FMO DATABASE

FMODB ID: 149NZ

Calculation Name: 3CXB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CXB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IWE5

Base Structure: X-ray

Registration Date: 2023-03-14

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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4489945.541281
FMO2-HF: Nuclear repulsion	4364408.050605
FMO2-HF: Total energy	-125537.490676
FMO2-MP2: Total energy	-125898.727459

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:21:ASN)

Summations of interaction energy for fragment #1(A:21: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.
-31.948	-29.648	8.28	-5.042	-5.538	0.045

Interaction energy analysis for fragmet #1(A:21:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	23	LYS	1	0.795	0.932	3.137	-5.272	-0.870	-0.013	-2.248	-2.141	0.003
4	A	24	GLU	-1	-0.826	-0.914	5.010	3.648	3.658	-0.001	-0.003	-0.006	0.000
5	A	25	ALA	0	-0.029	-0.006	7.600	0.614	0.614	0.000	0.000	0.000	0.000
6	A	26	TRP	0	0.094	0.013	8.800	0.077	0.077	0.000	0.000	0.000	0.000
7	A	27	TRP	0	0.051	0.035	7.860	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.870	0.926	1.886	-31.621	-33.733	8.294	-2.791	-3.391	0.042
9	A	29	VAL	0	0.001	0.020	7.232	-0.437	-0.437	0.000	0.000	0.000	0.000
10	A	30	LEU	0	0.032	0.027	10.803	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	31	TRP	0	-0.017	-0.035	7.551	-0.209	-0.209	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.873	-0.926	8.829	0.794	0.794	0.000	0.000	0.000	0.000
13	A	33	LYS	1	0.877	0.930	10.950	-0.876	-0.876	0.000	0.000	0.000	0.000
14	A	34	ILE	0	-0.010	0.014	12.927	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.810	0.910	10.777	-0.643	-0.643	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.914	-0.973	13.181	0.270	0.270	0.000	0.000	0.000	0.000
17	A	37	PHE	0	-0.036	-0.021	16.458	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	38	PHE	0	-0.018	-0.011	14.864	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	39	PHE	0	0.027	0.015	17.391	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.010	-0.011	17.070	0.003	0.003	0.000	0.000	0.000	0.000
21	A	41	THR	0	0.003	-0.011	16.138	0.018	0.018	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.025	0.020	16.544	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	43	LYS	1	1.048	1.027	11.711	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	44	ALA	0	0.004	0.000	11.510	0.054	0.054	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.962	0.974	12.581	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.083	0.045	14.707	0.014	0.014	0.000	0.000	0.000	0.000
27	A	47	ASP	-1	-0.874	-0.926	8.391	0.586	0.586	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.923	0.944	8.072	0.104	0.104	0.000	0.000	0.000	0.000
29	A	49	CYS	0	0.005	0.031	12.723	0.003	0.003	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.036	0.014	12.087	0.028	0.028	0.000	0.000	0.000	0.000
31	A	51	HIS	0	-0.072	-0.026	10.310	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.809	-0.888	12.397	0.178	0.178	0.000	0.000	0.000	0.000
33	A	53	MET	0	-0.056	-0.024	15.811	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	54	LEU	0	-0.025	-0.034	14.267	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	55	PHE	0	-0.061	-0.036	11.295	0.158	0.158	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.025	0.027	12.519	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.968	-0.984	14.990	0.099	0.099	0.000	0.000	0.000	0.000
38	A	58	ARG	1	0.931	0.952	17.523	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.033	0.027	19.394	0.009	0.009	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.008	0.021	19.885	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	61	THR	0	0.001	-0.011	22.561	0.008	0.008	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.885	0.911	25.518	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	63	GLU	-1	-0.862	-0.935	27.155	0.139	0.139	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.723	0.795	20.251	-0.150	-0.150	0.000	0.000	0.000	0.000
45	A	65	LEU	0	-0.010	-0.003	22.097	0.012	0.012	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.029	-0.034	23.474	0.009	0.009	0.000	0.000	0.000	0.000
47	A	67	GLU	-1	-0.814	-0.877	24.821	0.123	0.123	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.019	0.009	18.628	0.005	0.005	0.000	0.000	0.000	0.000
49	A	69	PHE	0	-0.022	0.000	20.917	0.018	0.018	0.000	0.000	0.000	0.000
50	A	70	PHE	0	0.015	-0.013	22.462	0.007	0.007	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.824	-0.864	21.156	0.137	0.137	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.043	-0.021	16.329	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	73	LYS	1	0.854	0.917	20.215	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.895	-0.951	23.259	0.093	0.093	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.054	-0.027	18.023	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.014	-0.004	20.454	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.051	-0.010	21.372	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	78	ALA	0	0.057	-0.001	23.890	0.015	0.015	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.032	-0.013	25.074	0.001	0.001	0.000	0.000	0.000	0.000
