FMO DATABASE

FMODB ID: 1NYQZ

Calculation Name: 2F2F-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F2F

Chain ID: B

ChEMBL ID:

UniProt ID: O87120

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3572374.759055
FMO2-HF: Nuclear repulsion	3471964.388406
FMO2-HF: Total energy	-100410.37065
FMO2-MP2: Total energy	-100707.778461

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(B:23:ASN)

Summations of interaction energy for fragment #1(B:23: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.
-47.479	-38.436	25.458	-15.78	-18.717	-0.123

Interaction energy analysis for fragmet #1(B:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.007

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	B	25	SER	0	-0.040	-0.038	2.583	-2.108	1.524	0.567	-1.872	-2.327	0.002
4	B	26	ASP	-1	-0.893	-0.921	1.939	-13.537	-12.371	7.668	-4.569	-4.264	-0.049
5	B	27	PHE	0	-0.070	-0.036	3.017	2.208	2.809	0.019	-0.185	-0.435	0.001
6	B	28	LYS	1	0.831	0.897	7.524	1.333	1.333	0.000	0.000	0.000	0.000
7	B	29	VAL	0	0.027	0.017	8.933	0.331	0.331	0.000	0.000	0.000	0.000
8	B	30	ALA	0	0.001	-0.011	11.723	0.106	0.106	0.000	0.000	0.000	0.000
9	B	31	THR	0	0.013	0.004	15.447	0.035	0.035	0.000	0.000	0.000	0.000
10	B	32	TRP	0	-0.055	-0.037	18.318	0.020	0.020	0.000	0.000	0.000	0.000
11	B	33	ASN	0	0.004	-0.001	22.120	0.042	0.042	0.000	0.000	0.000	0.000
12	B	34	LEU	0	0.017	0.032	25.028	0.014	0.014	0.000	0.000	0.000	0.000
13	B	35	GLN	0	-0.013	-0.024	27.115	0.007	0.007	0.000	0.000	0.000	0.000
14	B	36	GLY	0	0.024	0.017	29.718	0.016	0.016	0.000	0.000	0.000	0.000
15	B	37	SER	0	-0.043	-0.030	31.272	0.013	0.013	0.000	0.000	0.000	0.000
16	B	38	SER	0	0.030	0.007	34.883	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	39	ALA	0	0.013	0.022	37.431	0.006	0.006	0.000	0.000	0.000	0.000
18	B	40	VAL	0	-0.023	-0.013	33.995	0.000	0.000	0.000	0.000	0.000	0.000
19	B	41	ASN	0	0.034	-0.001	29.316	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	42	GLU	-1	-0.727	-0.833	30.653	-0.209	-0.209	0.000	0.000	0.000	0.000
21	B	43	SER	0	0.011	0.007	30.965	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.848	0.928	29.098	0.274	0.274	0.000	0.000	0.000	0.000
23	B	45	TRP	0	0.042	0.006	22.493	-0.041	-0.041	0.000	0.000	0.000	0.000
24	B	46	ASN	0	-0.057	-0.057	26.595	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	47	ILE	0	-0.002	0.014	28.871	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	48	ASN	0	0.017	0.012	26.162	0.000	0.000	0.000	0.000	0.000	0.000
27	B	49	VAL	0	0.019	0.018	21.633	-0.038	-0.038	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.845	0.924	22.271	0.212	0.212	0.000	0.000	0.000	0.000
29	B	51	GLN	0	0.015	0.013	23.134	-0.036	-0.036	0.000	0.000	0.000	0.000
30	B	52	LEU	0	0.048	0.030	20.034	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	53	LEU	0	-0.007	0.019	17.281	-0.080	-0.080	0.000	0.000	0.000	0.000
