FMO DATABASE

FMODB ID: VQN41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3572312.691227
FMO2-HF: Nuclear repulsion	3471902.730563
FMO2-HF: Total energy	-100409.960664
FMO2-MP2: Total energy	-100707.35947

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.
-40.67	-38.973	33.259	-16.431	-18.524	-0.136

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 : -0.022 / q_NPA : -0.023

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	-0.043	-0.015	2.835	-2.913	1.079	0.202	-1.960	-2.235	0.007
4	B	26	ASP	-1	-0.869	-0.932	2.042	-13.437	-10.135	6.336	-4.618	-5.020	-0.058
5	B	27	PHE	0	-0.112	-0.058	2.934	2.334	3.073	0.035	-0.259	-0.514	0.002
6	B	28	LYS	1	0.835	0.926	7.046	1.371	1.371	0.000	0.000	0.000	0.000
7	B	29	VAL	0	0.009	0.003	9.049	0.252	0.252	0.000	0.000	0.000	0.000
8	B	30	ALA	0	0.024	0.000	11.850	0.097	0.097	0.000	0.000	0.000	0.000
9	B	31	THR	0	0.020	0.013	15.535	0.029	0.029	0.000	0.000	0.000	0.000
10	B	32	TRP	0	-0.052	-0.042	18.185	0.033	0.033	0.000	0.000	0.000	0.000
11	B	33	ASN	0	0.026	0.018	21.912	0.038	0.038	0.000	0.000	0.000	0.000
12	B	34	LEU	0	0.003	0.015	24.744	0.017	0.017	0.000	0.000	0.000	0.000
13	B	35	GLN	0	0.005	-0.010	26.727	0.009	0.009	0.000	0.000	0.000	0.000
14	B	36	GLY	0	0.004	0.010	29.185	0.017	0.017	0.000	0.000	0.000	0.000
15	B	37	SER	0	-0.017	-0.021	30.875	0.011	0.011	0.000	0.000	0.000	0.000
16	B	38	SER	0	0.034	0.005	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	39	ALA	0	-0.004	0.016	36.801	0.006	0.006	0.000	0.000	0.000	0.000
18	B	40	VAL	0	-0.017	-0.011	33.817	0.001	0.001	0.000	0.000	0.000	0.000
19	B	41	ASN	0	0.032	0.001	29.150	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	42	GLU	-1	-0.745	-0.856	30.363	-0.207	-0.207	0.000	0.000	0.000	0.000
21	B	43	SER	0	0.017	0.005	30.686	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.881	0.944	28.898	0.267	0.267	0.000	0.000	0.000	0.000
23	B	45	TRP	0	0.032	0.010	22.137	-0.041	-0.041	0.000	0.000	0.000	0.000
24	B	46	ASN	0	-0.049	-0.051	26.278	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	47	ILE	0	-0.001	0.018	28.732	0.001	0.001	0.000	0.000	0.000	0.000
26	B	48	ASN	0	0.028	0.022	25.986	0.003	0.003	0.000	0.000	0.000	0.000
27	B	49	VAL	0	0.019	0.024	21.389	-0.033	-0.033	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.856	0.919	22.152	0.206	0.206	0.000	0.000	0.000	0.000
29	B	51	GLN	0	0.011	0.003	23.062	-0.027	-0.027	0.000	0.000	0.000	0.000
30	B	52	LEU	0	0.026	0.017	19.722	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	53	LEU	0	0.009	0.012	17.134	-0.070	-0.070	0.000	0.000	0.000	0.000
32	B	54	SER	0	-0.092	-0.028	18.564	0.013	0.013	0.000	0.000	0.000	0.000
33	B	55	GLY	0	0.042	0.011	19.911	-0.039	-0.039	0.000	0.000	0.000	0.000
34	B	56	GLU	-1	-0.925	-0.968	17.788	-0.474	-0.474	0.000	0.000	0.000	0.000
35	B	57	GLN	0	-0.027	-0.023	15.992	-0.093	-0.093	0.000	0.000	0.000	0.000
