FMO DATABASE

FMODB ID: R8LN8

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4553667.577976
FMO2-HF: Nuclear repulsion	4431494.657149
FMO2-HF: Total energy	-122172.920827
FMO2-MP2: Total energy	-122534.344491

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.
-16.602	-9.165	4.124	-4.135	-7.425	-0.004

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 : -0.004 / q_NPA : 0.000

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	0.865	0.903	2.837	-3.639	-1.046	0.304	-1.456	-1.441	-0.002
4	A	5	THR	0	-0.005	-0.013	5.575	-0.070	-0.070	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.850	-0.888	2.498	-2.826	-1.176	0.856	-1.027	-1.479	-0.005
6	A	7	LEU	0	0.009	0.008	2.513	-1.980	-0.180	0.644	-0.602	-1.842	-0.004
7	A	8	LEU	0	0.008	0.003	3.834	0.557	0.753	0.012	-0.028	-0.180	0.000
8	A	9	ALA	0	-0.025	-0.008	6.417	0.325	0.325	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.981	-0.971	4.720	-2.575	-2.432	-0.001	-0.005	-0.137	0.000
10	A	11	GLU	-1	-0.946	-0.971	8.441	-0.631	-0.631	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.128	-0.104	10.641	0.167	0.167	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.032	-0.008	12.718	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.855	0.914	13.845	0.437	0.437	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.767	0.873	15.983	0.289	0.289	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.832	-0.908	18.402	-0.360	-0.360	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.030	-0.022	21.441	0.018	0.018	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.004	-0.011	24.554	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.854	-0.914	27.623	-0.148	-0.148	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.039	-0.028	25.435	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.043	0.001	23.780	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.879	0.930	20.469	0.215	0.215	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.042	0.029	19.049	0.023	0.023	0.000	0.000	0.000	0.000
23	A	24	ARG	1	1.037	1.032	15.414	0.254	0.254	0.000	0.000	0.000	0.000
24	A	39	LEU	0	0.047	0.018	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	40	ALA	0	0.058	0.012	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	ARG	1	0.838	0.924	20.110	0.274	0.274	0.000	0.000	0.000	0.000
27	A	42	ILE	0	0.069	0.023	20.861	0.003	0.003	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.002	0.001	23.364	0.000	0.000	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.937	0.967	26.439	0.138	0.138	0.000	0.000	0.000	0.000
30	A	45	LEU	0	-0.007	0.015	20.050	0.009	0.009	0.000	0.000	0.000	0.000
31	A	46	ALA	0	0.003	0.010	24.080	0.004	0.004	0.000	0.000	0.000	0.000
32	A	47	VAL	0	0.016	0.003	19.317	0.008	0.008	0.000	0.000	0.000	0.000
33	A	48	PRO	0	0.027	0.018	22.015	0.001	0.001	0.000	0.000	0.000	0.000
34	A	49	PRO	0	0.041	0.018	22.688	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	50	ALA	0	0.002	-0.002	23.651	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	51	TYR	0	-0.028	-0.012	18.897	0.005	0.005	0.000	0.000	0.000	0.000
37	A	52	GLN	0	0.055	0.015	17.901	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.807	-0.884	12.405	-0.562	-0.562	0.000	0.000	0.000	0.000
39	A	54	VAL	0	-0.043	-0.020	13.772	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	55	TYR	0	0.017	0.005	11.377	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.058	-0.059	13.991	0.040	0.040	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.050	0.019	15.228	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	58	PRO	0	0.001	0.010	15.144	0.065	0.065	0.000	0.000	0.000	0.000
44	A	59	ASP	-1	-0.790	-0.898	16.782	-0.250	-0.250	0.000	0.000	0.000	0.000
45	A	60	ALA	0	-0.078	-0.039	18.665	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.816	-0.910	20.051	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.013	0.021	13.971	0.041	0.041	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.818	-0.909	16.370	-0.203	-0.203	0.000	0.000	0.000	0.000
49	A	64	LEU	0	-0.058	-0.017	11.299	0.041	0.041	0.000	0.000	0.000	0.000
