FMO DATABASE

FMODB ID: YV122

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3571080.613041
FMO2-HF: Nuclear repulsion	3470672.184037
FMO2-HF: Total energy	-100408.429004
FMO2-MP2: Total energy	-100705.878966

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.
-28.986	-28.888	29.56	-14.55	-15.11	-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 : -0.007 / q_NPA : -0.008

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	-0.030	2.978	-2.786	1.087	0.047	-1.921	-2.000	0.011
4	B	26	ASP	-1	-0.885	-0.933	2.040	-8.226	-4.733	5.399	-4.306	-4.586	-0.054
5	B	27	PHE	0	-0.120	-0.062	2.855	1.883	2.724	0.050	-0.312	-0.579	0.002
6	B	28	LYS	1	0.834	0.930	7.079	0.718	0.718	0.000	0.000	0.000	0.000
7	B	29	VAL	0	0.020	0.007	9.054	0.201	0.201	0.000	0.000	0.000	0.000
8	B	30	ALA	0	0.022	-0.002	11.850	0.086	0.086	0.000	0.000	0.000	0.000
9	B	31	THR	0	0.025	0.016	15.535	0.014	0.014	0.000	0.000	0.000	0.000
10	B	32	TRP	0	-0.065	-0.055	18.185	0.033	0.033	0.000	0.000	0.000	0.000
11	B	33	ASN	0	0.020	0.021	21.907	0.034	0.034	0.000	0.000	0.000	0.000
12	B	34	LEU	0	-0.007	0.003	24.742	0.016	0.016	0.000	0.000	0.000	0.000
13	B	35	GLN	0	0.011	-0.002	26.723	0.026	0.026	0.000	0.000	0.000	0.000
14	B	36	GLY	0	-0.015	-0.004	29.195	0.017	0.017	0.000	0.000	0.000	0.000
15	B	37	SER	0	-0.026	-0.037	30.871	0.008	0.008	0.000	0.000	0.000	0.000
16	B	38	SER	0	0.026	0.006	34.282	0.003	0.003	0.000	0.000	0.000	0.000
17	B	39	ALA	0	-0.004	0.015	36.797	0.007	0.007	0.000	0.000	0.000	0.000
18	B	40	VAL	0	-0.024	-0.017	34.060	0.003	0.003	0.000	0.000	0.000	0.000
19	B	41	ASN	0	0.028	0.002	29.122	-0.015	-0.015	0.000	0.000	0.000	0.000
20	B	42	GLU	-1	-0.779	-0.893	30.355	-0.143	-0.143	0.000	0.000	0.000	0.000
21	B	43	SER	0	-0.002	-0.003	30.675	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.914	0.960	28.859	0.219	0.219	0.000	0.000	0.000	0.000
23	B	45	TRP	0	0.018	0.007	22.295	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	46	ASN	0	-0.065	-0.072	26.265	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	47	ILE	0	0.004	0.021	28.718	0.005	0.005	0.000	0.000	0.000	0.000
26	B	48	ASN	0	0.038	0.043	25.882	0.001	0.001	0.000	0.000	0.000	0.000
27	B	49	VAL	0	0.027	0.027	21.453	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.871	0.946	22.138	0.120	0.120	0.000	0.000	0.000	0.000
29	B	51	GLN	0	-0.012	-0.017	23.054	-0.013	-0.013	0.000	0.000	0.000	0.000
30	B	52	LEU	0	0.021	0.009	19.668	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	53	LEU	0	0.020	0.016	17.128	-0.050	-0.050	0.000	0.000	0.000	0.000
32	B	54	SER	0	-0.086	-0.024	18.590	0.029	0.029	0.000	0.000	0.000	0.000
33	B	55	GLY	0	0.047	0.015	19.938	-0.036	-0.036	0.000	0.000	0.000	0.000
34	B	56	GLU	-1	-0.889	-0.950	17.795	-0.202	-0.202	0.000	0.000	0.000	0.000
35	B	57	GLN	0	-0.053	-0.031	16.015	-0.076	-0.076	0.000	0.000	0.000	0.000