36	B	58	GLY	0	0.011	0.039	16.585	-0.056	-0.056	0.000	0.000	0.000	0.000
37	B	59	ALA	0	-0.041	-0.034	13.956	-0.098	-0.098	0.000	0.000	0.000	0.000
38	B	60	ASP	-1	-0.860	-0.917	9.878	-1.398	-1.398	0.000	0.000	0.000	0.000
39	B	61	ILE	0	-0.014	-0.019	8.270	0.199	0.199	0.000	0.000	0.000	0.000
40	B	62	LEU	0	-0.023	-0.009	12.308	-0.073	-0.073	0.000	0.000	0.000	0.000
41	B	63	MET	0	-0.025	0.002	13.017	0.087	0.087	0.000	0.000	0.000	0.000
42	B	64	VAL	0	-0.001	-0.013	17.120	0.012	0.012	0.000	0.000	0.000	0.000
43	B	65	GLN	0	-0.020	-0.020	19.360	0.046	0.046	0.000	0.000	0.000	0.000
44	B	66	GLU	-1	-0.770	-0.871	23.528	-0.282	-0.282	0.000	0.000	0.000	0.000
45	B	67	ALA	0	0.031	0.009	24.057	0.009	0.009	0.000	0.000	0.000	0.000
46	B	68	GLY	0	0.026	0.045	26.180	0.013	0.013	0.000	0.000	0.000	0.000
47	B	69	SER	0	-0.039	0.000	28.384	0.009	0.009	0.000	0.000	0.000	0.000
48	B	70	LEU	0	0.022	0.011	23.732	-0.022	-0.022	0.000	0.000	0.000	0.000
49	B	71	PRO	0	0.009	0.005	25.298	0.016	0.016	0.000	0.000	0.000	0.000
50	B	72	SER	0	0.000	-0.027	28.291	0.013	0.013	0.000	0.000	0.000	0.000
51	B	73	SER	0	-0.067	-0.031	28.943	0.008	0.008	0.000	0.000	0.000	0.000
52	B	74	ALA	0	-0.050	-0.022	25.235	0.007	0.007	0.000	0.000	0.000	0.000
53	B	75	VAL	0	-0.007	-0.004	25.861	0.015	0.015	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.796	0.901	24.991	0.031	0.031	0.000	0.000	0.000	0.000
55	B	77	THR	0	-0.037	-0.046	21.972	0.014	0.014	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.039	0.001	25.126	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	79	ARG	1	0.777	0.888	15.617	-0.115	-0.115	0.000	0.000	0.000	0.000
58	B	80	VAL	0	0.019	0.014	23.537	-0.031	-0.031	0.000	0.000	0.000	0.000
59	B	81	ILE	0	-0.019	-0.018	18.804	0.028	0.028	0.000	0.000	0.000	0.000
60	B	82	GLN	0	0.006	0.008	21.225	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	83	HIS	0	0.031	0.015	21.163	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	84	GLY	0	0.014	0.014	25.190	0.006	0.006	0.000	0.000	0.000	0.000
63	B	85	GLY	0	-0.001	-0.003	26.403	0.001	0.001	0.000	0.000	0.000	0.000
64	B	86	THR	0	-0.018	-0.010	24.753	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	87	PRO	0	0.011	0.014	25.308	0.010	0.010	0.000	0.000	0.000	0.000
66	B	88	ILE	0	-0.004	0.001	19.081	-0.031	-0.031	0.000	0.000	0.000	0.000
67	B	89	GLU	-1	-0.801	-0.868	22.815	-0.052	-0.052	0.000	0.000	0.000	0.000
68	B	90	GLU	-1	-0.725	-0.807	18.296	-0.037	-0.037	0.000	0.000	0.000	0.000
69	B	91	TYR	0	-0.037	-0.043	20.971	0.025	0.025	0.000	0.000	0.000	0.000
70	B	92	THR	0	-0.015	0.003	20.543	-0.023	-0.023	0.000	0.000	0.000	0.000
71	B	93	TRP	0	0.005	-0.009	21.770	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	94	ASN	0	0.040	0.000	22.526	-0.033	-0.033	0.000	0.000	0.000	0.000
73	B	95	LEU	0	-0.007	0.004	20.504	0.006	0.006	0.000	0.000	0.000	0.000