60	A	80	GLN	0	0.057	0.019	21.345	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.799	0.905	24.049	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.831	-0.874	25.821	0.225	0.225	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.741	0.833	23.021	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.045	-0.022	19.767	0.035	0.035	0.000	0.000	0.000	0.000
65	A	85	GLN	0	-0.029	-0.007	25.097	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	86	VAL	0	0.018	-0.005	27.550	0.018	0.018	0.000	0.000	0.000	0.000
67	A	87	HIS	0	-0.011	0.008	29.984	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.012	-0.011	32.703	0.009	0.009	0.000	0.000	0.000	0.000
69	A	89	PRO	0	-0.008	0.005	33.486	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	90	HIS	0	0.017	0.003	35.877	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.833	-0.901	38.620	0.126	0.126	0.000	0.000	0.000	0.000
72	A	92	ASN	0	-0.021	-0.014	38.279	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	93	ASP	-1	-0.733	-0.846	38.015	0.132	0.132	0.000	0.000	0.000	0.000
74	A	94	ALA	0	-0.092	-0.043	38.130	0.001	0.001	0.000	0.000	0.000	0.000
75	A	95	THR	0	-0.074	-0.041	33.339	0.007	0.007	0.000	0.000	0.000	0.000
76	A	96	ILE	0	0.015	0.011	31.196	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.031	-0.021	27.666	0.013	0.013	0.000	0.000	0.000	0.000
78	A	98	LEU	0	0.002	0.004	25.145	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	99	ARG	1	0.845	0.905	23.466	-0.267	-0.267	0.000	0.000	0.000	0.000
80	A	100	ILE	0	0.010	0.012	18.532	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	101	MET	0	-0.027	0.008	21.516	0.043	0.043	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.751	-0.871	20.368	0.541	0.541	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.054	0.003	21.754	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.066	-0.020	24.254	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.855	-0.932	26.148	0.247	0.247	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.951	-0.961	24.286	0.350	0.350	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.065	-0.036	23.500	0.037	0.037	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.808	-0.903	23.016	0.342	0.342	0.000	0.000	0.000	0.000
89	A	109	LEU	0	-0.024	-0.009	17.482	0.062	0.062	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.031	-0.024	16.981	0.090	0.090	0.000	0.000	0.000	0.000
91	A	111	ARG	1	0.861	0.944	19.799	-0.407	-0.407	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.048	0.028	21.422	0.020	0.020	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.017	0.009	24.621	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	114	GLN	0	0.000	-0.020	27.992	0.008	0.008	0.000	0.000	0.000	0.000
95	A	115	ASN	0	0.018	0.018	30.442	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	116	THR	0	0.071	0.018	33.696	0.000	0.000	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.861	-0.922	35.091	0.145	0.145	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.028	-0.014	30.371	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	PHE	0	0.011	0.008	24.947	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.037	-0.014	25.022	0.010	0.010	0.000	0.000	0.000	0.000
101	A	121	CYS	0	0.028	0.015	19.949	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	122	GLU	-1	-0.911	-0.957	20.552	0.467	0.467	0.000	0.000	0.000	0.000
103	A	123	VAL	0	0.013	-0.002	14.067	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	124	MET	0	-0.047	-0.017	14.966	0.075	0.075	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.035	0.030	18.090	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	126	ASN	0	-0.076	-0.035	17.219	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.017	0.017	19.864	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	128	TYR	0	0.017	-0.012	13.298	0.104	0.104	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.008	-0.010	19.268	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.003	0.000	22.408	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	131	MET	0	-0.013	0.015	24.703	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	132	LYS	1	0.892	0.914	27.423	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.835	-0.884	30.575	0.164	0.164	0.000	0.000	0.000	0.000
114	A	134	ARG	1	0.950	0.955	32.344	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	135	PRO	0	0.008	0.027	34.669	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.769	-0.893	37.009	0.089	0.089	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.060	-0.036	39.562	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.018	0.008	41.501	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	139	LYS	1	0.902	0.948	38.584	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.099	-0.053	43.113	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	HIS	0	-0.040	-0.029	46.105	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	142	PRO	0	0.026	0.016	47.188	0.003	0.003	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.064	-0.033	48.232	0.006	0.006	0.000	0.000	0.000	0.000
