FMO DATABASE

FMODB ID: 14NYZ

Calculation Name: 7X5E-ABCD-Other342

Preferred Name:

Target Type:

Ligand Name: hexaethylene glycol

ligand 3-letter code: P6G

PDB ID: 7X5E

Chain ID: ABCD

ChEMBL ID:

UniProt ID:

Base Structure: Modeling

Registration Date: 2022-09-13

Reference: T. Sengoku et al., Structural basis of transcription regulation by CNC-bZIP transcription factors, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3532642.140806
FMO2-HF: Nuclear repulsion	3405690.672881
FMO2-HF: Total energy	-126951.467925
FMO2-MP2: Total energy	-127294.167521

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:23:SER)

Summations of interaction energy for fragment #1(A:23:SER)

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.
-0.839	1.219	-0.016	-1.035	-1.007	0.003

Interaction energy analysis for fragmet #1(A:23:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	25	THR	0	-0.015	-0.012	3.812	1.726	3.692	-0.015	-1.030	-0.921	0.003
4	A	26	ASP	-1	-0.792	-0.912	6.074	0.527	0.527	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.898	-0.963	9.149	-0.357	-0.357	0.000	0.000	0.000	0.000
6	A	28	GLU	-1	-0.851	-0.928	6.834	-2.533	-2.533	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.040	-0.007	7.135	0.069	0.069	0.000	0.000	0.000	0.000
8	A	30	VAL	0	0.010	0.005	9.469	0.041	0.041	0.000	0.000	0.000	0.000
9	A	31	THR	0	-0.015	-0.012	12.911	0.000	0.000	0.000	0.000	0.000	0.000
10	A	32	MET	0	-0.070	0.007	8.759	0.058	0.058	0.000	0.000	0.000	0.000
11	A	33	SER	0	0.036	0.006	12.968	0.110	0.110	0.000	0.000	0.000	0.000
12	A	34	VAL	0	0.103	0.042	13.898	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.880	0.939	14.817	0.041	0.041	0.000	0.000	0.000	0.000
14	A	36	GLU	-1	-0.861	-0.957	11.970	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.065	0.038	8.368	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	38	ASN	0	-0.063	-0.037	10.292	0.088	0.088	0.000	0.000	0.000	0.000
17	A	39	GLN	0	-0.102	-0.036	11.650	0.048	0.048	0.000	0.000	0.000	0.000
18	A	40	HIS	0	0.016	0.005	6.112	-0.363	-0.363	0.000	0.000	0.000	0.000
19	A	41	LEU	0	-0.009	0.007	6.860	0.201	0.201	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.815	0.896	7.789	0.363	0.363	0.000	0.000	0.000	0.000
21	A	43	GLY	0	0.000	0.007	7.272	0.095	0.095	0.000	0.000	0.000	0.000
22	A	44	LEU	0	0.034	0.033	5.519	0.213	0.213	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.013	0.004	9.513	-0.213	-0.213	0.000	0.000	0.000	0.000
24	A	46	LYS	1	0.939	0.952	12.180	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	47	GLU	-1	-0.887	-0.961	13.827	0.525	0.525	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.806	-0.905	8.494	1.466	1.466	0.000	0.000	0.000	0.000
27	A	49	ILE	0	-0.024	-0.008	9.215	0.159	0.159	0.000	0.000	0.000	0.000
28	A	50	VAL	0	-0.052	-0.022	10.887	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	51	GLN	0	0.048	0.016	10.076	0.077	0.077	0.000	0.000	0.000	0.000
30	A	52	LEU	0	-0.019	0.010	5.545	0.041	0.041	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.934	0.950	8.888	-0.443	-0.443	0.000	0.000	0.000	0.000