32	B	54	SER	0	-0.081	-0.040	19.134	0.026	0.026	0.000	0.000	0.000	0.000
33	B	55	GLY	0	0.030	0.005	20.115	-0.038	-0.038	0.000	0.000	0.000	0.000
34	B	56	GLU	-1	-0.927	-0.974	17.375	-0.548	-0.548	0.000	0.000	0.000	0.000
35	B	57	GLN	0	-0.013	-0.009	15.641	-0.117	-0.117	0.000	0.000	0.000	0.000
36	B	58	GLY	0	0.015	0.037	16.612	-0.064	-0.064	0.000	0.000	0.000	0.000
37	B	59	ALA	0	-0.035	-0.023	14.356	-0.109	-0.109	0.000	0.000	0.000	0.000
38	B	60	ASP	-1	-0.826	-0.897	10.211	-1.398	-1.398	0.000	0.000	0.000	0.000
39	B	61	ILE	0	-0.024	-0.014	8.621	0.200	0.200	0.000	0.000	0.000	0.000
40	B	62	LEU	0	-0.021	-0.006	12.591	-0.105	-0.105	0.000	0.000	0.000	0.000
41	B	63	MET	0	-0.015	0.016	12.887	0.168	0.168	0.000	0.000	0.000	0.000
42	B	64	VAL	0	-0.011	-0.013	17.531	0.008	0.008	0.000	0.000	0.000	0.000
43	B	65	GLN	0	-0.020	-0.017	19.408	0.043	0.043	0.000	0.000	0.000	0.000
44	B	66	GLU	-1	-0.735	-0.845	23.743	-0.292	-0.292	0.000	0.000	0.000	0.000
45	B	67	ALA	0	0.039	0.023	24.185	0.010	0.010	0.000	0.000	0.000	0.000
46	B	68	GLY	0	0.028	0.033	26.263	0.014	0.014	0.000	0.000	0.000	0.000
47	B	69	SER	0	-0.038	0.006	28.810	0.013	0.013	0.000	0.000	0.000	0.000
48	B	70	LEU	0	0.029	0.010	24.098	-0.021	-0.021	0.000	0.000	0.000	0.000
49	B	71	PRO	0	0.006	0.008	25.874	0.016	0.016	0.000	0.000	0.000	0.000
50	B	72	SER	0	-0.027	-0.040	28.866	0.014	0.014	0.000	0.000	0.000	0.000
51	B	73	SER	0	-0.031	-0.011	29.702	0.008	0.008	0.000	0.000	0.000	0.000
52	B	74	ALA	0	-0.047	-0.024	25.614	0.002	0.002	0.000	0.000	0.000	0.000
53	B	75	VAL	0	-0.023	-0.016	26.113	0.014	0.014	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.792	0.878	24.975	0.014	0.014	0.000	0.000	0.000	0.000
55	B	77	THR	0	-0.025	-0.045	21.930	0.013	0.013	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.014	-0.007	25.217	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	79	ARG	1	0.777	0.897	16.034	-0.172	-0.172	0.000	0.000	0.000	0.000
58	B	80	VAL	0	0.022	0.016	23.927	-0.032	-0.032	0.000	0.000	0.000	0.000
59	B	81	ILE	0	-0.013	-0.020	19.279	0.030	0.030	0.000	0.000	0.000	0.000
60	B	82	GLN	0	-0.014	0.002	21.879	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	83	HIS	0	0.014	0.006	22.002	0.007	0.007	0.000	0.000	0.000	0.000
62	B	84	GLY	0	0.027	0.010	25.601	0.009	0.009	0.000	0.000	0.000	0.000
63	B	85	GLY	0	0.003	0.003	27.358	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	86	THR	0	-0.003	0.000	24.930	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	87	PRO	0	0.006	0.022	26.173	0.013	0.013	0.000	0.000	0.000	0.000
66	B	88	ILE	0	-0.010	0.000	19.670	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	89	GLU	-1	-0.782	-0.852	23.145	-0.031	-0.031	0.000	0.000	0.000	0.000
68	B	90	GLU	-1	-0.720	-0.802	18.615	0.002	0.002	0.000	0.000	0.000	0.000
69	B	91	TYR	0	-0.037	-0.034	21.577	0.024	0.024	0.000	0.000	0.000	0.000