50	A	65	GLN	0	-0.026	-0.018	14.923	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	66	ALA	0	0.000	-0.002	15.700	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	67	PHE	0	0.004	0.001	9.022	0.079	0.079	0.000	0.000	0.000	0.000
53	A	68	GLY	0	0.055	0.035	14.251	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.868	0.935	10.396	0.331	0.331	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.768	-0.872	16.276	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	71	ALA	0	0.029	0.001	19.817	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	72	ALA	0	0.000	0.012	21.324	0.011	0.011	0.000	0.000	0.000	0.000
58	A	73	GLY	0	0.022	0.013	17.575	0.015	0.015	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.847	0.930	16.035	0.047	0.047	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.036	0.026	10.141	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	76	GLN	0	-0.055	-0.034	14.636	0.051	0.051	0.000	0.000	0.000	0.000
62	A	77	TYR	0	0.015	0.002	11.412	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.867	0.938	16.872	0.201	0.201	0.000	0.000	0.000	0.000
64	A	79	TYR	0	0.028	-0.002	15.803	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	80	HIS	0	0.065	0.048	19.642	0.018	0.018	0.000	0.000	0.000	0.000
66	A	81	PRO	0	0.016	-0.003	21.611	0.015	0.015	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.787	-0.901	24.148	-0.104	-0.104	0.000	0.000	0.000	0.000
68	A	83	PHE	0	-0.077	-0.058	20.903	0.015	0.015	0.000	0.000	0.000	0.000
69	A	84	VAL	0	-0.092	-0.037	23.887	0.009	0.009	0.000	0.000	0.000	0.000
70	A	85	GLN	0	-0.021	0.002	26.234	0.012	0.012	0.000	0.000	0.000	0.000
71	A	86	ALA	0	-0.005	-0.009	29.399	0.003	0.003	0.000	0.000	0.000	0.000
72	A	87	GLY	0	-0.031	-0.010	30.970	0.002	0.002	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.022	0.019	28.581	0.001	0.001	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.037	0.003	24.261	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.946	0.967	28.638	0.045	0.045	0.000	0.000	0.000	0.000
76	A	91	LYS	1	0.914	0.942	27.918	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	92	TRP	0	0.143	0.048	26.531	0.001	0.001	0.000	0.000	0.000	0.000
78	A	93	GLN	0	0.060	0.057	25.707	0.003	0.003	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.826	0.891	22.156	0.023	0.023	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.015	-0.014	21.764	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	96	THR	0	0.001	0.003	21.138	0.007	0.007	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.780	0.866	19.350	0.151	0.151	0.000	0.000	0.000	0.000
83	A	98	PHE	0	-0.042	-0.019	17.224	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	99	ALA	0	0.003	-0.003	16.281	0.008	0.008	0.000	0.000	0.000	0.000
85	A	100	GLY	0	0.041	0.016	15.686	0.012	0.012	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.006	0.001	12.744	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.052	-0.022	11.547	0.027	0.027	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.047	0.032	10.379	0.131	0.131	0.000	0.000	0.000	0.000
89	A	104	THR	0	0.059	0.023	6.806	0.132	0.132	0.000	0.000	0.000	0.000
90	A	105	LEU	0	0.001	0.011	6.673	0.164	0.164	0.000	0.000	0.000	0.000
91	A	106	LYS	1	0.814	0.913	8.353	0.055	0.055	0.000	0.000	0.000	0.000
92	A	107	VAL	0	0.040	0.038	2.239	0.396	0.167	1.936	-0.450	-1.257	0.001
93	A	108	ALA	0	0.034	0.021	4.357	2.054	2.220	0.000	-0.043	-0.122	0.000
94	A	109	THR	0	-0.005	-0.019	5.509	0.537	0.537	0.000	0.000	0.000	0.000
95	A	110	THR	0	-0.037	-0.037	6.220	-0.371	-0.371	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.001	0.016	3.061	-2.070	-1.052	0.374	-0.511	-0.881	0.006
97	A	112	ASP	-1	-0.734	-0.823	5.005	-0.171	-0.071	-0.001	-0.013	-0.086	0.000
98	A	113	LEU	0	-0.073	-0.051	8.287	-0.481	-0.481	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.930	0.970	5.443	-2.835	-2.835	0.000	0.000	0.000	0.000
100	A	115	ALA	0	0.022	0.042	9.725	-0.233	-0.233	0.000	0.000	0.000	0.000
101	A	116	SER	0	0.027	0.010	11.283	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	117	GLY	0	0.034	0.019	14.873	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	118	LEU	0	0.031	0.004	17.003	0.066	0.066	0.000	0.000	0.000	0.000