124	A	144	MET	0	-0.030	-0.020	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	145	THR	0	-0.004	0.010	43.072	0.002	0.002	0.000	0.000	0.000	0.000
126	A	146	ALA	0	-0.022	-0.027	43.842	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	147	MET	0	-0.012	0.004	39.343	0.005	0.005	0.000	0.000	0.000	0.000
128	A	148	ILE	0	0.004	0.003	38.601	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.909	0.977	37.861	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.843	0.906	33.280	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.883	0.930	35.829	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	152	TYR	0	-0.067	-0.079	31.528	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	153	SER	0	0.002	-0.018	34.732	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.912	-0.975	34.797	0.115	0.115	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.052	-0.014	35.867	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.045	-0.030	34.936	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.805	-0.852	30.213	0.155	0.155	0.000	0.000	0.000	0.000
138	A	158	TYR	0	0.000	-0.012	28.021	0.006	0.006	0.000	0.000	0.000	0.000
139	A	159	PRO	0	-0.029	-0.001	30.720	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	160	LEU	0	-0.006	0.001	33.642	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	161	PRO	0	-0.023	-0.037	36.867	0.004	0.004	0.000	0.000	0.000	0.000
142	A	162	SER	0	0.001	0.010	39.404	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.008	-0.018	41.238	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.013	0.007	42.298	0.005	0.005	0.000	0.000	0.000	0.000
145	A	165	CYS	0	-0.068	-0.025	43.010	0.001	0.001	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.055	0.036	44.826	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	ASN	0	-0.022	-0.028	46.826	0.001	0.001	0.000	0.000	0.000	0.000
148	A	168	PRO	0	0.040	0.016	48.719	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	169	ALA	0	0.031	0.022	51.960	0.002	0.002	0.000	0.000	0.000	0.000
150	A	170	GLY	0	-0.015	-0.019	53.767	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	171	ALA	0	-0.057	-0.023	54.958	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	172	PRO	0	0.013	0.005	53.089	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.005	0.007	45.402	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.001	0.009	49.729	0.000	0.000	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.038	-0.039	46.966	0.006	0.006	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.038	0.034	48.094	0.001	0.001	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.025	0.006	46.022	0.003	0.003	0.000	0.000	0.000	0.000
158	A	178	LEU	0	-0.028	-0.043	44.040	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	179	ASP	-1	-0.853	-0.933	44.037	0.088	0.088	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.012	-0.008	45.062	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.017	-0.007	43.699	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	182	GLU	-1	-0.810	-0.881	40.224	0.099	0.099	0.000	0.000	0.000	0.000
163	A	183	GLY	0	0.055	0.028	43.560	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.050	-0.041	46.880	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.026	0.012	40.829	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	186	TYR	0	0.037	0.016	41.074	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	187	THR	0	-0.093	-0.049	45.751	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.820	-0.902	46.539	0.039	0.039	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.030	0.020	42.690	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	190	ARG	1	0.895	0.951	45.739	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	191	LYS	1	0.911	0.921	48.913	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.056	0.012	50.461	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	HIS	0	-0.054	-0.070	43.145	0.000	0.000	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.059	0.029	41.385	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.843	-0.907	40.500	0.050	0.050	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.005	0.013	42.458	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	197	TRP	0	0.007	-0.020	42.523	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.878	0.935	38.001	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.017	0.002	41.223	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.050	-0.015	42.489	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	201	GLU	-1	-0.800	-0.913	42.698	0.041	0.041	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.952	0.990	34.834	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	203	ALA	0	0.004	-0.003	40.889	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	204	THR	0	-0.031	-0.038	42.949	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	205	TYR	0	-0.056	-0.050	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	LEU	0	0.012	0.000	37.071	0.000	0.000	0.000	0.000	0.000	0.000