70	B	92	THR	0	-0.012	0.000	20.718	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	93	TRP	0	-0.007	-0.013	22.151	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	94	ASN	0	0.040	0.002	22.689	-0.028	-0.028	0.000	0.000	0.000	0.000
73	B	95	LEU	0	0.024	0.018	20.475	0.004	0.004	0.000	0.000	0.000	0.000
74	B	96	GLY	0	0.005	0.019	24.690	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	97	THR	0	0.006	-0.003	26.951	0.011	0.011	0.000	0.000	0.000	0.000
76	B	98	ARG	1	0.998	0.982	28.872	0.053	0.053	0.000	0.000	0.000	0.000
77	B	99	SER	0	0.019	0.016	30.513	0.006	0.006	0.000	0.000	0.000	0.000
78	B	100	ARG	1	0.934	0.964	25.889	0.111	0.111	0.000	0.000	0.000	0.000
79	B	101	PRO	0	0.030	0.031	24.666	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	102	ASN	0	0.006	-0.004	21.102	-0.036	-0.036	0.000	0.000	0.000	0.000
81	B	103	MET	0	0.008	0.012	20.319	-0.027	-0.027	0.000	0.000	0.000	0.000
82	B	104	VAL	0	0.000	0.023	17.682	-0.046	-0.046	0.000	0.000	0.000	0.000
83	B	105	TYR	0	0.019	-0.008	16.409	0.059	0.059	0.000	0.000	0.000	0.000
84	B	106	ILE	0	-0.036	-0.029	17.979	-0.076	-0.076	0.000	0.000	0.000	0.000
85	B	107	TYR	0	0.003	-0.010	15.347	0.059	0.059	0.000	0.000	0.000	0.000
86	B	108	TYR	0	-0.034	-0.040	19.350	-0.044	-0.044	0.000	0.000	0.000	0.000
87	B	109	SER	0	0.034	-0.004	22.565	0.033	0.033	0.000	0.000	0.000	0.000
88	B	110	ARG	1	0.850	0.926	24.427	0.101	0.101	0.000	0.000	0.000	0.000
89	B	111	LEU	0	0.032	0.001	24.899	0.019	0.019	0.000	0.000	0.000	0.000
90	B	112	ASP	-1	-0.753	-0.843	28.890	-0.161	-0.161	0.000	0.000	0.000	0.000
91	B	113	VAL	0	0.024	-0.026	31.912	0.006	0.006	0.000	0.000	0.000	0.000
92	B	114	GLY	0	-0.012	0.009	34.449	0.009	0.009	0.000	0.000	0.000	0.000
93	B	115	ALA	0	-0.019	-0.016	35.792	0.005	0.005	0.000	0.000	0.000	0.000
94	B	116	ASN	0	-0.055	0.002	32.186	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	117	ARG	1	0.848	0.884	31.634	0.227	0.227	0.000	0.000	0.000	0.000
96	B	118	VAL	0	-0.048	-0.036	28.780	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	119	ASN	0	-0.036	-0.027	26.913	0.008	0.008	0.000	0.000	0.000	0.000
98	B	120	LEU	0	-0.005	0.000	21.844	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	121	ALA	0	-0.006	-0.012	20.955	0.045	0.045	0.000	0.000	0.000	0.000
100	B	122	ILE	0	0.000	0.009	14.139	-0.058	-0.058	0.000	0.000	0.000	0.000
101	B	123	VAL	0	-0.023	0.001	17.381	0.080	0.080	0.000	0.000	0.000	0.000
102	B	124	SER	0	0.032	-0.004	12.442	-0.197	-0.197	0.000	0.000	0.000	0.000
103	B	125	ARG	1	0.827	0.897	13.175	0.629	0.629	0.000	0.000	0.000	0.000
104	B	126	ARG	1	0.925	0.980	5.605	0.585	0.585	0.000	0.000	0.000	0.000
105	B	127	GLN	0	-0.004	0.009	12.577	-0.041	-0.041	0.000	0.000	0.000	0.000
106	B	128	ALA	0	0.033	0.019	12.095	0.032	0.032	0.000	0.000	0.000	0.000
107	B	129	ASP	-1	-0.786	-0.869	10.208	1.054	1.054	0.000	0.000	0.000	0.000
108	B	130	GLU	-1	-0.854	-0.912	13.008	0.665	0.665	0.000	0.000	0.000	0.000