36	B	58	GLY	0	-0.001	0.029	16.615	-0.060	-0.060	0.000	0.000	0.000	0.000
37	B	59	ALA	0	-0.036	-0.028	13.988	-0.051	-0.051	0.000	0.000	0.000	0.000
38	B	60	ASP	-1	-0.872	-0.933	9.716	-0.934	-0.934	0.000	0.000	0.000	0.000
39	B	61	ILE	0	-0.019	-0.021	8.376	0.161	0.161	0.000	0.000	0.000	0.000
40	B	62	LEU	0	-0.026	-0.010	12.298	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	63	MET	0	-0.016	-0.016	13.670	0.036	0.036	0.000	0.000	0.000	0.000
42	B	64	VAL	0	-0.015	-0.012	17.118	0.016	0.016	0.000	0.000	0.000	0.000
43	B	65	GLN	0	-0.011	-0.017	19.651	0.037	0.037	0.000	0.000	0.000	0.000
44	B	66	GLU	-1	-0.852	-0.931	23.528	-0.259	-0.259	0.000	0.000	0.000	0.000
45	B	67	ALA	0	0.054	0.013	24.084	0.011	0.011	0.000	0.000	0.000	0.000
46	B	68	GLY	0	0.025	0.050	26.177	0.017	0.017	0.000	0.000	0.000	0.000
47	B	69	SER	0	-0.024	0.032	28.382	0.006	0.006	0.000	0.000	0.000	0.000
48	B	70	LEU	0	0.017	0.008	23.644	-0.017	-0.017	0.000	0.000	0.000	0.000
49	B	71	PRO	0	0.021	0.009	25.301	0.012	0.012	0.000	0.000	0.000	0.000
50	B	72	SER	0	0.006	0.004	28.281	0.014	0.014	0.000	0.000	0.000	0.000
51	B	73	SER	0	-0.037	-0.020	28.562	0.007	0.007	0.000	0.000	0.000	0.000
52	B	74	ALA	0	-0.039	-0.016	25.271	0.011	0.011	0.000	0.000	0.000	0.000
53	B	75	VAL	0	0.001	-0.001	25.857	0.008	0.008	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.938	0.992	24.502	0.018	0.018	0.000	0.000	0.000	0.000
55	B	77	THR	0	-0.065	-0.060	22.030	0.010	0.010	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.036	-0.008	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	79	ARG	1	0.806	0.922	15.820	-0.134	-0.134	0.000	0.000	0.000	0.000
58	B	80	VAL	0	0.016	0.003	23.535	-0.028	-0.028	0.000	0.000	0.000	0.000
59	B	81	ILE	0	-0.040	-0.018	18.981	0.025	0.025	0.000	0.000	0.000	0.000
60	B	82	GLN	0	0.007	0.003	21.232	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	83	HIS	0	0.033	0.018	21.076	0.001	0.001	0.000	0.000	0.000	0.000
62	B	84	GLY	0	0.013	0.012	25.200	0.000	0.000	0.000	0.000	0.000	0.000
63	B	85	GLY	0	0.001	-0.002	26.415	0.007	0.007	0.000	0.000	0.000	0.000
64	B	86	THR	0	-0.026	-0.015	24.873	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	87	PRO	0	0.003	0.012	25.317	0.007	0.007	0.000	0.000	0.000	0.000
66	B	88	ILE	0	0.002	0.001	19.025	-0.030	-0.030	0.000	0.000	0.000	0.000
67	B	89	GLU	-1	-0.896	-0.957	22.840	-0.048	-0.048	0.000	0.000	0.000	0.000
68	B	90	GLU	-1	-0.733	-0.805	18.317	0.023	0.023	0.000	0.000	0.000	0.000
69	B	91	TYR	0	-0.038	-0.019	20.969	0.024	0.024	0.000	0.000	0.000	0.000
70	B	92	THR	0	-0.026	-0.002	20.777	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	93	TRP	0	0.020	-0.003	21.752	-0.008	-0.008	0.000	0.000	0.000	0.000