104	A	119	PRO	0	0.106	0.073	13.340	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.053	0.005	15.420	0.052	0.052	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.775	0.813	8.064	-0.564	-0.564	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.851	0.962	12.308	-0.747	-0.747	0.000	0.000	0.000	0.000
108	A	123	VAL	0	-0.011	-0.002	13.133	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	124	MET	0	-0.013	-0.006	14.475	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	125	ALA	0	0.021	0.039	11.217	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.003	-0.001	13.051	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	127	MET	0	-0.040	-0.013	15.874	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	128	THR	0	0.012	-0.016	13.375	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.856	0.924	9.484	-1.186	-1.186	0.000	0.000	0.000	0.000
115	A	130	LEU	0	0.000	0.011	15.652	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.071	-0.037	18.269	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	132	HIS	0	-0.017	-0.004	16.054	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.022	0.012	17.437	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	134	ALA	0	-0.017	-0.006	20.014	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	135	ARG	1	0.844	0.918	22.125	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	136	PHE	0	0.032	0.018	22.825	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.829	0.904	23.963	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	138	VAL	0	0.052	0.045	21.970	0.015	0.015	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.007	0.004	35.352	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	150	TYR	0	-0.102	-0.061	31.123	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	GLY	0	0.036	0.011	28.378	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.058	0.029	20.819	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	SER	0	-0.006	-0.024	23.837	0.005	0.005	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.065	-0.030	25.138	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	LEU	0	0.017	0.028	26.215	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	156	ARG	1	0.882	0.927	28.693	-0.111	-0.111	0.000	0.000	0.000	0.000
132	A	157	GLN	0	0.037	-0.006	28.263	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.945	0.976	30.637	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.071	-0.022	30.304	0.000	0.000	0.000	0.000	0.000	0.000
135	A	160	VAL	0	-0.008	-0.003	26.267	0.003	0.003	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.030	0.027	29.668	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.011	-0.011	26.341	0.008	0.008	0.000	0.000	0.000	0.000
138	A	163	ASP	-1	-0.890	-0.941	28.997	0.163	0.163	0.000	0.000	0.000	0.000
139	A	164	GLY	0	0.044	0.024	28.962	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	ASN	0	-0.015	-0.035	24.292	0.033	0.033	0.000	0.000	0.000	0.000
141	A	166	THR	0	-0.003	0.004	24.793	0.027	0.027	0.000	0.000	0.000	0.000
142	A	167	VAL	0	0.004	0.021	23.475	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	168	THR	0	0.028	0.007	26.552	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	169	PHE	0	-0.010	-0.024	23.504	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	170	ARG	1	0.933	0.953	29.286	-0.123	-0.123	0.000	0.000	0.000	0.000
146	A	171	PHE	0	-0.032	-0.018	28.225	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	LYS	1	0.888	0.959	33.556	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.080	0.030	32.857	0.004	0.004	0.000	0.000	0.000	0.000
149	A	174	LYS	1	0.969	0.964	32.905	-0.061	-0.061	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.030	-0.002	34.639	0.002	0.002	0.000	0.000	0.000	0.000
151	A	176	GLY	0	0.046	0.036	37.453	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.034	0.008	34.322	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.019	0.010	35.449	0.008	0.008	0.000	0.000	0.000	0.000
154	A	179	GLN	0	-0.040	-0.032	29.531	0.006	0.006	0.000	0.000	0.000	0.000