109	B	131	ALA	0	0.000	-0.010	14.168	-0.107	-0.107	0.000	0.000	0.000	0.000
110	B	132	PHE	0	-0.024	-0.009	12.166	0.048	0.048	0.000	0.000	0.000	0.000
111	B	133	ILE	0	-0.008	-0.008	17.640	-0.065	-0.065	0.000	0.000	0.000	0.000
112	B	134	VAL	0	-0.014	0.001	17.297	0.044	0.044	0.000	0.000	0.000	0.000
113	B	135	HIS	0	0.025	0.004	20.398	-0.057	-0.057	0.000	0.000	0.000	0.000
114	B	136	SER	0	0.011	0.023	23.538	0.014	0.014	0.000	0.000	0.000	0.000
115	B	137	ASP	-1	-0.810	-0.905	24.983	-0.172	-0.172	0.000	0.000	0.000	0.000
116	B	138	SER	0	-0.021	-0.019	28.213	0.011	0.011	0.000	0.000	0.000	0.000
117	B	139	SER	0	-0.017	-0.008	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	140	VAL	0	-0.005	-0.001	27.899	0.006	0.006	0.000	0.000	0.000	0.000
119	B	141	LEU	0	-0.065	-0.020	30.684	0.012	0.012	0.000	0.000	0.000	0.000
120	B	142	GLN	0	0.024	-0.001	32.120	0.009	0.009	0.000	0.000	0.000	0.000
121	B	143	SER	0	-0.074	-0.037	27.227	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	144	ARG	1	0.851	0.908	25.335	0.308	0.308	0.000	0.000	0.000	0.000
123	B	145	PRO	0	0.011	0.018	22.639	-0.024	-0.024	0.000	0.000	0.000	0.000
124	B	146	ALA	0	0.002	0.012	17.666	-0.029	-0.029	0.000	0.000	0.000	0.000
125	B	147	VAL	0	0.006	-0.001	18.864	0.061	0.061	0.000	0.000	0.000	0.000
126	B	148	GLY	0	0.039	0.002	15.014	-0.106	-0.106	0.000	0.000	0.000	0.000
127	B	149	ILE	0	-0.062	-0.018	11.542	0.113	0.113	0.000	0.000	0.000	0.000
128	B	150	ARG	1	0.790	0.871	8.928	-1.346	-1.346	0.000	0.000	0.000	0.000
129	B	151	ILE	0	-0.025	-0.011	6.365	-0.043	-0.043	0.000	0.000	0.000	0.000
130	B	152	GLY	0	0.020	0.010	5.752	0.015	0.015	0.000	0.000	0.000	0.000
131	B	153	THR	0	0.007	0.005	3.922	-1.228	-1.016	-0.001	-0.034	-0.177	0.000
132	B	154	ASP	-1	-0.804	-0.893	2.106	-7.159	-7.444	7.946	-3.563	-4.098	-0.055
133	B	155	VAL	0	-0.029	-0.024	5.192	-0.070	-0.016	-0.001	-0.002	-0.051	0.000
134	B	156	PHE	0	0.014	0.000	5.457	-0.181	-0.181	0.000	0.000	0.000	0.000
135	B	157	PHE	0	0.033	-0.003	10.653	0.240	0.240	0.000	0.000	0.000	0.000
136	B	158	THR	0	-0.003	0.004	14.311	-0.124	-0.124	0.000	0.000	0.000	0.000
137	B	159	VAL	0	0.007	-0.005	17.432	0.083	0.083	0.000	0.000	0.000	0.000
138	B	160	HIS	0	-0.031	-0.048	20.156	-0.037	-0.037	0.000	0.000	0.000	0.000
139	B	161	ALA	0	0.027	0.054	23.751	0.043	0.043	0.000	0.000	0.000	0.000
140	B	162	LEU	0	-0.021	-0.015	25.299	0.011	0.011	0.000	0.000	0.000	0.000
141	B	163	ALA	0	0.029	0.005	29.140	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	164	THR	0	-0.034	-0.007	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	165	GLY	0	0.033	0.012	30.148	0.008	0.008	0.000	0.000	0.000	0.000
144	B	166	GLY	0	0.035	0.018	26.494	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	167	SER	0	-0.027	-0.013	26.214	-0.023	-0.023	0.000	0.000	0.000	0.000
146	B	168	ASP	-1	-0.725	-0.845	26.272	-0.300	-0.300	0.000	0.000	0.000	0.000