72	B	94	ASN	0	0.038	0.003	22.510	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	95	LEU	0	-0.010	-0.001	20.747	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	96	GLY	0	-0.014	-0.009	24.730	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	97	THR	0	0.015	0.008	26.901	0.005	0.005	0.000	0.000	0.000	0.000
76	B	98	ARG	1	1.007	0.988	28.799	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	99	SER	0	-0.017	-0.012	29.906	0.009	0.009	0.000	0.000	0.000	0.000
78	B	100	ARG	1	0.953	0.982	25.911	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	101	PRO	0	0.013	0.011	24.525	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	102	ASN	0	0.035	0.028	20.813	-0.015	-0.015	0.000	0.000	0.000	0.000
81	B	103	MET	0	-0.005	0.010	20.013	-0.023	-0.023	0.000	0.000	0.000	0.000
82	B	104	VAL	0	0.025	0.031	17.341	-0.017	-0.017	0.000	0.000	0.000	0.000
83	B	105	TYR	0	0.000	-0.004	15.808	0.056	0.056	0.000	0.000	0.000	0.000
84	B	106	ILE	0	-0.032	-0.019	17.466	-0.066	-0.066	0.000	0.000	0.000	0.000
85	B	107	TYR	0	-0.009	-0.041	15.053	0.053	0.053	0.000	0.000	0.000	0.000
86	B	108	TYR	0	-0.052	-0.075	18.982	-0.041	-0.041	0.000	0.000	0.000	0.000
87	B	109	SER	0	0.035	0.016	22.175	0.023	0.023	0.000	0.000	0.000	0.000
88	B	110	ARG	1	0.935	0.967	23.906	0.101	0.101	0.000	0.000	0.000	0.000
89	B	111	LEU	0	0.020	0.000	24.698	0.016	0.016	0.000	0.000	0.000	0.000
90	B	112	ASP	-1	-0.789	-0.867	28.604	-0.154	-0.154	0.000	0.000	0.000	0.000
91	B	113	VAL	0	-0.018	-0.013	31.608	0.008	0.008	0.000	0.000	0.000	0.000
92	B	114	GLY	0	-0.014	0.007	34.182	0.009	0.009	0.000	0.000	0.000	0.000
93	B	115	ALA	0	-0.016	-0.028	35.423	0.007	0.007	0.000	0.000	0.000	0.000
94	B	116	ASN	0	-0.042	-0.020	31.400	-0.005	-0.005	0.000	0.000	0.000	0.000
95	B	117	ARG	1	0.972	0.965	31.278	0.184	0.184	0.000	0.000	0.000	0.000
96	B	118	VAL	0	-0.040	-0.020	28.229	-0.019	-0.019	0.000	0.000	0.000	0.000
97	B	119	ASN	0	-0.050	-0.034	26.325	0.002	0.002	0.000	0.000	0.000	0.000
98	B	120	LEU	0	-0.003	0.008	21.130	-0.018	-0.018	0.000	0.000	0.000	0.000
99	B	121	ALA	0	0.006	-0.008	20.379	0.041	0.041	0.000	0.000	0.000	0.000
100	B	122	ILE	0	0.006	0.031	13.685	-0.048	-0.048	0.000	0.000	0.000	0.000
101	B	123	VAL	0	-0.040	-0.014	16.625	0.078	0.078	0.000	0.000	0.000	0.000
102	B	124	SER	0	0.037	-0.001	11.969	-0.175	-0.175	0.000	0.000	0.000	0.000
103	B	125	ARG	1	0.880	0.934	12.994	0.388	0.388	0.000	0.000	0.000	0.000
104	B	126	ARG	1	0.949	0.984	5.905	-0.265	-0.265	0.000	0.000	0.000	0.000
105	B	127	GLN	0	-0.019	-0.005	12.385	-0.056	-0.056	0.000	0.000	0.000	0.000
106	B	128	ALA	0	-0.002	0.004	11.682	0.044	0.044	0.000	0.000	0.000	0.000
107	B	129	ASP	-1	-0.815	-0.901	9.780	0.902	0.902	0.000	0.000	0.000	0.000
108	B	130	GLU	-1	-0.964	-0.992	12.701	0.243	0.243	0.000	0.000	0.000	0.000
109	B	131	ALA	0	-0.004	0.005	13.521	-0.092	-0.092	0.000	0.000	0.000	0.000
110	B	132	PHE	0	-0.007	-0.018	12.324	0.028	0.028	0.000	0.000	0.000	0.000
111	B	133	ILE	0	0.007	-0.005	17.220	-0.043	-0.043	0.000	0.000	0.000	0.000