32	A	54	GLN	0	0.045	0.015	12.120	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	55	ARG	1	0.904	0.972	4.626	-2.056	-1.964	-0.001	-0.005	-0.086	0.000
34	A	56	ARG	1	0.757	0.853	10.656	-0.210	-0.210	0.000	0.000	0.000	0.000
35	A	57	ARG	1	0.842	0.928	11.770	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	58	THR	0	0.042	0.014	13.060	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	59	LEU	0	-0.048	-0.022	9.244	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	60	LYS	1	0.882	0.943	13.873	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	61	ASN	0	0.075	0.035	16.786	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	62	ARG	1	0.877	0.947	12.454	-0.082	-0.082	0.000	0.000	0.000	0.000
41	A	63	GLY	0	-0.038	-0.014	17.990	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	64	TYR	0	-0.071	-0.120	19.575	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.067	0.042	21.810	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	66	ALA	0	0.014	0.007	21.731	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	67	SER	0	-0.053	-0.027	23.483	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	68	CYS	0	0.002	0.000	25.319	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	69	ARG	1	0.913	0.934	23.607	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	70	VAL	0	0.020	0.021	26.462	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	71	LYS	1	0.966	0.985	29.073	0.007	0.007	0.000	0.000	0.000	0.000
50	A	72	ARG	1	0.936	0.969	31.478	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.020	0.022	31.256	0.001	0.001	0.000	0.000	0.000	0.000
52	A	74	THR	0	-0.024	-0.012	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	75	GLN	0	-0.026	-0.014	34.872	0.001	0.001	0.000	0.000	0.000	0.000
54	A	76	LYS	1	0.911	0.960	36.918	0.018	0.018	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.921	-0.965	35.395	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	78	GLU	-1	-0.942	-0.961	39.001	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	79	LEU	0	-0.011	-0.010	40.839	0.001	0.001	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.853	-0.945	41.094	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.894	0.967	41.983	0.038	0.038	0.000	0.000	0.000	0.000
60	A	82	GLN	0	-0.065	-0.053	43.907	0.002	0.002	0.000	0.000	0.000	0.000
61	A	83	LYS	1	0.924	0.971	46.770	0.015	0.015	0.000	0.000	0.000	0.000
62	A	84	ALA	0	-0.019	-0.005	47.297	0.001	0.001	0.000	0.000	0.000	0.000
63	A	85	GLU	-1	-0.993	-0.998	48.804	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	86	LEU	0	0.085	0.020	50.572	0.001	0.001	0.000	0.000	0.000	0.000
65	A	87	GLN	0	-0.018	0.010	52.138	0.001	0.001	0.000	0.000	0.000	0.000
66	A	88	GLN	0	-0.015	-0.010	52.461	0.000	0.000	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.896	-0.925	54.754	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	90	VAL	0	0.010	-0.005	56.593	0.001	0.001	0.000	0.000	0.000	0.000
69	A	91	GLU	-1	-0.936	-0.971	56.616	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	92	LYS	1	0.897	0.954	58.785	0.021	0.021	0.000	0.000	0.000	0.000
71	A	93	LEU	0	0.023	0.012	60.266	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.026	0.020	62.442	0.001	0.001	0.000	0.000	0.000	0.000
73	A	95	SER	0	-0.058	-0.021	63.547	0.001	0.001	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.933	-0.987	64.121	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	97	ASN	0	-0.023	-0.018	66.714	0.000	0.000	0.000	0.000	0.000	0.000
76	A	98	ALA	0	-0.017	0.001	68.281	0.001	0.001	0.000	0.000	0.000	0.000
77	A	99	SER	0	0.001	-0.012	69.298	0.000	0.000	0.000	0.000	0.000	0.000
78	A	100	MET	0	-0.017	0.010	71.033	0.000	0.000	0.000	0.000	0.000	0.000
79	A	101	LYS	1	0.870	0.915	72.592	0.010	0.010	0.000	0.000	0.000	0.000
80	A	102	LEU	0	0.030	0.024	74.016	0.001	0.001	0.000	0.000	0.000	0.000
81	A	103	GLU	-1	-0.948	-0.970	75.324	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.074	-0.035	76.604	0.000	0.000	0.000	0.000	0.000	0.000
83	A	105	ASP	-1	-0.871	-0.939	78.251	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	106	ALA	0	-0.013	-0.001	80.387	0.000	0.000	0.000	0.000	0.000	0.000
85	A	107	LEU	0	-0.056	-0.028	81.490	0.000	0.000	0.000	0.000	0.000	0.000
86	A	108	ARG	1	0.959	0.971	79.070	0.009	0.009	0.000	0.000	0.000	0.000
87	A	109	SER	0	0.014	0.015	84.357	0.000	0.000	0.000	0.000	0.000	0.000
88	A	110	LYS	1	0.938	0.957	86.274	0.010	0.010	0.000	0.000	0.000	0.000
89	A	111	TYR	0	-0.038	-0.014	86.730	0.000	0.000	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.898	-0.960	87.137	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	113	ALA	0	-0.011	0.002	90.443	0.000	0.000	0.000	0.000	0.000	0.000
92	A	114	LEU	0	-0.011	0.003	92.052	0.000	0.000	0.000	0.000	0.000	0.000
93	A	115	GLN	0	0.006	-0.010	90.963	0.000	0.000	0.000	0.000	0.000	0.000
94	A	116	THR	0	-0.032	-0.020	94.410	0.000	0.000	0.000	0.000	0.000	0.000
95	A	117	PHE	0	-0.003	-0.001	96.448	0.000	0.000	0.000	0.000	0.000	0.000
96	A	118	ALA	0	0.000	-0.007	97.583	0.000	0.000	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.913	0.952	94.021	0.007	0.007	0.000	0.000	0.000	0.000
98	A	120	THR	0	-0.050	-0.002	100.782	0.000	0.000	0.000	0.000	0.000	0.000
99	A	121	VAL	0	-0.051	-0.006	102.660	0.000	0.000	0.000	0.000	0.000	0.000
100	B	453	HIS	0	0.001	-0.005	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	454	LEU	0	-0.043	-0.025	38.345	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	455	THR	0	0.082	0.046	34.848	0.005	0.005	0.000	0.000	0.000	0.000
103	B	456	ARG	1	1.030	1.004	26.702	-0.104	-0.104	0.000	0.000	0.000	0.000
104	B	457	ASP	-1	-0.790	-0.909	32.313	0.065	0.065	0.000	0.000	0.000	0.000
105	B	458	GLU	-1	-0.876	-0.947	34.298	0.050	0.050	0.000	0.000	0.000	0.000
106	B	459	LEU	0	-0.084	-0.046	34.099	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	460	ARG	1	0.884	0.946	29.829	-0.072	-0.072	0.000	0.000	0.000	0.000
108	B	461	ALA	0	0.063	0.037	34.477	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	462	LYS	1	0.960	0.982	37.721	-0.062	-0.062	0.000	0.000	0.000	0.000
110	B	463	ALA	0	-0.059	-0.018	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	464	LEU	0	-0.022	-0.008	34.283	0.000	0.000	0.000	0.000	0.000	0.000
112	B	465	HIS	0	-0.067	-0.029	38.302	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	466	ILE	0	-0.002	0.007	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	467	PRO	0	-0.010	0.003	42.089	0.001	0.001	0.000	0.000	0.000	0.000
115	B	468	PHE	0	-0.023	-0.024	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	469	PRO	0	0.007	-0.005	42.959	0.002	0.002	0.000	0.000	0.000	0.000
117	B	470	VAL	0	0.091	0.038	37.767	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	471	GLU	-1	-0.890	-0.939	40.744	0.029	0.029	0.000	0.000	0.000	0.000
119	B	472	LYS	1	0.970	0.984	42.871	-0.031	-0.031	0.000	0.000	0.000	0.000
120	B	473	ILE	0	-0.047	-0.027	39.119	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	474	ILE	0	0.014	0.022	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	475	ASN	0	-0.030	-0.021	40.801	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	476	LEU	0	-0.040	-0.005	44.076	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	477	PRO	0	0.040	0.023	45.492	0.000	0.000	0.000	0.000	0.000	0.000
125	B	478	VAL	0	0.094	0.046	45.618	0.001	0.001	0.000	0.000	0.000	0.000
126	B	479	VAL	0	-0.023	-0.012	46.846	0.000	0.000	0.000	0.000	0.000	0.000
127	B	480	ASP	-1	-0.884	-0.950	49.991	0.018	0.018	0.000	0.000	0.000	0.000
128	B	481	PHE	0	-0.021	-0.012	41.402	0.001	0.001	0.000	0.000	0.000	0.000
129	B	482	ASN	0	0.028	0.000	45.862	0.002	0.002	0.000	0.000	0.000	0.000
130	B	483	GLU	-1	-0.890	-0.945	47.829	0.018	0.018	0.000	0.000	0.000	0.000
131	B	484	MET	0	-0.047	0.029	45.551	0.001	0.001	0.000	0.000	0.000	0.000
132	B	485	MET	0	0.004	-0.002	42.082	0.002	0.002	0.000	0.000	0.000	0.000
133	B	486	SER	0	-0.119	-0.087	47.022	0.000	0.000	0.000	0.000	0.000	0.000
134	B	487	LYS	1	0.843	0.926	49.910	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	488	GLU	-1	-0.937	-0.952	46.781	0.030	0.030	0.000	0.000	0.000	0.000
136	B	489	GLN	0	-0.072	-0.041	47.153	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	490	PHE	0	0.003	0.007	41.660	0.002	0.002	0.000	0.000	0.000	0.000
138	B	491	ASN	0	0.008	0.003	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	492	GLU	-1	-0.852	-0.956	36.320	0.031	0.031	0.000	0.000	0.000	0.000
140	B	493	ALA	0	-0.031	-0.005	34.694	0.001	0.001	0.000	0.000	0.000	0.000
141	B	494	GLN	0	-0.014	-0.024	35.511	0.000	0.000	0.000	0.000	0.000	0.000
142	B	495	LEU	0	0.012	0.008	38.043	0.000	0.000	0.000	0.000	0.000	0.000
143	B	496	ALA	0	0.022	0.012	32.907	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	497	LEU	0	-0.016	0.004	32.667	0.001	0.001	0.000	0.000	0.000	0.000
145	B	498	ILE	0	-0.008	-0.009	34.619	0.000	0.000	0.000	0.000	0.000	0.000
146	B	499	ARG	1	0.943	0.967	35.840	-0.027	-0.027	0.000	0.000	0.000	0.000
147	B	500	ASP	-1	-0.820	-0.895	30.201	0.057	0.057	0.000	0.000	0.000	0.000
148	B	501	ILE	0	-0.019	-0.011	33.067	0.001	0.001	0.000	0.000	0.000	0.000
149	B	502	ARG	1	0.746	0.849	34.986	-0.025	-0.025	0.000	0.000	0.000	0.000
150	B	503	ARG	1	0.957	0.985	28.926	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	504	ARG	1	0.804	0.899	28.622	-0.063	-0.063	0.000	0.000	0.000	0.000
152	B	505	GLY	0	-0.025	-0.019	32.713	0.000	0.000	0.000	0.000	0.000	0.000
153	B	506	LYS	1	0.909	0.952	35.817	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	507	ASN	0	0.027	0.010	31.061	0.001	0.001	0.000	0.000	0.000	0.000
155	B	508	LYS	1	1.002	1.013	32.348	-0.051	-0.051	0.000	0.000	0.000	0.000
156	B	509	VAL	0	-0.030	-0.013	33.558	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	510	ALA	0	0.009	0.003	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	511	ALA	0	0.076	0.045	31.699	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	512	GLN	0	-0.016	-0.005	33.731	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	513	ASN	0	-0.060	-0.045	35.712	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	514	CYS	0	0.013	0.026	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	515	ARG	1	0.926	0.967	32.760	-0.028	-0.028	0.000	0.000	0.000	0.000
163	B	516	LYS	1	0.906	0.940	35.532	-0.020	-0.020	0.000	0.000	0.000	0.000
164	B	517	ARG	1	0.896	0.935	38.522	-0.007	-0.007	0.000	0.000	0.000	0.000
165	B	518	LYS	1	0.856	0.939	32.660	0.003	0.003	0.000	0.000	0.000	0.000
166	B	519	LEU	0	-0.001	-0.006	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	520	GLU	-1	-0.906	-0.954	39.850	0.001	0.001	0.000	0.000	0.000	0.000
168	B	521	ASN	0	-0.030	-0.006	41.060	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	522	ILE	0	-0.004	-0.002	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	523	VAL	0	0.043	0.027	42.311	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	524	GLU	-1	-0.937	-0.976	45.458	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	525	LEU	0	-0.044	-0.011	42.308	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	526	GLU	-1	-0.960	-0.991	43.991	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	527	GLN	0	-0.014	-0.001	47.323	0.000	0.000	0.000	0.000	0.000	0.000
175	B	528	ASP	-1	-0.847	-0.930	49.072	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	529	LEU	0	-0.080	-0.044	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	530	ASP	-1	-0.982	-0.983	50.658	-0.009	-0.009	0.000	0.000	0.000	0.000
178	B	531	HIS	0	0.039	0.030	53.103	0.000	0.000	0.000	0.000	0.000	0.000
179	B	532	LEU	0	-0.007	-0.009	51.676	0.000	0.000	0.000	0.000	0.000	0.000
180	B	533	LYS	1	0.923	0.957	50.061	0.015	0.015	0.000	0.000	0.000	0.000
181	B	534	ASP	-1	-0.870	-0.923	55.930	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	535	GLU	-1	-0.979	-1.001	58.429	-0.010	-0.010	0.000	0.000	0.000	0.000
183	B	536	LYS	1	0.869	0.917	55.873	0.019	0.019	0.000	0.000	0.000	0.000
184	B	537	GLU	-1	-0.949	-0.974	59.473	-0.015	-0.015	0.000	0.000	0.000	0.000
185	B	538	LYS	1	0.869	0.938	61.823	0.010	0.010	0.000	0.000	0.000	0.000
186	B	539	LEU	0	0.003	0.003	61.499	0.000	0.000	0.000	0.000	0.000	0.000
187	B	540	LEU	0	0.017	0.005	61.099	0.000	0.000	0.000	0.000	0.000	0.000
188	B	541	LYS	1	0.934	0.979	65.089	0.009	0.009	0.000	0.000	0.000	0.000
189	B	542	GLU	-1	-0.888	-0.941	67.709	-0.010	-0.010	0.000	0.000	0.000	0.000
190	B	543	LYS	1	0.877	0.938	66.180	0.016	0.016	0.000	0.000	0.000	0.000
191	B	544	GLY	0	0.022	0.020	69.084	0.000	0.000	0.000	0.000	0.000	0.000
192	B	545	GLU	-1	-0.936	-0.984	70.643	-0.009	-0.009	0.000	0.000	0.000	0.000
193	B	546	ASN	0	0.028	0.018	71.550	0.001	0.001	0.000	0.000	0.000	0.000
194	B	547	ASP	-1	-0.827	-0.904	70.567	-0.014	-0.014	0.000	0.000	0.000	0.000
195	B	548	LYS	1	0.864	0.940	73.914	0.010	0.010	0.000	0.000	0.000	0.000
196	B	549	SER	0	-0.043	-0.041	76.465	0.000	0.000	0.000	0.000	0.000	0.000
197	B	550	LEU	0	0.075	0.030	76.325	0.000	0.000	0.000	0.000	0.000	0.000
198	B	551	HIS	0	0.042	0.038	77.191	0.000	0.000	0.000	0.000	0.000	0.000
199	B	552	LEU	0	-0.011	-0.013	79.089	0.000	0.000	0.000	0.000	0.000	0.000
200	B	553	LEU	0	0.001	0.013	81.478	0.000	0.000	0.000	0.000	0.000	0.000
201	B	554	LYS	1	0.973	0.978	78.030	0.013	0.013	0.000	0.000	0.000	0.000
202	B	555	LYS	1	0.826	0.909	81.232	0.011	0.011	0.000	0.000	0.000	0.000
203	B	556	GLN	0	-0.039	-0.034	84.426	0.000	0.000	0.000	0.000	0.000	0.000
204	B	557	LEU	0	-0.053	-0.001	85.778	0.000	0.000	0.000	0.000	0.000	0.000
205	B	558	SER	0	-0.022	0.002	85.529	0.000	0.000	0.000	0.000	0.000	0.000
206	C	0	DG	0	-0.325	-0.271	23.342	0.000	0.000	0.000	0.000	0.000	0.000
207	C	0	DG	-1	-0.672	-0.720	17.488	0.221	0.221	0.000	0.000	0.000	0.000
208	C	1	DT	0	-0.313	-0.291	21.592	-0.011	-0.011	0.000	0.000	0.000	0.000
209	C	1	DT	-1	-0.613	-0.680	18.356	0.064	0.064	0.000	0.000	0.000	0.000
210	C	2	DC	0	-0.307	-0.247	21.717	-0.009	-0.009	0.000	0.000	0.000	0.000
211	C	2	DC	-1	-0.537	-0.582	21.417	-0.010	-0.010	0.000	0.000	0.000	0.000
212	C	3	DG	0	-0.288	-0.264	23.111	0.028	0.028	0.000	0.000	0.000	0.000
213	C	3	DG	-1	-0.634	-0.730	24.143	-0.008	-0.008	0.000	0.000	0.000	0.000
214	C	4	DC	0	-0.330	-0.243	22.817	0.002	0.002	0.000	0.000	0.000	0.000
215	C	4	DC	-1	-0.643	-0.688	27.568	0.008	0.008	0.000	0.000	0.000	0.000
216	C	5	DT	0	-0.338	-0.300	24.160	0.011	0.011	0.000	0.000	0.000	0.000
217	C	5	DT	-1	-0.602	-0.710	29.651	0.023	0.023	0.000	0.000	0.000	0.000
218	C	6	DG	0	-0.327	-0.271	25.541	-0.010	-0.010	0.000	0.000	0.000	0.000
219	C	6	DG	-1	-0.624	-0.705	31.442	0.036	0.036	0.000	0.000	0.000	0.000
220	C	7	DA	0	-0.319	-0.245	25.119	0.002	0.002	0.000	0.000	0.000	0.000
221	C	7	DA	-1	-0.633	-0.712	29.549	0.050	0.050	0.000	0.000	0.000	0.000
222	C	8	DC	0	-0.286	-0.223	25.764	0.008	0.008	0.000	0.000	0.000	0.000
223	C	8	DC	-1	-0.609	-0.705	26.574	0.066	0.066	0.000	0.000	0.000	0.000
224	C	9	DT	0	-0.325	-0.291	24.634	-0.006	-0.006	0.000	0.000	0.000	0.000
225	C	9	DT	-1	-0.654	-0.726	23.481	0.065	0.065	0.000	0.000	0.000	0.000
226	C	10	DC	0	-0.310	-0.260	24.659	-0.006	-0.006	0.000	0.000	0.000	0.000
227	C	10	DC	-1	-0.637	-0.713	22.348	0.030	0.030	0.000	0.000	0.000	0.000
228	C	11	DA	0	-0.341	-0.259	26.103	0.002	0.002	0.000	0.000	0.000	0.000
229	C	11	DA	-1	-0.658	-0.719	23.210	-0.023	-0.023	0.000	0.000	0.000	0.000
230	C	12	DT	0	-0.358	-0.328	29.870	0.005	0.005	0.000	0.000	0.000	0.000
231	C	12	DT	-1	-0.606	-0.674	27.733	-0.027	-0.027	0.000	0.000	0.000	0.000
232	C	13	DC	0	-0.305	-0.234	33.471	0.002	0.002	0.000	0.000	0.000	0.000
233	C	13	DC	-1	-0.618	-0.699	32.583	-0.019	-0.019	0.000	0.000	0.000	0.000
234	C	14	DA	0	-0.328	-0.261	36.224	0.002	0.002	0.000	0.000	0.000	0.000
235	C	14	DA	-1	-0.609	-0.708	38.721	-0.009	-0.009	0.000	0.000	0.000	0.000
236	C	15	DT	0	-0.341	-0.299	39.411	0.002	0.002	0.000	0.000	0.000	0.000
237	C	15	DT	0	0.228	0.223	43.555	0.002	0.002	0.000	0.000	0.000	0.000
238	D	0	DC	0	-0.327	-0.284	38.578	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	0	DC	-1	-0.588	-0.668	37.808	0.023	0.023	0.000	0.000	0.000	0.000
240	D	1	DA	0	-0.331	-0.264	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	1	DA	-1	-0.590	-0.663	40.261	0.021	0.021	0.000	0.000	0.000	0.000
242	D	2	DT	0	-0.353	-0.303	36.918	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	2	DT	-1	-0.620	-0.696	40.495	0.017	0.017	0.000	0.000	0.000	0.000
244	D	3	DG	0	-0.343	-0.312	35.426	0.004	0.004	0.000	0.000	0.000	0.000
245	D	3	DG	-1	-0.639	-0.719	38.548	0.009	0.009	0.000	0.000	0.000	0.000
246	D	4	DA	0	-0.297	-0.237	32.775	0.001	0.001	0.000	0.000	0.000	0.000
247	D	4	DA	-1	-0.589	-0.669	35.741	-0.002	-0.002	0.000	0.000	0.000	0.000
248	D	5	DT	0	-0.303	-0.274	30.762	0.004	0.004	0.000	0.000	0.000	0.000
249	D	5	DT	-1	-0.577	-0.691	30.632	-0.009	-0.009	0.000	0.000	0.000	0.000
250	D	6	DG	0	-0.332	-0.284	24.937	0.006	0.006	0.000	0.000	0.000	0.000
251	D	6	DG	-1	-0.637	-0.702	24.007	-0.038	-0.038	0.000	0.000	0.000	0.000
252	D	7	DA	0	-0.329	-0.258	23.026	0.008	0.008	0.000	0.000	0.000	0.000
253	D	7	DA	-1	-0.640	-0.709	17.988	-0.026	-0.026	0.000	0.000	0.000	0.000
254	D	8	DG	0	-0.302	-0.277	20.014	-0.015	-0.015	0.000	0.000	0.000	0.000
255	D	8	DG	-1	-0.567	-0.668	14.556	0.146	0.146	0.000	0.000	0.000	0.000
256	D	9	DT	0	-0.344	-0.307	19.156	-0.020	-0.020	0.000	0.000	0.000	0.000
257	D	9	DT	-1	-0.641	-0.699	16.304	0.272	0.272	0.000	0.000	0.000	0.000
258	D	10	DC	0	-0.312	-0.264	20.062	-0.016	-0.016	0.000	0.000	0.000	0.000
259	D	10	DC	-1	-0.642	-0.715	19.391	0.176	0.176	0.000	0.000	0.000	0.000
260	D	11	DA	0	-0.338	-0.260	22.451	-0.003	-0.003	0.000	0.000	0.000	0.000
261	D	11	DA	-1	-0.654	-0.702	24.854	0.102	0.102	0.000	0.000	0.000	0.000
262	D	12	DG	0	-0.350	-0.321	23.969	0.026	0.026	0.000	0.000	0.000	0.000
263	D	12	DG	-1	-0.625	-0.709	28.931	0.070	0.070	0.000	0.000	0.000	0.000
264	D	13	DC	0	-0.304	-0.252	25.491	-0.009	-0.009	0.000	0.000	0.000	0.000
265	D	13	DC	-1	-0.626	-0.705	31.178	0.044	0.044	0.000	0.000	0.000	0.000
266	D	14	DG	0	-0.340	-0.303	26.902	0.016	0.016	0.000	0.000	0.000	0.000
267	D	14	DG	-1	-0.625	-0.700	32.639	0.021	0.021	0.000	0.000	0.000	0.000
268	D	15	DA	0	-0.327	-0.249	26.851	0.003	0.003	0.000	0.000	0.000	0.000
269	D	15	DA	0	0.243	0.214	31.079	-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:23:SER)