155	A	180	HIS	0	0.077	0.046	31.836	0.002	0.002	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.783	0.885	26.608	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.022	0.024	27.574	0.005	0.005	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.015	-0.005	21.845	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	184	SER	0	0.039	0.023	23.909	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	185	ASP	-1	-0.769	-0.879	17.952	0.531	0.531	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.994	1.021	19.839	-0.374	-0.374	0.000	0.000	0.000	0.000
162	A	187	THR	0	-0.081	-0.059	15.238	0.026	0.026	0.000	0.000	0.000	0.000
163	A	188	LEU	0	-0.001	-0.010	18.011	0.016	0.016	0.000	0.000	0.000	0.000
164	A	189	ALA	0	0.031	0.015	19.309	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	190	ALA	0	0.027	0.015	19.762	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	191	ASN	0	-0.016	-0.005	15.668	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	192	MET	0	-0.018	-0.003	19.888	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	193	GLN	0	0.029	0.006	22.940	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.891	0.942	18.968	-0.472	-0.472	0.000	0.000	0.000	0.000
170	A	195	LEU	0	-0.064	-0.036	20.704	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.063	-0.042	24.114	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.860	-0.909	26.353	0.229	0.229	0.000	0.000	0.000	0.000
173	A	198	LEU	0	-0.078	-0.025	23.516	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	199	PRO	0	0.031	0.019	28.130	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.063	0.070	30.063	0.008	0.008	0.000	0.000	0.000	0.000
176	A	201	PRO	0	-0.045	-0.046	31.920	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	202	TRP	0	-0.010	-0.021	28.141	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	LEU	0	0.035	0.033	24.947	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	PHE	0	0.054	0.009	21.037	0.015	0.015	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.033	-0.022	22.931	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	206	THR	0	-0.068	-0.042	18.642	0.030	0.030	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.012	-0.008	20.414	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	208	ASP	-1	-0.825	-0.905	20.345	0.245	0.245	0.000	0.000	0.000	0.000
184	A	209	ALA	0	-0.041	-0.031	21.070	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.008	0.011	22.609	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	211	GLY	0	-0.005	0.003	25.397	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	212	GLY	0	-0.056	-0.025	26.882	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-0.953	-0.964	24.289	0.135	0.135	0.000	0.000	0.000	0.000
189	A	214	ARG	1	0.939	0.950	24.248	-0.149	-0.149	0.000	0.000	0.000	0.000
190	A	215	ARG	1	0.830	0.888	19.422	-0.226	-0.226	0.000	0.000	0.000	0.000
191	A	216	ARG	1	0.910	0.943	23.732	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	217	ILE	0	0.001	0.017	18.789	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	218	HIS	0	0.009	0.001	22.077	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	219	SER	0	0.029	-0.002	22.205	0.011	0.011	0.000	0.000	0.000	0.000
195	A	220	THR	0	0.024	0.013	22.361	0.003	0.003	0.000	0.000	0.000	0.000
196	A	221	GLU	-1	-0.751	-0.843	18.229	0.215	0.215	0.000	0.000	0.000	0.000
197	A	222	LEU	0	0.051	0.014	17.019	0.003	0.003	0.000	0.000	0.000	0.000
198	A	223	ASN	0	-0.044	-0.042	17.661	0.002	0.002	0.000	0.000	0.000	0.000
199	A	224	ALA	0	-0.006	0.009	17.866	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	225	TYR	0	-0.025	-0.044	9.565	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.003	-0.008	13.433	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	227	ARG	1	0.894	0.953	14.942	0.062	0.062	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.852	-0.887	9.002	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.007	-0.003	9.160	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	230	ILE	0	-0.024	-0.013	10.952	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	231	GLY	0	0.017	0.047	13.719	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	232	PRO	0	-0.008	0.000	14.865	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	233	PHE	0	-0.035	-0.015	16.193	0.033	0.033	0.000	0.000	0.000	0.000