187	A	207	ALA	0	0.052	0.022	41.134	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	208	ALA	0	0.004	0.002	43.853	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	209	LYS	1	0.773	0.867	40.051	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	210	ILE	0	-0.045	-0.023	39.532	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	211	GLN	0	-0.002	-0.005	42.525	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.018	0.012	44.623	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	213	GLY	0	0.058	0.023	42.506	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.026	-0.008	43.465	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	215	GLU	-1	-0.797	-0.877	45.713	0.013	0.013	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.823	0.884	41.149	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.002	-0.017	43.255	0.000	0.000	0.000	0.000	0.000	0.000
198	A	218	THR	0	-0.006	-0.022	45.736	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	219	ARG	1	0.757	0.875	49.105	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	220	ILE	0	-0.011	-0.008	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	221	LEU	0	-0.034	-0.010	44.636	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	HIS	0	0.007	0.018	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	223	HIS	0	-0.046	-0.018	48.923	0.000	0.000	0.000	0.000	0.000	0.000
204	A	224	ALA	0	-0.037	-0.009	49.870	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	225	ASN	0	-0.016	-0.014	51.844	0.002	0.002	0.000	0.000	0.000	0.000
206	A	226	ILE	0	0.018	0.016	47.207	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.039	0.013	51.135	0.002	0.002	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.855	-0.941	51.494	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	229	SER	0	-0.030	-0.010	51.296	0.000	0.000	0.000	0.000	0.000	0.000
210	A	230	THR	0	0.005	0.000	46.376	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.011	-0.008	47.119	0.002	0.002	0.000	0.000	0.000	0.000
212	A	232	GLN	0	0.047	0.027	47.535	0.002	0.002	0.000	0.000	0.000	0.000
213	A	233	ASN	0	-0.059	-0.039	45.846	0.001	0.001	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.039	0.014	43.099	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	235	PHE	0	0.000	0.013	42.664	0.001	0.001	0.000	0.000	0.000	0.000
216	A	236	LEU	0	-0.023	-0.023	43.671	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.881	-0.932	39.688	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	238	THR	0	0.059	0.018	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	239	MET	0	-0.050	-0.008	38.534	0.003	0.003	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.019	0.001	39.764	0.001	0.001	0.000	0.000	0.000	0.000
221	A	241	MET	0	-0.049	-0.012	34.790	0.000	0.000	0.000	0.000	0.000	0.000
222	A	242	CYS	0	-0.064	-0.025	34.741	0.002	0.002	0.000	0.000	0.000	0.000
223	A	243	GLY	0	-0.055	-0.023	36.177	0.004	0.004	0.000	0.000	0.000	0.000
224	A	244	LEU	0	-0.048	-0.022	37.808	0.001	0.001	0.000	0.000	0.000	0.000
225	A	245	LYS	1	0.918	0.960	40.582	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	246	GLN	0	0.016	-0.004	44.225	0.001	0.001	0.000	0.000	0.000	0.000
227	A	247	LEU	0	-0.030	-0.039	47.312	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.800	-0.875	48.026	0.019	0.019	0.000	0.000	0.000	0.000
229	A	249	ILE	0	-0.035	0.024	51.178	0.001	0.001	0.000	0.000	0.000	0.000
230	A	250	PRO	0	0.008	-0.003	54.864	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	251	PRO	0	0.057	-0.006	51.431	0.000	0.000	0.000	0.000	0.000	0.000
232	A	252	PRO	0	0.010	-0.002	52.103	0.002	0.002	0.000	0.000	0.000	0.000
233	A	253	HIS	0	0.041	0.019	53.934	0.002	0.002	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.065	0.007	55.227	0.002	0.002	0.000	0.000	0.000	0.000
235	A	255	HIS	1	0.895	0.931	46.713	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	256	ILE	0	-0.014	-0.004	50.831	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	257	PRO	0	0.008	0.015	47.615	0.002	0.002	0.000	0.000	0.000	0.000
238	A	258	ILE	0	0.080	0.010	41.512	0.002	0.002	0.000	0.000	0.000	0.000
239	A	259	GLU	-1	-0.842	-0.896	45.881	0.043	0.043	0.000	0.000	0.000	0.000
240	A	260	LYS	1	0.770	0.877	47.869	-0.040	-0.040	0.000	0.000	0.000	0.000
241	A	261	MET	0	-0.033	-0.007	44.711	0.000	0.000	0.000	0.000	0.000	0.000
242	A	262	VAL	0	0.010	-0.002	45.815	0.002	0.002	0.000	0.000	0.000	0.000
243	A	263	LYS	1	0.863	0.911	48.258	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.826	-0.893	51.484	0.044	0.044	0.000	0.000	0.000	0.000