147	B	169	ALA	0	0.011	0.004	22.140	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	170	VAL	0	0.006	0.003	21.607	-0.032	-0.032	0.000	0.000	0.000	0.000
149	B	171	SER	0	-0.025	-0.036	21.835	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	172	LEU	0	-0.016	-0.014	20.236	0.008	0.008	0.000	0.000	0.000	0.000
151	B	173	ILE	0	-0.001	0.005	16.124	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	174	ARG	1	0.788	0.880	17.691	0.227	0.227	0.000	0.000	0.000	0.000
153	B	175	ASN	0	0.037	-0.006	19.402	0.031	0.031	0.000	0.000	0.000	0.000
154	B	176	ILE	0	-0.003	0.021	13.975	0.071	0.071	0.000	0.000	0.000	0.000
155	B	177	PHE	0	0.048	0.007	14.401	0.085	0.085	0.000	0.000	0.000	0.000
156	B	178	THR	0	-0.006	-0.011	16.069	0.060	0.060	0.000	0.000	0.000	0.000
157	B	179	THR	0	-0.069	-0.044	16.418	0.079	0.079	0.000	0.000	0.000	0.000
158	B	180	PHE	0	-0.030	-0.014	12.112	0.096	0.096	0.000	0.000	0.000	0.000
159	B	181	THR	0	0.055	0.046	11.349	0.111	0.111	0.000	0.000	0.000	0.000
160	B	182	SER	0	-0.028	-0.032	13.632	0.058	0.058	0.000	0.000	0.000	0.000
161	B	183	SER	0	-0.055	-0.018	17.194	0.037	0.037	0.000	0.000	0.000	0.000
162	B	184	PRO	0	0.007	0.033	14.939	-0.021	-0.021	0.000	0.000	0.000	0.000
163	B	185	SER	0	0.001	-0.014	17.506	0.004	0.004	0.000	0.000	0.000	0.000
164	B	186	SER	0	-0.082	-0.067	16.427	-0.052	-0.052	0.000	0.000	0.000	0.000
165	B	187	PRO	0	0.018	0.000	15.988	0.012	0.012	0.000	0.000	0.000	0.000
166	B	188	GLU	-1	-0.788	-0.876	12.474	1.106	1.106	0.000	0.000	0.000	0.000
167	B	189	ARG	1	0.850	0.922	11.342	-0.251	-0.251	0.000	0.000	0.000	0.000
168	B	190	ARG	1	0.832	0.918	11.772	-0.530	-0.530	0.000	0.000	0.000	0.000
169	B	191	GLY	0	-0.008	-0.002	8.182	-0.262	-0.262	0.000	0.000	0.000	0.000
170	B	192	TYR	0	-0.043	-0.021	6.829	1.172	1.172	0.000	0.000	0.000	0.000
171	B	193	SER	0	0.054	0.045	3.180	-2.724	-1.669	0.062	-0.535	-0.582	0.006
172	B	194	TRP	0	-0.037	-0.021	5.962	-0.122	-0.122	0.000	0.000	0.000	0.000
173	B	195	MET	0	-0.003	0.003	8.336	-0.512	-0.512	0.000	0.000	0.000	0.000
174	B	196	VAL	0	-0.021	-0.011	10.079	0.234	0.234	0.000	0.000	0.000	0.000
175	B	197	VAL	0	0.008	-0.005	12.897	-0.072	-0.072	0.000	0.000	0.000	0.000
176	B	198	GLY	0	0.015	0.002	15.666	0.093	0.093	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.777	-0.889	19.380	-0.461	-0.461	0.000	0.000	0.000	0.000
178	B	200	PHE	0	0.027	0.000	17.415	0.066	0.066	0.000	0.000	0.000	0.000
179	B	201	ASN	0	-0.069	-0.036	23.158	0.051	0.051	0.000	0.000	0.000	0.000
180	B	202	ARG	1	0.860	0.930	24.269	0.430	0.430	0.000	0.000	0.000	0.000
181	B	203	ALA	0	0.061	0.044	24.691	-0.041	-0.041	0.000	0.000	0.000	0.000
182	B	204	PRO	0	0.057	0.027	20.230	0.018	0.018	0.000	0.000	0.000	0.000
183	B	205	VAL	0	0.048	0.024	21.893	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	206	ASN	0	-0.010	0.003	23.735	0.024	0.024	0.000	0.000	0.000	0.000
185	B	207	LEU	0	0.032	0.021	19.750	0.037	0.037	0.000	0.000	0.000	0.000
186	B	208	GLU	-1	-0.804	-0.890	19.038	-0.622	-0.622	0.000	0.000	0.000	0.000
187	B	209	ALA	0	-0.030	-0.019	21.382	0.024	0.024	0.000	0.000	0.000	0.000
188	B	210	ALA	0	-0.014	-0.008	24.632	0.032	0.032	0.000	0.000	0.000	0.000
189	B	211	LEU	0	0.028	0.007	18.134	0.029	0.029	0.000	0.000	0.000	0.000
190	B	212	ARG	1	0.801	0.878	21.477	0.539	0.539	0.000	0.000	0.000	0.000
191	B	213	GLN	0	-0.023	0.001	22.790	0.022	0.022	0.000	0.000	0.000	0.000
192	B	214	GLU	-1	-0.823	-0.881	22.251	-0.217	-0.217	0.000	0.000	0.000	0.000
193	B	215	PRO	0	0.026	0.003	20.845	-0.036	-0.036	0.000	0.000	0.000	0.000
194	B	216	ALA	0	-0.036	-0.010	19.091	-0.039	-0.039	0.000	0.000	0.000	0.000
195	B	217	VAL	0	0.081	0.049	16.911	-0.022	-0.022	0.000	0.000	0.000	0.000
196	B	218	SER	0	-0.019	0.004	15.876	-0.092	-0.092	0.000	0.000	0.000	0.000
197	B	219	GLU	-1	-0.846	-0.901	16.291	-0.427	-0.427	0.000	0.000	0.000	0.000
198	B	220	ASN	0	-0.074	-0.047	12.616	-0.078	-0.078	0.000	0.000	0.000	0.000
199	B	221	THR	0	-0.029	-0.018	11.639	-0.071	-0.071	0.000	0.000	0.000	0.000
200	B	222	ILE	0	0.021	0.016	9.976	0.086	0.086	0.000	0.000	0.000	0.000
201	B	223	ILE	0	-0.018	-0.008	12.576	-0.105	-0.105	0.000	0.000	0.000	0.000
202	B	224	ILE	0	-0.005	0.001	10.162	0.003	0.003	0.000	0.000	0.000	0.000
203	B	225	ALA	0	0.022	-0.013	14.782	0.016	0.016	0.000	0.000	0.000	0.000
204	B	226	PRO	0	-0.024	-0.004	17.969	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	227	THR	0	-0.006	-0.022	20.339	0.008	0.008	0.000	0.000	0.000	0.000
206	B	228	GLU	-1	-0.898	-0.927	23.475	-0.476	-0.476	0.000	0.000	0.000	0.000
207	B	229	PRO	0	-0.006	-0.005	24.669	-0.029	-0.029	0.000	0.000	0.000	0.000
208	B	230	THR	0	0.008	-0.028	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	231	HIS	0	0.052	0.054	25.371	0.009	0.009	0.000	0.000	0.000	0.000
210	B	232	ARG	1	0.829	0.901	28.815	0.323	0.323	0.000	0.000	0.000	0.000
211	B	233	SER	0	-0.062	-0.038	31.830	0.011	0.011	0.000	0.000	0.000	0.000
212	B	234	GLY	0	0.015	0.009	31.477	0.013	0.013	0.000	0.000	0.000	0.000
213	B	235	ASN	0	-0.048	-0.030	29.002	-0.020	-0.020	0.000	0.000	0.000	0.000
214	B	236	ILE	0	0.007	0.009	22.973	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	237	LEU	0	-0.040	-0.026	24.522	0.009	0.009	0.000	0.000	0.000	0.000
216	B	238	ASP	-1	-0.813	-0.849	21.320	-0.553	-0.553	0.000	0.000	0.000	0.000
217	B	239	TYR	0	-0.037	-0.048	17.759	-0.039	-0.039	0.000	0.000	0.000	0.000
218	B	240	ALA	0	0.036	0.017	12.773	0.030	0.030	0.000	0.000	0.000	0.000
219	B	241	ILE	0	-0.017	-0.008	13.486	0.056	0.056	0.000	0.000	0.000	0.000
220	B	242	LEU	0	-0.026	-0.004	6.892	0.046	0.046	0.000	0.000	0.000	0.000
221	B	243	HIS	0	0.041	0.008	8.783	0.368	0.368	0.000	0.000	0.000	0.000
222	B	244	ASP	-1	-0.780	-0.882	2.733	-17.187	-14.322	0.435	-1.603	-1.696	-0.019
223	B	245	ALA	0	0.026	0.014	4.794	0.242	0.306	-0.001	-0.003	-0.060	0.000
224	B	246	HIS	0	-0.035	-0.010	2.063	-11.427	-11.865	8.766	-3.409	-4.918	-0.009
225	B	247	LEU	0	-0.035	0.002	4.806	0.520	0.553	-0.001	-0.001	-0.030	0.000
226	B	248	PRO	0	0.005	-0.003	7.486	0.299	0.299	0.000	0.000	0.000	0.000
227	B	249	ARG	1	0.931	0.959	11.053	0.099	0.099	0.000	0.000	0.000	0.000
228	B	250	ARG	1	0.828	0.886	13.765	0.442	0.442	0.000	0.000	0.000	0.000
229	B	251	GLU	-1	-0.815	-0.880	11.905	-0.697	-0.697	0.000	0.000	0.000	0.000
230	B	252	GLN	0	0.024	0.018	7.926	-0.507	-0.507	0.000	0.000	0.000	0.000
231	B	253	ALA	0	0.010	-0.002	9.732	-0.322	-0.322	0.000	0.000	0.000	0.000
232	B	254	ARG	1	0.776	0.862	9.621	0.980	0.980	0.000	0.000	0.000	0.000
233	B	255	GLH	0	-0.033	-0.041	4.029	0.477	0.561	-0.001	-0.004	-0.079	0.000
234	B	256	ARG	1	0.815	0.902	7.200	2.220	2.220	0.000	0.000	0.000	0.000
235	B	257	ILE	0	0.032	0.030	5.272	-0.126	-0.126	0.000	0.000	0.000	0.000
236	B	258	GLY	0	0.065	0.051	9.540	0.243	0.243	0.000	0.000	0.000	0.000
237	B	259	ALA	0	-0.007	-0.019	12.866	-0.131	-0.131	0.000	0.000	0.000	0.000
238	B	260	SER	0	0.018	0.008	15.513	0.100	0.100	0.000	0.000	0.000	0.000
239	B	261	LEU	0	0.024	0.018	18.677	-0.040	-0.040	0.000	0.000	0.000	0.000
240	B	262	MET	0	-0.041	0.000	16.648	0.013	0.013	0.000	0.000	0.000	0.000
241	B	263	LEU	0	0.028	-0.016	20.798	0.048	0.048	0.000	0.000	0.000	0.000
242	B	264	ASN	0	0.026	0.017	19.230	0.045	0.045	0.000	0.000	0.000	0.000
243	B	265	GLN	0	-0.048	-0.030	20.080	0.016	0.016	0.000	0.000	0.000	0.000
244	B	266	LEU	0	-0.033	0.001	23.169	0.041	0.041	0.000	0.000	0.000	0.000
245	B	267	ARG	1	0.837	0.902	24.401	0.452	0.452	0.000	0.000	0.000	0.000
246	B	268	SER	0	-0.024	-0.016	29.692	0.032	0.032	0.000	0.000	0.000	0.000
247	B	269	GLN	0	0.054	0.035	30.714	-0.036	-0.036	0.000	0.000	0.000	0.000
248	B	270	ILE	0	0.040	0.040	27.719	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	271	THR	0	-0.027	-0.039	30.117	0.019	0.019	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.031	-0.019	27.917	0.017	0.017	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.796	-0.887	30.982	-0.293	-0.293	0.000	0.000	0.000	0.000
252	B	274	HIS	1	0.818	0.905	25.596	0.444	0.444	0.000	0.000	0.000	0.000
253	B	275	PHE	0	-0.012	-0.006	25.226	0.018	0.018	0.000	0.000	0.000	0.000
254	B	276	PRO	0	-0.019	-0.002	21.651	-0.023	-0.023	0.000	0.000	0.000	0.000
255	B	277	VAL	0	-0.021	-0.004	17.568	0.009	0.009	0.000	0.000	0.000	0.000
256	B	278	SER	0	-0.029	-0.032	15.666	-0.022	-0.022	0.000	0.000	0.000	0.000
257	B	279	PHE	0	0.009	-0.009	11.454	0.103	0.103	0.000	0.000	0.000	0.000
258	B	280	VAL	0	0.006	0.007	10.180	-0.182	-0.182	0.000	0.000	0.000	0.000
259	B	281	HIS	0	-0.034	-0.017	7.634	0.245	0.245	0.000	0.000	0.000	0.000
260	B	282	ASP	-1	-0.843	-0.914	9.207	-1.386	-1.386	0.000	0.000	0.000	0.000
261	B	283	ARG	1	0.937	0.981	11.995	0.946	0.946	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:ASN)