74	B	96	GLY	0	0.019	0.016	24.749	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	97	THR	0	0.011	0.007	26.921	0.010	0.010	0.000	0.000	0.000	0.000
76	B	98	ARG	1	1.000	0.989	28.819	0.054	0.054	0.000	0.000	0.000	0.000
77	B	99	SER	0	0.013	0.000	29.926	0.004	0.004	0.000	0.000	0.000	0.000
78	B	100	ARG	1	0.932	0.971	25.666	0.099	0.099	0.000	0.000	0.000	0.000
79	B	101	PRO	0	0.009	0.013	24.575	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	102	ASN	0	0.017	0.006	20.859	-0.034	-0.034	0.000	0.000	0.000	0.000
81	B	103	MET	0	-0.003	0.016	19.913	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	104	VAL	0	0.027	0.034	17.159	-0.040	-0.040	0.000	0.000	0.000	0.000
83	B	105	TYR	0	-0.032	-0.025	16.004	0.061	0.061	0.000	0.000	0.000	0.000
84	B	106	ILE	0	-0.035	-0.023	17.476	-0.076	-0.076	0.000	0.000	0.000	0.000
85	B	107	TYR	0	0.002	-0.016	15.039	0.059	0.059	0.000	0.000	0.000	0.000
86	B	108	TYR	0	-0.030	-0.042	18.984	-0.039	-0.039	0.000	0.000	0.000	0.000
87	B	109	SER	0	0.029	0.003	22.138	0.032	0.032	0.000	0.000	0.000	0.000
88	B	110	ARG	1	0.898	0.951	23.903	0.109	0.109	0.000	0.000	0.000	0.000
89	B	111	LEU	0	0.023	0.006	24.721	0.020	0.020	0.000	0.000	0.000	0.000
90	B	112	ASP	-1	-0.758	-0.850	28.598	-0.162	-0.162	0.000	0.000	0.000	0.000
91	B	113	VAL	0	-0.012	-0.014	31.605	0.005	0.005	0.000	0.000	0.000	0.000
92	B	114	GLY	0	-0.014	0.008	34.178	0.009	0.009	0.000	0.000	0.000	0.000
93	B	115	ALA	0	-0.014	-0.022	35.341	0.006	0.006	0.000	0.000	0.000	0.000
94	B	116	ASN	0	-0.049	-0.018	31.513	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	117	ARG	1	0.858	0.879	31.268	0.221	0.221	0.000	0.000	0.000	0.000
96	B	118	VAL	0	-0.048	-0.029	28.258	-0.024	-0.024	0.000	0.000	0.000	0.000
97	B	119	ASN	0	-0.036	-0.020	26.310	0.014	0.014	0.000	0.000	0.000	0.000
98	B	120	LEU	0	-0.001	0.008	21.224	-0.024	-0.024	0.000	0.000	0.000	0.000
99	B	121	ALA	0	0.008	-0.008	20.378	0.043	0.043	0.000	0.000	0.000	0.000
100	B	122	ILE	0	0.003	0.025	13.610	-0.051	-0.051	0.000	0.000	0.000	0.000
101	B	123	VAL	0	-0.041	-0.015	16.631	0.084	0.084	0.000	0.000	0.000	0.000
102	B	124	SER	0	0.037	-0.010	12.027	-0.203	-0.203	0.000	0.000	0.000	0.000
103	B	125	ARG	1	0.892	0.936	12.970	0.625	0.625	0.000	0.000	0.000	0.000
104	B	126	ARG	1	0.940	0.986	5.738	0.485	0.485	0.000	0.000	0.000	0.000
105	B	127	GLN	0	0.005	0.014	12.400	-0.052	-0.052	0.000	0.000	0.000	0.000
106	B	128	ALA	0	0.008	0.013	11.679	0.025	0.025	0.000	0.000	0.000	0.000
107	B	129	ASP	-1	-0.809	-0.904	9.835	0.805	0.805	0.000	0.000	0.000	0.000
108	B	130	GLU	-1	-0.863	-0.926	12.706	0.530	0.530	0.000	0.000	0.000	0.000
109	B	131	ALA	0	-0.001	0.002	13.515	-0.107	-0.107	0.000	0.000	0.000	0.000
110	B	132	PHE	0	-0.026	-0.015	12.097	0.052	0.052	0.000	0.000	0.000	0.000
111	B	133	ILE	0	0.002	-0.005	17.208	-0.064	-0.064	0.000	0.000	0.000	0.000
