000	0.000	0.000	0.000	0.000	0.000
257	A	282	PRO	0	0.094	0.029	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.030	0.024	38.043	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.004	-0.001	33.877	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.001	-0.013	32.825	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	286	ARG	1	0.995	1.003	33.611	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	287	GLY	0	0.022	0.031	35.588	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.041	-0.025	31.622	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	289	TYR	0	-0.086	-0.054	27.591	0.000	0.000	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.043	0.041	29.048	0.002	0.002	0.000	0.000	0.000	0.000
266	A	291	CYS	0	-0.070	-0.021	28.786	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	292	PRO	0	0.003	0.001	30.903	0.002	0.002	0.000	0.000	0.000	0.000
268	A	293	VAL	0	0.110	0.059	31.158	0.003	0.003	0.000	0.000	0.000	0.000
269	A	294	ILE	0	0.016	0.002	29.471	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	PHE	0	-0.052	-0.042	32.811	0.004	0.004	0.000	0.000	0.000	0.000
271	A	296	ASP	-1	-0.879	-0.946	36.320	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	297	ARG	1	0.809	0.879	33.205	0.031	0.031	0.000	0.000	0.000	0.000
273	A	298	TYR	0	-0.010	-0.010	36.514	0.000	0.000	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.091	-0.055	37.988	0.001	0.001	0.000	0.000	0.000	0.000
275	A	300	ASP	-1	-0.876	-0.913	39.239	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.004	0.008	40.785	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	302	LYS	1	0.793	0.885	35.812	0.016	0.016	0.000	0.000	0.000	0.000
278	A	303	VAL	0	-0.012	-0.022	33.771	0.003	0.003	0.000	0.000	0.000	0.000
279	A	304	LEU	0	-0.015	-0.030	27.212	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.838	-0.924	29.704	0.011	0.011	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.848	-0.913	31.597	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	307	TYR	0	-0.017	-0.017	28.641	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	308	GLU	-1	-0.758	-0.817	26.876	0.004	0.004	0.000	0.000	0.000	0.000
284	A	309	PRO	0	-0.026	-0.003	23.790	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	310	ARG	1	0.893	0.930	26.560	0.038	0.038	0.000	0.000	0.000	0.000
286	A	311	THR	0	-0.022	-0.014	27.109	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	312	GLU	-1	-0.749	-0.869	22.995	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	313	ARG	1	0.856	0.926	22.147	0.129	0.129	0.000	0.000	0.000	0.000
289	A	314	GLN	0	0.015	0.008	21.885	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.861	-0.935	20.381	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	316	ALA	0	0.015	0.005	18.110	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	317	GLU	-1	-0.943	-0.982	17.269	-0.155	-0.155	0.000	0.000	0.000	0.000
293	A	318	LEU	0	-0.128	-0.058	18.161	0.001	0.001	0.000	0.000	0.000	0.000
294	A	319	GLU	-1	-0.824	-0.897	12.685	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	320	GLY	0	-0.016	-0.013	12.188	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	321	LEU	0	-0.131	-0.062	13.005	0.067	0.067	0.000	0.000	0.000	0.000
297	A	322	THR	0	-0.014	-0.033	16.338	0.003	0.003	0.000	0.000	0.000	0.000
298	A	323	ARG	1	0.880	0.881	18.990	-0.041	-0.041	0.000	0.000	0.000	0.000
299	A	324	SER	0	0.003	-0.027	22.498	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	325	GLU	-1	-0.801	-0.876	17.201	0.101	0.101	0.000	0.000	0.000	0.000
301	A	326	GLY	0	0.065	0.025	20.961	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	327	ALA	0	0.044	0.026	21.554	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	328	LEU	0	-0.020	-0.010	23.617	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	329	LYS	1	0.820	0.896	18.605	0.129	0.129	0.000	0.000	0.000	0.000
305	A	330	ARG	1	0.855	0.915	23.176	0.052	0.052	0.000	0.000	0.000	0.000
306	A	331	MET	0	-0.009	0.028	25.837	0.000	0.000	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.063	-0.022	24.433	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	333	GLU	-1	-0.819	-0.903	22.949	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.053	-0.032	27.234	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.849	-0.907	30.443	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	336	ARG	1	0.774	0.888	24.758	0.102	0.102	0.000	0.000	0.000	0.000
312	A	337	THR	0	0.030	0.022	31.465	-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:PRO)