112	B	134	VAL	0	-0.022	-0.002	17.045	0.031	0.031	0.000	0.000	0.000	0.000
113	B	135	HIS	0	0.027	0.006	20.191	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	136	SER	0	0.056	0.010	23.029	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	137	ASP	-1	-0.894	-0.981	24.796	-0.241	-0.241	0.000	0.000	0.000	0.000
116	B	138	SER	0	-0.011	-0.013	27.973	0.014	0.014	0.000	0.000	0.000	0.000
117	B	139	SER	0	-0.011	0.042	25.491	0.005	0.005	0.000	0.000	0.000	0.000
118	B	140	VAL	0	0.018	0.021	27.846	0.008	0.008	0.000	0.000	0.000	0.000
119	B	141	LEU	0	-0.090	-0.034	30.722	0.013	0.013	0.000	0.000	0.000	0.000
120	B	142	GLN	0	0.040	-0.007	31.826	0.005	0.005	0.000	0.000	0.000	0.000
121	B	143	SER	0	-0.044	0.007	27.793	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	144	ARG	1	0.868	0.919	25.400	0.300	0.300	0.000	0.000	0.000	0.000
123	B	145	PRO	0	-0.004	0.008	22.749	-0.019	-0.019	0.000	0.000	0.000	0.000
124	B	146	ALA	0	-0.008	0.011	17.618	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	147	VAL	0	0.015	0.001	17.971	0.050	0.050	0.000	0.000	0.000	0.000
126	B	148	GLY	0	0.039	-0.001	14.494	-0.092	-0.092	0.000	0.000	0.000	0.000
127	B	149	ILE	0	-0.055	-0.009	10.916	0.133	0.133	0.000	0.000	0.000	0.000
128	B	150	ARG	1	0.887	0.936	8.597	-0.936	-0.936	0.000	0.000	0.000	0.000
129	B	151	ILE	0	-0.015	0.015	6.257	0.158	0.158	0.000	0.000	0.000	0.000
130	B	152	GLY	0	0.018	-0.002	5.532	-0.037	-0.037	0.000	0.000	0.000	0.000
131	B	153	THR	0	-0.010	0.002	4.163	-0.222	-0.072	-0.001	-0.016	-0.133	0.000
132	B	154	ASP	-1	-0.797	-0.872	1.772	-5.746	-15.505	21.345	-6.416	-5.170	-0.068
133	B	155	VAL	0	-0.044	-0.035	5.148	0.210	0.264	-0.001	-0.004	-0.049	0.000
134	B	156	PHE	0	0.026	0.012	5.184	-0.142	-0.142	0.000	0.000	0.000	0.000
135	B	157	PHE	0	0.029	-0.010	10.535	0.237	0.237	0.000	0.000	0.000	0.000
136	B	158	THR	0	-0.026	0.005	14.080	-0.089	-0.089	0.000	0.000	0.000	0.000
137	B	159	VAL	0	0.025	-0.004	17.099	0.066	0.066	0.000	0.000	0.000	0.000
138	B	160	HIS	0	-0.015	-0.021	20.005	-0.026	-0.026	0.000	0.000	0.000	0.000
139	B	161	ALA	0	0.024	0.045	23.533	0.033	0.033	0.000	0.000	0.000	0.000
140	B	162	LEU	0	-0.058	-0.041	25.083	0.018	0.018	0.000	0.000	0.000	0.000
141	B	163	ALA	0	0.048	0.013	28.824	-0.014	-0.014	0.000	0.000	0.000	0.000
142	B	164	THR	0	-0.031	-0.007	30.779	0.001	0.001	0.000	0.000	0.000	0.000
143	B	165	GLY	0	0.024	0.005	30.239	0.006	0.006	0.000	0.000	0.000	0.000
144	B	166	GLY	0	0.050	0.029	26.578	-0.017	-0.017	0.000	0.000	0.000	0.000
145	B	167	SER	0	-0.089	-0.056	26.320	-0.018	-0.018	0.000	0.000	0.000	0.000
146	B	168	ASP	-1	-0.749	-0.872	25.854	-0.336	-0.336	0.000	0.000	0.000	0.000
147	B	169	ALA	0	-0.002	0.003	22.160	-0.013	-0.013	0.000	0.000	0.000	0.000
148	B	170	VAL	0	0.020	0.005	21.604	-0.033	-0.033	0.000	0.000	0.000	0.000