112	B	134	VAL	0	-0.019	-0.002	17.067	0.042	0.042	0.000	0.000	0.000	0.000
113	B	135	HIS	0	0.026	0.005	20.159	-0.047	-0.047	0.000	0.000	0.000	0.000
114	B	136	SER	0	0.037	0.025	23.006	0.003	0.003	0.000	0.000	0.000	0.000
115	B	137	ASP	-1	-0.831	-0.924	24.777	-0.172	-0.172	0.000	0.000	0.000	0.000
116	B	138	SER	0	0.001	-0.006	27.993	0.012	0.012	0.000	0.000	0.000	0.000
117	B	139	SER	0	-0.055	-0.001	25.503	0.000	0.000	0.000	0.000	0.000	0.000
118	B	140	VAL	0	0.029	0.021	27.818	0.005	0.005	0.000	0.000	0.000	0.000
119	B	141	LEU	0	-0.086	-0.030	30.691	0.011	0.011	0.000	0.000	0.000	0.000
120	B	142	GLN	0	0.032	-0.006	32.304	0.005	0.005	0.000	0.000	0.000	0.000
121	B	143	SER	0	-0.067	-0.017	27.070	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	144	ARG	1	0.890	0.935	25.166	0.302	0.302	0.000	0.000	0.000	0.000
123	B	145	PRO	0	-0.009	0.005	22.654	-0.015	-0.015	0.000	0.000	0.000	0.000
124	B	146	ALA	0	-0.018	0.005	17.605	-0.033	-0.033	0.000	0.000	0.000	0.000
125	B	147	VAL	0	0.011	-0.002	18.052	0.060	0.060	0.000	0.000	0.000	0.000
126	B	148	GLY	0	0.047	0.005	14.492	-0.104	-0.104	0.000	0.000	0.000	0.000
127	B	149	ILE	0	-0.058	-0.011	11.078	0.131	0.131	0.000	0.000	0.000	0.000
128	B	150	ARG	1	0.835	0.901	8.572	-1.114	-1.114	0.000	0.000	0.000	0.000
129	B	151	ILE	0	-0.007	0.018	6.348	0.111	0.111	0.000	0.000	0.000	0.000
130	B	152	GLY	0	0.008	-0.004	5.528	-0.082	-0.082	0.000	0.000	0.000	0.000
131	B	153	THR	0	0.010	0.006	4.205	-0.778	-0.621	-0.001	-0.019	-0.136	0.000
132	B	154	ASP	-1	-0.785	-0.869	1.820	-6.818	-14.020	17.200	-5.168	-4.831	-0.067
133	B	155	VAL	0	-0.044	-0.041	5.131	0.033	0.088	-0.001	-0.004	-0.050	0.000
134	B	156	PHE	0	0.021	0.011	5.156	-0.107	-0.107	0.000	0.000	0.000	0.000
135	B	157	PHE	0	0.043	-0.010	10.509	0.236	0.236	0.000	0.000	0.000	0.000
136	B	158	THR	0	-0.022	0.005	14.047	-0.109	-0.109	0.000	0.000	0.000	0.000
137	B	159	VAL	0	0.024	-0.003	17.067	0.083	0.083	0.000	0.000	0.000	0.000
138	B	160	HIS	0	-0.043	-0.044	19.979	-0.034	-0.034	0.000	0.000	0.000	0.000
139	B	161	ALA	0	0.022	0.042	23.510	0.039	0.039	0.000	0.000	0.000	0.000
140	B	162	LEU	0	-0.044	-0.034	25.066	0.009	0.009	0.000	0.000	0.000	0.000
141	B	163	ALA	0	0.045	0.014	28.812	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	164	THR	0	-0.027	-0.008	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	165	GLY	0	0.035	0.013	30.236	0.010	0.010	0.000	0.000	0.000	0.000
144	B	166	GLY	0	0.055	0.033	26.571	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	167	SER	0	-0.048	-0.037	26.315	-0.020	-0.020	0.000	0.000	0.000	0.000
146	B	168	ASP	-1	-0.771	-0.875	26.283	-0.294	-0.294	0.000	0.000	0.000	0.000
147	B	169	ALA	0	0.000	0.004	22.187	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	170	VAL	0	0.015	-0.002	21.599	-0.025	-0.025	0.000	0.000	0.000	0.000
149	B	171	SER	0	-0.024	-0.030	22.282	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	172	LEU	0	0.004	-0.008	19.791	0.013	0.013	0.000	0.000	0.000	0.000
151	B	173	ILE	0	-0.005	-0.003	16.433	-0.009	-0.009	0.000	0.000	0.000	0.000
152	B	174	ARG	1	0.830	0.902	17.593	0.227	0.227	0.000	0.000	0.000	0.000
153	B	175	ASN	0	0.030	-0.004	19.489	0.028	0.028	0.000	0.000	0.000	0.000
154	B	176	ILE	0	0.000	0.028	13.932	0.058	0.058	0.000	0.000	0.000	0.000
155	B	177	PHE	0	0.031	0.003	14.604	0.072	0.072	0.000	0.000	0.000	0.000
156	B	178	THR	0	-0.006	-0.012	16.081	0.057	0.057	0.000	0.000	0.000	0.000
157	B	179	THR	0	-0.066	-0.041	16.568	0.073	0.073	0.000	0.000	0.000	0.000
158	B	180	PHE	0	-0.047	-0.027	12.057	0.086	0.086	0.000	0.000	0.000	0.000
159	B	181	THR	0	0.064	0.048	11.922	0.110	0.110	0.000	0.000	0.000	0.000
160	B	182	SER	0	-0.026	-0.023	14.240	0.077	0.077	0.000	0.000	0.000	0.000
161	B	183	SER	0	-0.050	-0.022	17.637	0.033	0.033	0.000	0.000	0.000	0.000
162	B	184	PRO	0	-0.010	0.020	15.427	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	185	SER	0	0.002	-0.011	17.787	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	186	SER	0	-0.088	-0.071	16.205	-0.032	-0.032	0.000	0.000	0.000	0.000
165	B	187	PRO	0	0.021	0.000	16.234	-0.014	-0.014	0.000	0.000	0.000	0.000
166	B	188	GLU	-1	-0.793	-0.881	12.451	0.956	0.956	0.000	0.000	0.000	0.000
167	B	189	ARG	1	0.875	0.956	11.409	-0.212	-0.212	0.000	0.000	0.000	0.000
168	B	190	ARG	1	0.865	0.949	11.271	-0.414	-0.414	0.000	0.000	0.000	0.000
169	B	191	GLY	0	-0.033	-0.022	8.481	-0.216	-0.216	0.000	0.000	0.000	0.000
170	B	192	TYR	0	-0.055	-0.032	6.923	0.929	0.929	0.000	0.000	0.000	0.000
171	B	193	SER	0	0.059	0.048	3.696	-1.183	-0.781	0.004	-0.189	-0.216	0.001
172	B	194	TRP	0	-0.043	-0.028	5.941	-0.059	-0.059	0.000	0.000	0.000	0.000
173	B	195	MET	0	-0.007	-0.005	8.133	-0.378	-0.378	0.000	0.000	0.000	0.000
174	B	196	VAL	0	-0.022	0.005	9.943	0.177	0.177	0.000	0.000	0.000	0.000
175	B	197	VAL	0	0.010	-0.014	12.534	-0.032	-0.032	0.000	0.000	0.000	0.000
176	B	198	GLY	0	0.022	0.008	15.322	0.089	0.089	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.804	-0.902	19.047	-0.447	-0.447	0.000	0.000	0.000	0.000
178	B	200	PHE	0	0.015	-0.007	17.196	0.055	0.055	0.000	0.000	0.000	0.000
179	B	201	ASN	0	-0.053	-0.021	22.980	0.046	0.046	0.000	0.000	0.000	0.000
180	B	202	ARG	1	0.882	0.937	24.423	0.403	0.403	0.000	0.000	0.000	0.000
181	B	203	ALA	0	0.054	0.043	24.860	-0.039	-0.039	0.000	0.000	0.000	0.000
182	B	204	PRO	0	0.069	0.037	20.657	0.017	0.017	0.000	0.000	0.000	0.000
183	B	205	VAL	0	0.061	0.030	22.387	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	206	ASN	0	-0.023	-0.006	24.410	0.020	0.020	0.000	0.000	0.000	0.000
185	B	207	LEU	0	0.018	0.008	20.194	0.031	0.031	0.000	0.000	0.000	0.000
186	B	208	GLU	-1	-0.846	-0.919	19.863	-0.582	-0.582	0.000	0.000	0.000	0.000
187	B	209	ALA	0	-0.041	-0.022	22.013	0.019	0.019	0.000	0.000	0.000	0.000
188	B	210	ALA	0	-0.006	-0.009	24.967	0.024	0.024	0.000	0.000	0.000	0.000
189	B	211	LEU	0	0.053	0.016	18.622	0.025	0.025	0.000	0.000	0.000	0.000
190	B	212	ARG	1	0.822	0.914	21.627	0.489	0.489	0.000	0.000	0.000	0.000
191	B	213	GLN	0	-0.021	0.004	23.334	0.023	0.023	0.000	0.000	0.000	0.000
192	B	214	GLU	-1	-0.850	-0.905	22.599	-0.223	-0.223	0.000	0.000	0.000	0.000
193	B	215	PRO	0	0.042	0.009	21.223	-0.037	-0.037	0.000	0.000	0.000	0.000
194	B	216	ALA	0	-0.024	-0.006	19.160	-0.037	-0.037	0.000	0.000	0.000	0.000
195	B	217	VAL	0	0.070	0.045	17.305	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	218	SER	0	0.002	0.007	16.353	-0.081	-0.081	0.000	0.000	0.000	0.000
197	B	219	GLU	-1	-0.859	-0.908	16.527	-0.406	-0.406	0.000	0.000	0.000	0.000
198	B	220	ASN	0	-0.078	-0.042	12.907	-0.078	-0.078	0.000	0.000	0.000	0.000
199	B	221	THR	0	-0.031	-0.026	11.806	-0.102	-0.102	0.000	0.000	0.000	0.000
200	B	222	ILE	0	0.031	0.023	10.180	0.087	0.087	0.000	0.000	0.000	0.000
201	B	223	ILE	0	-0.015	-0.005	12.981	-0.099	-0.099	0.000	0.000	0.000	0.000
202	B	224	ILE	0	-0.017	-0.008	10.452	0.014	0.014	0.000	0.000	0.000	0.000
203	B	225	ALA	0	0.036	-0.008	14.869	0.013	0.013	0.000	0.000	0.000	0.000
204	B	226	PRO	0	-0.021	0.004	18.041	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	227	THR	0	0.029	0.005	20.280	0.013	0.013	0.000	0.000	0.000	0.000
206	B	228	GLU	-1	-0.933	-0.956	23.492	-0.412	-0.412	0.000	0.000	0.000	0.000
207	B	229	PRO	0	-0.004	-0.003	24.664	-0.028	-0.028	0.000	0.000	0.000	0.000
208	B	230	THR	0	-0.017	-0.048	22.283	-0.010	-0.010	0.000	0.000	0.000	0.000
209	B	231	HIS	0	0.079	0.058	25.426	0.005	0.005	0.000	0.000	0.000	0.000
210	B	232	ARG	1	0.883	0.949	28.752	0.308	0.308	0.000	0.000	0.000	0.000
211	B	233	SER	0	-0.065	-0.035	31.752	0.011	0.011	0.000	0.000	0.000	0.000
212	B	234	GLY	0	0.008	-0.008	31.156	0.012	0.012	0.000	0.000	0.000	0.000
213	B	235	ASN	0	-0.042	-0.027	28.990	-0.017	-0.017	0.000	0.000	0.000	0.000
214	B	236	ILE	0	-0.007	0.007	22.882	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	237	LEU	0	-0.039	-0.027	24.672	0.006	0.006	0.000	0.000	0.000	0.000
216	B	238	ASP	-1	-0.819	-0.859	21.103	-0.530	-0.530	0.000	0.000	0.000	0.000
217	B	239	TYR	0	-0.059	-0.059	17.779	-0.027	-0.027	0.000	0.000	0.000	0.000
218	B	240	ALA	0	0.023	0.016	13.030	0.012	0.012	0.000	0.000	0.000	0.000
219	B	241	ILE	0	-0.020	-0.001	14.148	0.039	0.039	0.000	0.000	0.000	0.000
220	B	242	LEU	0	-0.040	-0.016	7.382	0.014	0.014	0.000	0.000	0.000	0.000
221	B	243	HIS	0	0.041	0.014	9.310	0.329	0.329	0.000	0.000	0.000	0.000
222	B	244	ASP	-1	-0.790	-0.886	3.466	-10.522	-9.389	0.027	-0.575	-0.586	-0.004
223	B	245	ALA	0	0.036	0.016	5.540	0.208	0.208	0.000	0.000	0.000	0.000
224	B	246	HIS	0	-0.054	-0.015	1.996	-11.963	-12.934	9.459	-3.638	-4.850	-0.017
225	B	247	LEU	0	-0.045	-0.004	4.951	0.314	0.347	-0.001	-0.001	-0.031	0.000
226	B	248	PRO	0	0.009	0.001	7.746	0.283	0.283	0.000	0.000	0.000	0.000
227	B	249	ARG	1	0.926	0.949	11.230	0.128	0.128	0.000	0.000	0.000	0.000
228	B	250	ARG	1	0.829	0.888	13.929	0.393	0.393	0.000	0.000	0.000	0.000
229	B	251	GLU	-1	-0.820	-0.891	12.038	-0.648	-0.648	0.000	0.000	0.000	0.000
230	B	252	GLN	0	0.069	0.047	8.527	-0.465	-0.465	0.000	0.000	0.000	0.000
231	B	253	ALA	0	-0.014	-0.005	10.139	-0.262	-0.262	0.000	0.000	0.000	0.000
232	B	254	ARG	1	0.792	0.883	9.836	0.904	0.904	0.000	0.000	0.000	0.000
233	B	255	GLH	0	-0.073	-0.073	4.669	0.146	0.203	-0.001	0.000	-0.055	0.000
234	B	256	ARG	1	0.857	0.939	7.671	1.895	1.895	0.000	0.000	0.000	0.000
235	B	257	ILE	0	0.037	0.032	5.344	-0.090	-0.090	0.000	0.000	0.000	0.000
236	B	258	GLY	0	0.063	0.042	9.542	0.230	0.230	0.000	0.000	0.000	0.000
237	B	259	ALA	0	-0.017	-0.013	13.198	-0.073	-0.073	0.000	0.000	0.000	0.000
238	B	260	SER	0	-0.021	-0.015	15.469	0.130	0.130	0.000	0.000	0.000	0.000
239	B	261	LEU	0	0.036	0.020	18.665	-0.038	-0.038	0.000	0.000	0.000	0.000
240	B	262	MET	0	-0.025	-0.005	16.585	0.001	0.001	0.000	0.000	0.000	0.000
241	B	263	LEU	0	0.041	-0.006	20.813	0.041	0.041	0.000	0.000	0.000	0.000
242	B	264	ASN	0	0.010	0.017	19.322	0.039	0.039	0.000	0.000	0.000	0.000
243	B	265	GLN	0	-0.050	-0.039	19.847	0.024	0.024	0.000	0.000	0.000	0.000
244	B	266	LEU	0	-0.040	0.001	23.104	0.032	0.032	0.000	0.000	0.000	0.000
245	B	267	ARG	1	0.847	0.911	24.136	0.420	0.420	0.000	0.000	0.000	0.000
246	B	268	SER	0	-0.031	-0.014	29.610	0.028	0.028	0.000	0.000	0.000	0.000
247	B	269	GLN	0	0.061	0.049	30.674	-0.032	-0.032	0.000	0.000	0.000	0.000
248	B	270	ILE	0	0.023	0.021	27.505	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	271	THR	0	-0.043	-0.062	29.835	0.016	0.016	0.000	0.000	0.000	0.000
250	B	272	SER	0	-0.007	-0.005	27.582	0.015	0.015	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.843	-0.914	30.647	-0.277	-0.277	0.000	0.000	0.000	0.000
252	B	274	HIS	1	0.841	0.911	25.440	0.430	0.430	0.000	0.000	0.000	0.000
253	B	275	PHE	0	-0.035	-0.012	25.150	0.014	0.014	0.000	0.000	0.000	0.000
254	B	276	PRO	0	-0.013	0.004	21.214	-0.024	-0.024	0.000	0.000	0.000	0.000
255	B	277	VAL	0	-0.010	0.008	17.238	0.011	0.011	0.000	0.000	0.000	0.000
256	B	278	SER	0	-0.021	-0.017	15.314	-0.051	-0.051	0.000	0.000	0.000	0.000
257	B	279	PHE	0	-0.005	-0.018	11.414	0.083	0.083	0.000	0.000	0.000	0.000
258	B	280	VAL	0	0.001	-0.003	10.134	-0.217	-0.217	0.000	0.000	0.000	0.000
259	B	281	HIS	0	-0.010	-0.002	7.466	0.163	0.163	0.000	0.000	0.000	0.000
260	B	282	ASP	-1	-0.866	-0.927	9.219	-1.225	-1.225	0.000	0.000	0.000	0.000
261	B	283	ARG	1	0.948	0.976	11.905	0.755	0.755	0.000	0.000	0.000	0.000

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