209	A	234	THR	0	-0.017	-0.026	18.273	0.010	0.010	0.000	0.000	0.000	0.000
210	A	235	ALA	0	0.072	0.011	19.953	0.010	0.010	0.000	0.000	0.000	0.000
211	A	236	LYS	1	0.925	0.969	20.875	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.740	-0.834	20.004	0.005	0.005	0.000	0.000	0.000	0.000
213	A	238	PHE	0	0.095	0.052	15.222	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.779	0.879	20.806	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.022	-0.009	24.174	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	241	TRP	0	0.047	0.038	19.592	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	242	GLY	0	0.048	0.020	22.913	0.001	0.001	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.019	-0.025	23.733	0.001	0.001	0.000	0.000	0.000	0.000
219	A	244	THR	0	-0.005	-0.013	26.027	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	245	LEU	0	0.033	0.023	21.900	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.004	0.013	25.887	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	247	ALA	0	-0.026	-0.032	28.162	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	248	ALA	0	0.011	-0.002	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	249	GLU	-1	-0.828	-0.885	25.565	0.104	0.104	0.000	0.000	0.000	0.000
225	A	250	TYR	0	-0.018	-0.010	29.987	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	251	LEU	0	-0.031	-0.035	33.211	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	252	ALA	0	0.009	0.010	31.895	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.055	-0.024	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	254	GLN	0	-0.087	-0.034	35.110	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.069	0.056	37.462	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.013	-0.002	38.792	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	GLU	-1	-0.932	-0.976	40.845	0.026	0.026	0.000	0.000	0.000	0.000
233	A	258	SER	0	0.005	0.005	44.389	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	259	SER	0	0.006	0.015	47.385	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	260	GLU	-1	-0.793	-0.914	46.617	0.010	0.010	0.000	0.000	0.000	0.000
236	A	261	ARG	1	0.865	0.930	46.659	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.037	0.017	46.533	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.096	0.053	42.734	0.003	0.003	0.000	0.000	0.000	0.000
239	A	264	LYS	1	0.958	0.965	42.299	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	265	LYS	1	0.879	0.938	43.278	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	266	VAL	0	0.075	0.048	39.305	0.003	0.003	0.000	0.000	0.000	0.000
242	A	267	LEU	0	-0.010	0.009	37.627	0.003	0.003	0.000	0.000	0.000	0.000
243	A	268	VAL	0	-0.070	-0.041	38.918	0.003	0.003	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.830	-0.915	40.373	0.041	0.041	0.000	0.000	0.000	0.000
245	A	270	CYS	0	-0.005	0.034	34.554	0.004	0.004	0.000	0.000	0.000	0.000
246	A	271	VAL	0	-0.035	-0.028	35.492	0.004	0.004	0.000	0.000	0.000	0.000
247	A	272	LYS	1	0.833	0.916	36.207	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	273	PHE	0	0.042	0.032	31.855	0.003	0.003	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.040	0.019	30.382	0.006	0.006	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.070	-0.043	32.257	0.005	0.005	0.000	0.000	0.000	0.000
251	A	276	ASP	-1	-0.927	-0.959	34.165	0.084	0.084	0.000	0.000	0.000	0.000
252	A	277	ASP	-1	-0.697	-0.799	28.511	0.129	0.129	0.000	0.000	0.000	0.000
253	A	278	LEU	0	-0.048	-0.017	27.455	0.009	0.009	0.000	0.000	0.000	0.000
254	A	279	GLY	0	0.059	0.038	30.467	0.002	0.002	0.000	0.000	0.000	0.000
255	A	280	ASN	0	-0.068	-0.027	31.098	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.085	0.040	34.767	0.000	0.000	0.000	0.000	0.000	0.000
257	A	282	PRO	0	0.108	0.036	36.835	0.000	0.000	0.000	0.000	0.000	0.000
258	A	283	ALA	0	0.021	0.021	37.874	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	284	VAL	0	0.019	0.008	33.869	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	285	THR	0	0.002	-0.016	32.559	0.000	0.000	0.000	0.000	0.000	0.000
261	A	286	ARG	1	1.008	1.010	33.476	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	287	GLY	0	-0.004	0.017	35.541	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	288	SER	0	-0.071	-0.060	31.711	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	289	TYR	0	-0.119	-0.054	27.802	0.002	0.002	0.000	0.000	0.000	0.000
265	A	290	ILE	0	0.035	0.024	28.900	0.001	0.001	0.000	0.000	0.000	0.000
266	A	291	CYS	0	-0.085	-0.025	28.440	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	292	PRO	0	0.018	-0.001	30.543	0.002	0.002	0.000	0.000	0.000	0.000
268	A	293	VAL	0	0.107	0.059	30.908	0.001	0.001	0.000	0.000	0.000	0.000
269	A	294	ILE	0	-0.004	-0.010	29.361	0.000	0.000	0.000	0.000	0.000	0.000
270	A	295	PHE	0	-0.058	-0.041	32.566	0.003	0.003	0.000	0.000	0.000	0.000
271	A	296	ASP	-1	-0.881	-0.943	36.108	0.000	0.000	0.000	0.000	0.000	0.000
272	A	297	ARG	1	0.804	0.881	32.900	0.013	0.013	0.000	0.000	0.000	0.000
273	A	298	TYR	0	-0.001	-0.005	36.177	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	299	LEU	0	-0.096	-0.058	37.608	0.001	0.001	0.000	0.000	0.000	0.000
275	A	300	ASP	-1	-0.860	-0.902	39.256	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	301	GLY	0	-0.014	-0.001	40.306	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	302	LYS	1	0.772	0.875	35.309	0.002	0.002	0.000	0.000	0.000	0.000
278	A	303	VAL	0	0.004	-0.020	33.539	0.003	0.003	0.000	0.000	0.000	0.000
279	A	304	LEU	0	-0.004	-0.020	26.943	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.824	-0.912	29.441	0.034	0.034	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.851	-0.914	31.041	0.007	0.007	0.000	0.000	0.000	0.000
282	A	307	TYR	0	-0.050	-0.050	28.290	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	308	GLU	-1	-0.781	-0.832	26.668	0.031	0.031	0.000	0.000	0.000	0.000
284	A	309	PRO	0	-0.029	-0.010	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	310	ARG	1	0.922	0.951	26.444	0.019	0.019	0.000	0.000	0.000	0.000
286	A	311	THR	0	-0.040	-0.022	27.199	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	312	GLU	-1	-0.831	-0.931	22.168	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	313	ARG	1	0.981	1.009	22.412	0.112	0.112	0.000	0.000	0.000	0.000
289	A	314	GLN	0	-0.024	-0.016	21.912	0.001	0.001	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.887	-0.958	20.440	0.001	0.001	0.000	0.000	0.000	0.000
291	A	316	ALA	0	0.017	0.015	18.382	0.004	0.004	0.000	0.000	0.000	0.000
292	A	317	GLU	-1	-0.968	-0.992	17.160	-0.128	-0.128	0.000	0.000	0.000	0.000
293	A	318	LEU	0	-0.137	-0.059	17.814	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	319	GLU	-1	-0.828	-0.903	12.568	0.008	0.008	0.000	0.000	0.000	0.000
295	A	320	GLY	0	-0.022	-0.012	12.198	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	321	LEU	0	-0.118	-0.056	12.988	0.080	0.080	0.000	0.000	0.000	0.000
297	A	322	THR	0	-0.020	-0.030	16.155	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	323	ARG	1	0.888	0.891	18.883	-0.069	-0.069	0.000	0.000	0.000	0.000
299	A	324	SER	0	-0.001	-0.037	22.368	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	325	GLU	-1	-0.831	-0.904	17.165	0.169	0.169	0.000	0.000	0.000	0.000
301	A	326	GLY	0	0.063	0.024	20.676	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	327	ALA	0	0.030	0.021	21.304	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	328	LEU	0	-0.011	-0.006	23.485	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	329	LYS	1	0.857	0.917	18.275	0.084	0.084	0.000	0.000	0.000	0.000
305	A	330	ARG	1	0.893	0.951	23.088	0.022	0.022	0.000	0.000	0.000	0.000
306	A	331	MET	0	-0.009	0.018	25.653	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.060	-0.024	24.257	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	333	GLU	-1	-0.828	-0.912	22.605	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.062	-0.033	27.125	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	335	GLU	-1	-0.846	-0.907	30.158	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	336	ARG	1	0.797	0.904	24.561	0.077	0.077	0.000	0.000	0.000	0.000
312	A	337	THR	0	0.016	0.018	31.022	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)