149	B	171	SER	0	0.004	0.018	22.284	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	172	LEU	0	0.040	0.001	20.381	0.000	0.000	0.000	0.000	0.000	0.000
151	B	173	ILE	0	-0.023	-0.004	16.464	-0.023	-0.023	0.000	0.000	0.000	0.000
152	B	174	ARG	1	0.844	0.927	17.597	0.308	0.308	0.000	0.000	0.000	0.000
153	B	175	ASN	0	0.025	-0.009	19.493	0.002	0.002	0.000	0.000	0.000	0.000
154	B	176	ILE	0	-0.001	0.051	13.911	0.044	0.044	0.000	0.000	0.000	0.000
155	B	177	PHE	0	0.018	-0.001	14.895	0.029	0.029	0.000	0.000	0.000	0.000
156	B	178	THR	0	-0.020	-0.027	16.084	0.023	0.023	0.000	0.000	0.000	0.000
157	B	179	THR	0	-0.045	-0.048	16.715	0.062	0.062	0.000	0.000	0.000	0.000
158	B	180	PHE	0	-0.056	-0.037	12.077	0.086	0.086	0.000	0.000	0.000	0.000
159	B	181	THR	0	0.065	0.044	12.061	0.062	0.062	0.000	0.000	0.000	0.000
160	B	182	SER	0	-0.042	-0.028	14.427	0.054	0.054	0.000	0.000	0.000	0.000
161	B	183	SER	0	-0.073	-0.037	18.067	0.047	0.047	0.000	0.000	0.000	0.000
162	B	184	PRO	0	-0.014	0.022	15.682	0.019	0.019	0.000	0.000	0.000	0.000
163	B	185	SER	0	-0.005	-0.016	17.801	0.016	0.016	0.000	0.000	0.000	0.000
164	B	186	SER	0	-0.040	-0.017	16.087	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	187	PRO	0	0.022	-0.007	16.209	-0.052	-0.052	0.000	0.000	0.000	0.000
166	B	188	GLU	-1	-0.834	-0.923	12.403	0.519	0.519	0.000	0.000	0.000	0.000
167	B	189	ARG	1	0.901	0.972	11.424	-0.053	-0.053	0.000	0.000	0.000	0.000
168	B	190	ARG	1	0.945	0.994	11.283	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	191	GLY	0	-0.036	-0.022	8.785	-0.261	-0.261	0.000	0.000	0.000	0.000
170	B	192	TYR	0	-0.055	-0.028	6.948	0.432	0.432	0.000	0.000	0.000	0.000
171	B	193	SER	0	0.057	0.044	3.725	-0.384	-0.213	0.001	-0.056	-0.117	0.000
172	B	194	TRP	0	-0.041	-0.028	5.945	0.249	0.249	0.000	0.000	0.000	0.000
173	B	195	MET	0	-0.005	-0.008	8.186	-0.286	-0.286	0.000	0.000	0.000	0.000
174	B	196	VAL	0	-0.021	0.005	9.956	0.193	0.193	0.000	0.000	0.000	0.000
175	B	197	VAL	0	0.018	-0.011	12.534	-0.017	-0.017	0.000	0.000	0.000	0.000
176	B	198	GLY	0	0.000	-0.006	15.339	0.080	0.080	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.818	-0.900	19.065	-0.422	-0.422	0.000	0.000	0.000	0.000
178	B	200	PHE	0	-0.012	-0.019	17.150	0.039	0.039	0.000	0.000	0.000	0.000
179	B	201	ASN	0	-0.033	-0.018	22.988	0.040	0.040	0.000	0.000	0.000	0.000
180	B	202	ARG	1	0.863	0.923	24.307	0.432	0.432	0.000	0.000	0.000	0.000
181	B	203	ALA	0	0.046	0.036	24.842	-0.034	-0.034	0.000	0.000	0.000	0.000
182	B	204	PRO	0	0.074	0.039	20.688	0.008	0.008	0.000	0.000	0.000	0.000
183	B	205	VAL	0	0.076	0.035	22.545	-0.012	-0.012	0.000	0.000	0.000	0.000
184	B	206	ASN	0	-0.022	0.003	24.690	0.010	0.010	0.000	0.000	0.000	0.000
185	B	207	LEU	0	0.017	0.006	19.926	0.024	0.024	0.000	0.000	0.000	0.000
186	B	208	GLU	-1	-0.933	-0.983	20.667	-0.634	-0.634	0.000	0.000	0.000	0.000
187	B	209	ALA	0	-0.042	-0.023	22.552	0.008	0.008	0.000	0.000	0.000	0.000
188	B	210	ALA	0	-0.012	-0.012	25.387	0.019	0.019	0.000	0.000	0.000	0.000
189	B	211	LEU	0	0.061	0.017	18.980	0.019	0.019	0.000	0.000	0.000	0.000
190	B	212	ARG	1	0.888	0.969	22.083	0.520	0.520	0.000	0.000	0.000	0.000
191	B	213	GLN	0	-0.008	0.012	23.896	0.020	0.020	0.000	0.000	0.000	0.000
192	B	214	GLU	-1	-0.863	-0.932	22.880	-0.352	-0.352	0.000	0.000	0.000	0.000
193	B	215	PRO	0	0.047	0.011	21.671	-0.051	-0.051	0.000	0.000	0.000	0.000
194	B	216	ALA	0	-0.022	-0.003	19.490	-0.050	-0.050	0.000	0.000	0.000	0.000
195	B	217	VAL	0	0.062	0.045	17.656	-0.066	-0.066	0.000	0.000	0.000	0.000
196	B	218	SER	0	0.025	0.003	16.822	-0.093	-0.093	0.000	0.000	0.000	0.000
197	B	219	GLU	-1	-0.916	-0.939	16.992	-0.599	-0.599	0.000	0.000	0.000	0.000
198	B	220	ASN	0	-0.074	-0.043	13.313	-0.145	-0.145	0.000	0.000	0.000	0.000
199	B	221	THR	0	-0.025	-0.004	12.260	-0.142	-0.142	0.000	0.000	0.000	0.000
200	B	222	ILE	0	0.029	0.016	10.730	0.092	0.092	0.000	0.000	0.000	0.000
201	B	223	ILE	0	-0.013	0.006	13.323	-0.086	-0.086	0.000	0.000	0.000	0.000
202	B	224	ILE	0	0.006	-0.004	10.590	0.017	0.017	0.000	0.000	0.000	0.000
203	B	225	ALA	0	0.039	-0.013	14.879	0.020	0.020	0.000	0.000	0.000	0.000
204	B	226	PRO	0	-0.022	0.004	18.080	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	227	THR	0	0.029	0.004	20.360	0.008	0.008	0.000	0.000	0.000	0.000
206	B	228	GLU	-1	-0.939	-0.959	23.587	-0.338	-0.338	0.000	0.000	0.000	0.000
207	B	229	PRO	0	-0.020	-0.006	24.748	-0.028	-0.028	0.000	0.000	0.000	0.000
208	B	230	THR	0	-0.012	-0.042	22.449	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	231	HIS	0	0.079	0.094	25.509	0.003	0.003	0.000	0.000	0.000	0.000
210	B	232	ARG	1	0.955	0.979	28.826	0.254	0.254	0.000	0.000	0.000	0.000
211	B	233	SER	0	-0.066	-0.083	31.889	0.009	0.009	0.000	0.000	0.000	0.000
212	B	234	GLY	0	-0.001	-0.012	31.237	0.009	0.009	0.000	0.000	0.000	0.000
213	B	235	ASN	0	-0.009	-0.001	28.961	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	236	ILE	0	-0.005	0.006	22.898	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	237	LEU	0	-0.046	-0.028	24.694	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	238	ASP	-1	-0.808	-0.858	21.119	-0.480	-0.480	0.000	0.000	0.000	0.000
217	B	239	TYR	0	-0.057	-0.057	17.756	-0.018	-0.018	0.000	0.000	0.000	0.000
218	B	240	ALA	0	0.027	0.019	13.043	0.008	0.008	0.000	0.000	0.000	0.000
219	B	241	ILE	0	-0.010	0.008	14.146	0.038	0.038	0.000	0.000	0.000	0.000
220	B	242	LEU	0	-0.046	-0.017	7.834	0.017	0.017	0.000	0.000	0.000	0.000
221	B	243	HIS	0	0.014	-0.016	9.434	0.217	0.217	0.000	0.000	0.000	0.000
222	B	244	ASP	-1	-0.782	-0.878	3.767	-9.472	-9.053	0.001	-0.188	-0.232	-0.001
223	B	245	ALA	0	0.041	0.012	5.739	0.384	0.384	0.000	0.000	0.000	0.000
224	B	246	HIS	0	-0.072	-0.035	2.383	-7.467	-6.611	2.719	-1.331	-2.244	-0.013
225	B	247	LEU	0	-0.065	-0.011	5.647	0.572	0.572	0.000	0.000	0.000	0.000
226	B	248	PRO	0	0.014	0.006	8.044	0.247	0.247	0.000	0.000	0.000	0.000
227	B	249	ARG	1	0.905	0.939	11.661	0.453	0.453	0.000	0.000	0.000	0.000
228	B	250	ARG	1	0.888	0.922	14.233	0.585	0.585	0.000	0.000	0.000	0.000
229	B	251	GLU	-1	-0.911	-0.960	12.386	-0.854	-0.854	0.000	0.000	0.000	0.000
230	B	252	GLN	0	0.080	0.065	8.988	-0.389	-0.389	0.000	0.000	0.000	0.000
231	B	253	ALA	0	-0.019	-0.006	10.814	-0.193	-0.193	0.000	0.000	0.000	0.000
232	B	254	ARG	1	0.887	0.954	10.392	1.112	1.112	0.000	0.000	0.000	0.000
233	B	255	GLH	0	-0.077	-0.077	5.446	-0.040	-0.040	0.000	0.000	0.000	0.000
234	B	256	ARG	1	0.933	0.985	7.902	1.546	1.546	0.000	0.000	0.000	0.000
235	B	257	ILE	0	0.050	0.043	5.685	-0.029	-0.029	0.000	0.000	0.000	0.000
236	B	258	GLY	0	0.054	0.044	9.647	0.139	0.139	0.000	0.000	0.000	0.000
237	B	259	ALA	0	-0.011	-0.016	13.310	-0.051	-0.051	0.000	0.000	0.000	0.000
238	B	260	SER	0	-0.025	-0.018	15.576	0.073	0.073	0.000	0.000	0.000	0.000
239	B	261	LEU	0	0.006	0.016	18.804	-0.027	-0.027	0.000	0.000	0.000	0.000
240	B	262	MET	0	0.000	-0.001	16.628	0.003	0.003	0.000	0.000	0.000	0.000
241	B	263	LEU	0	0.034	-0.006	20.983	0.039	0.039	0.000	0.000	0.000	0.000
242	B	264	ASN	0	0.003	0.018	19.503	0.014	0.014	0.000	0.000	0.000	0.000
243	B	265	GLN	0	-0.050	-0.042	19.940	0.030	0.030	0.000	0.000	0.000	0.000
244	B	266	LEU	0	-0.044	-0.007	23.136	0.027	0.027	0.000	0.000	0.000	0.000
245	B	267	ARG	1	0.881	0.943	24.592	0.264	0.264	0.000	0.000	0.000	0.000
246	B	268	SER	0	-0.001	-0.003	29.641	0.019	0.019	0.000	0.000	0.000	0.000
247	B	269	GLN	0	0.058	0.051	30.708	-0.024	-0.024	0.000	0.000	0.000	0.000
248	B	270	ILE	0	0.010	0.008	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	271	THR	0	-0.052	-0.076	29.666	0.009	0.009	0.000	0.000	0.000	0.000
250	B	272	SER	0	0.001	0.016	27.683	0.012	0.012	0.000	0.000	0.000	0.000
251	B	273	ASP	-1	-0.887	-0.941	30.647	-0.236	-0.236	0.000	0.000	0.000	0.000
252	B	274	HIS	1	0.818	0.890	25.542	0.372	0.372	0.000	0.000	0.000	0.000
253	B	275	PHE	0	-0.036	-0.005	25.183	0.018	0.018	0.000	0.000	0.000	0.000
254	B	276	PRO	0	-0.003	0.005	21.281	-0.026	-0.026	0.000	0.000	0.000	0.000
255	B	277	VAL	0	-0.011	0.010	17.319	0.014	0.014	0.000	0.000	0.000	0.000
256	B	278	SER	0	-0.035	-0.017	15.458	-0.034	-0.034	0.000	0.000	0.000	0.000
257	B	279	PHE	0	0.008	-0.013	11.431	0.057	0.057	0.000	0.000	0.000	0.000
258	B	280	VAL	0	0.011	0.002	10.322	-0.164	-0.164	0.000	0.000	0.000	0.000
259	B	281	HIS	0	-0.024	-0.007	7.531	0.160	0.160	0.000	0.000	0.000	0.000
260	B	282	ASP	-1	-0.930	-0.964	9.420	-0.915	-0.915	0.000	0.000	0.000	0.000
261	B	283	ARG	1	0.927	0.962	11.995	0.524	0.524	0.000	0.000	0.000	0.000

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