245	A	265	VAL	0	-0.017	-0.018	47.629	0.000	0.000	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.009	0.018	48.241	0.002	0.002	0.000	0.000	0.000	0.000
247	A	267	LEU	0	0.003	0.006	51.553	0.000	0.000	0.000	0.000	0.000	0.000
248	A	268	ALA	0	-0.076	-0.024	53.305	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	269	ASP	-1	-0.771	-0.861	52.864	0.069	0.069	0.000	0.000	0.000	0.000
250	A	270	LYS	1	0.847	0.919	54.892	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	271	THR	0	0.002	-0.034	52.469	0.000	0.000	0.000	0.000	0.000	0.000
252	A	272	PHE	0	-0.095	-0.050	55.265	0.000	0.000	0.000	0.000	0.000	0.000
253	A	273	GLN	0	0.012	0.019	53.907	0.000	0.000	0.000	0.000	0.000	0.000
254	A	274	ALA	0	0.048	0.025	58.391	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	275	PHE	0	-0.002	0.023	60.952	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	276	LEU	0	-0.002	-0.003	62.420	0.001	0.001	0.000	0.000	0.000	0.000
257	A	277	VAL	0	0.009	0.013	65.030	0.000	0.000	0.000	0.000	0.000	0.000
258	A	278	THR	0	-0.040	-0.031	64.541	0.001	0.001	0.000	0.000	0.000	0.000
259	A	279	ASH	0	-0.064	-0.031	60.488	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	280	PRO	0	0.033	-0.014	56.799	0.001	0.001	0.000	0.000	0.000	0.000
261	A	281	SER	0	0.082	0.024	58.944	0.001	0.001	0.000	0.000	0.000	0.000
262	A	282	THR	0	-0.069	-0.013	54.271	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	283	SER	0	0.096	0.045	54.410	0.003	0.003	0.000	0.000	0.000	0.000
264	A	284	GLN	0	-0.008	-0.015	54.271	0.003	0.003	0.000	0.000	0.000	0.000
265	A	285	SER	0	0.016	0.007	51.927	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	286	MET	0	0.066	0.047	49.803	0.002	0.002	0.000	0.000	0.000	0.000
267	A	287	LEU	0	-0.032	-0.017	49.538	0.003	0.003	0.000	0.000	0.000	0.000
268	A	288	ALA	0	0.017	-0.002	50.131	0.001	0.001	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.782	-0.864	45.248	0.058	0.058	0.000	0.000	0.000	0.000
270	A	290	ILE	0	-0.006	-0.009	45.297	0.003	0.003	0.000	0.000	0.000	0.000
271	A	291	VAL	0	0.001	-0.007	44.953	0.003	0.003	0.000	0.000	0.000	0.000
272	A	292	GLU	-1	-0.799	-0.873	42.788	0.049	0.049	0.000	0.000	0.000	0.000
273	A	293	ALA	0	0.011	0.012	41.026	0.002	0.002	0.000	0.000	0.000	0.000
274	A	294	ILE	0	-0.003	-0.015	40.252	0.005	0.005	0.000	0.000	0.000	0.000
275	A	295	SER	0	-0.005	-0.016	40.979	0.002	0.002	0.000	0.000	0.000	0.000
276	A	296	ASP	-1	-0.730	-0.825	38.036	0.058	0.058	0.000	0.000	0.000	0.000
277	A	297	GLN	0	0.029	0.011	35.746	0.011	0.011	0.000	0.000	0.000	0.000
278	A	298	VAL	0	0.016	0.015	36.497	0.005	0.005	0.000	0.000	0.000	0.000
279	A	299	PHE	0	0.030	-0.001	36.419	0.001	0.001	0.000	0.000	0.000	0.000
280	A	300	HIS	1	0.742	0.856	29.585	-0.110	-0.110	0.000	0.000	0.000	0.000
281	A	301	ALA	0	-0.022	-0.003	33.178	0.004	0.004	0.000	0.000	0.000	0.000
282	A	302	ILE	0	-0.048	-0.016	34.006	0.003	0.003	0.000	0.000	0.000	0.000
283	A	303	PHE	0	-0.051	-0.035	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.861	0.953	28.617	-0.119	-0.119	0.000	0.000	0.000	0.000
285	A	305	ILE	0	0.008	0.002	30.212	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.811	-0.917	31.542	0.071	0.071	0.000	0.000	0.000	0.000
287	A	307	PRO	0	-0.020	-0.002	33.203	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	308	GLN	0	0.016	-0.012	35.561	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	309	ALA	0	-0.053	-0.017	31.787	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	310	ILE	0	0.003	-0.004	33.574	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	311	GLN	0	-0.008	-0.004	35.968	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.933	0.975	33.076	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	313	MET	0	0.080	0.050	33.851	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	314	ALA	0	-0.010	-0.016	35.832	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.854	-0.898	39.332	0.021	0.021	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.947	-0.984	33.840	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	317	GLN	0	-0.037	-0.026	37.590	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	318	LEU	0	0.003	0.013	39.686	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	319	THR	0	-0.025	-0.020	40.466	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	320	THR	0	-0.013	0.006	37.565	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.039	-0.025	40.464	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	322	HIS	0	-0.011	0.000	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	323	VAL	0	0.055	0.032	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.940	0.980	39.881	0.042	0.042	0.000	0.000	0.000	0.000
305	A	325	SER	0	-0.131	-0.073	44.408	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	326	GLU	-1	-0.904	-0.944	46.762	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	327	GLN	0	-0.139	-0.068	44.916	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASN)