FMO DATABASE

FMODB ID: Z2MLN

Calculation Name: 4AKR-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKR

Chain ID: A

ChEMBL ID:

UniProt ID: P13022

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, 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	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3265899.390772
FMO2-HF: Nuclear repulsion	3160929.957273
FMO2-HF: Total energy	-104969.433499
FMO2-MP2: Total energy	-105275.025783

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:1:ACE )

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

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.
0.432	1.284	6.809	-4.285	-3.375	-0.025

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	A	3	SER	0	-0.054	-0.029	3.838	1.041	2.101	-0.004	-0.505	-0.550	-0.001
4	A	4	ASN	0	0.060	0.000	5.627	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.010	0.003	7.719	0.124	0.124	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.712	-0.833	2.163	-0.708	-1.102	6.811	-3.742	-2.675	-0.024
7	A	7	LEU	0	0.016	0.002	4.284	0.206	0.315	0.000	-0.015	-0.093	0.000
8	A	8	VAL	0	-0.003	0.004	6.091	0.191	0.191	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.028	-0.010	6.305	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.023	-0.010	3.920	-0.062	0.015	0.002	-0.023	-0.057	0.000
11	A	11	ALA	0	0.032	0.012	7.658	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.033	-0.014	10.630	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.005	-0.012	10.522	0.041	0.041	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.012	0.026	10.501	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.021	0.017	14.164	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.038	-0.028	14.919	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.122	-0.070	15.198	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.014	0.035	18.270	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.044	0.026	20.525	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.018	-0.016	23.888	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.068	-0.051	27.010	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.723	-0.819	24.841	0.031	0.031	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.032	-0.006	20.127	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	MET	0	0.056	0.018	22.369	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.866	-0.930	23.557	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.036	0.022	18.106	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.052	-0.041	18.757	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.053	-0.027	19.352	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.894	-0.939	18.246	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.032	-0.029	13.599	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.887	0.949	15.246	0.022	0.022	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.022	0.008	17.368	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.066	-0.039	13.172	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.049	-0.013	11.315	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.031	-0.005	10.892	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.023	-0.012	13.974	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.790	-0.898	15.146	-0.108	-0.108	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.074	-0.030	17.125	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.007	-0.006	10.711	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.036	0.020	11.837	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.046	-0.028	15.089	0.025	0.025	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.016	-0.009	16.447	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.004	0.004	13.935	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.056	0.033	16.629	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.048	0.032	18.782	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.018	19.096	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.017	0.000	16.362	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.006	-0.011	18.788	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.864	0.927	21.747	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.882	-0.900	19.807	0.108	0.108	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.012	0.046	21.210	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.005	-0.017	22.919	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.036	-0.053	25.824	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.099	-0.077	23.813	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.004	0.011	24.690	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.069	-0.026	27.804	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.016	0.018	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.003	-0.007	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.005	0.003	34.098	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.007	-0.020	36.452	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.004	0.005	39.756	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.032	-0.038	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.853	0.931	45.011	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.033	0.035	44.752	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.035	-0.002	40.230	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.029	0.023	38.770	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.035	-0.028	35.033	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.004	0.036	30.175	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.014	-0.021	31.039	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.975	0.956	24.338	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.966	-0.978	30.693	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.035	0.025	34.098	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.838	-0.863	28.884	0.048	0.048	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.038	-0.008	33.287	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.031	0.005	32.698	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.051	-0.026	25.308	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.011	-0.019	28.370	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.928	-0.957	31.284	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.025	-0.037	29.222	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	0.003	35.690	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.774	-0.886	38.810	0.022	0.022	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.025	-0.038	40.945	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.948	1.009	44.107	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.086	-0.058	44.050	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.895	0.944	46.224	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.005	-0.005	42.340	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.015	-0.011	38.664	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.011	-0.012	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.011	0.022	34.547	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.002	-0.016	28.805	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.806	-0.911	28.307	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.040	0.001	25.200	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.045	-0.020	22.942	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.859	0.935	25.242	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.064	-0.025	25.736	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.895	-0.944	29.244	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.002	-0.010	32.827	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.040	-0.018	33.602	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.004	-0.007	36.495	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.792	-0.902	39.165	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.915	0.975	40.609	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.019	0.009	44.121	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.031	-0.008	44.561	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.069	-0.052	45.286	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.002	-0.012	46.574	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.842	-0.914	41.076	0.019	0.019	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.029	0.005	43.165	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.773	-0.869	43.480	0.029	0.029	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.025	-0.014	47.132	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.852	-0.899	49.688	0.023	0.023	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.015	0.020	45.892	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.793	-0.894	48.392	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.010	-0.006	50.244	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.017	-0.006	49.602	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.786	0.878	44.455	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.003	-0.001	47.833	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.023	0.016	50.263	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.004	-0.033	46.045	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.841	-0.931	46.023	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.949	-0.957	47.478	0.018	0.018	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.865	-0.930	49.085	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.022	0.003	43.930	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.070	-0.033	45.509	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.847	0.911	47.074	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.053	-0.053	42.849	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.010	-0.014	42.503	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.033	-0.024	44.622	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.996	-0.980	47.163	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.042	-0.022	44.528	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.063	-0.052	39.179	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.029	0.024	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.039	-0.016	39.264	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.039	-0.025	39.204	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.002	0.012	38.106	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.009	-0.015	38.767	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.005	0.002	38.136	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.004	0.014	40.057	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	TYR	0	0.019	0.002	35.806	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.004	-0.022	41.441	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.039	-0.019	40.188	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.811	0.868	43.384	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.039	-0.018	41.207	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.041	0.017	43.489	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.939	-0.971	42.721	0.040	0.040	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.061	-0.038	46.974	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.005	0.006	46.263	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.968	0.992	37.000	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.019	-0.009	42.967	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.020	-0.009	36.601	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.005	0.003	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	CYS	0	-0.035	-0.007	35.711	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.039	0.011	36.824	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.005	-0.009	32.661	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.021	0.020	35.204	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	CYS	0	0.019	0.007	32.494	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.058	-0.022	33.585	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.076	0.012	29.076	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.902	0.956	33.694	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.112	0.068	31.367	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.001	-0.004	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.086	-0.035	35.666	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.013	0.017	30.665	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.001	0.002	31.241	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.042	-0.025	28.383	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.036	0.003	30.982	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.877	0.934	28.912	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.005	0.010	32.171	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.830	0.904	26.317	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.007	-0.002	33.468	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.014	0.006	32.843	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.052	-0.032	35.906	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.018	-0.003	37.053	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.041	-0.020	39.631	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.029	0.028	42.061	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.000	-0.009	44.669	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	1.038	1.039	48.362	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.003	-0.008	50.831	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.025	0.019	53.355	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.037	-0.016	55.262	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.009	0.014	53.622	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.001	-0.014	50.707	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.011	-0.004	46.670	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.038	-0.018	42.972	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.025	-0.003	42.734	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.041	0.023	37.740	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.036	0.008	37.786	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.948	0.971	27.500	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.012	0.006	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.044	-0.039	26.214	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.005	0.020	31.260	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.007	-0.009	26.573	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.018	0.009	29.298	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.061	-0.051	25.068	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.017	-0.004	28.584	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.021	-0.032	26.906	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.879	-0.923	28.726	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.960	-0.981	29.614	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.023	-0.026	26.528	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.006	-0.001	21.753	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.029	-0.004	25.276	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.007	-0.010	22.235	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.044	0.003	27.049	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	-0.009	24.510	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.003	0.011	28.002	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.015	-0.006	27.237	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.053	-0.014	30.580	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.001	0.000	31.012	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.901	0.951	35.469	-0.053	-0.053	0.000	0.000	0.000	0.000
209	A	209	GLN	0	0.011	0.007	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.058	-0.012	41.816	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.005	-0.014	45.356	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.023	-0.005	48.345	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.046	0.014	51.284	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.022	0.006	51.923	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.001	0.005	53.757	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.824	-0.903	56.163	0.020	0.020	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.022	-0.003	53.994	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.063	0.025	53.789	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.005	-0.015	54.868	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.071	-0.031	50.660	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.026	0.030	50.087	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.036	0.017	50.398	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.061	-0.058	52.167	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.023	0.033	47.351	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.052	0.011	44.700	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.925	0.987	48.350	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.028	-0.012	47.937	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.002	-0.010	42.791	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.074	0.036	44.335	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.921	0.977	46.392	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.050	-0.033	42.818	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.734	-0.807	39.953	0.043	0.043	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.060	0.052	42.534	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.022	-0.026	44.671	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.039	-0.012	36.827	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.044	0.020	40.273	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.018	0.007	41.611	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.079	-0.050	40.825	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.027	-0.022	35.869	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.857	-0.917	39.161	0.036	0.036	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.032	-0.027	41.720	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.036	-0.032	35.961	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.056	0.035	34.942	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.019	0.017	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.006	0.009	39.494	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	MET	0	-0.025	0.031	34.228	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.030	0.012	37.443	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.974	-1.011	38.788	0.031	0.031	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.071	-0.057	39.131	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.010	-0.025	33.359	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	-0.021	0.005	34.486	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.921	0.954	36.522	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.080	-0.018	37.649	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.013	0.031	32.246	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.944	0.967	35.479	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.909	0.961	37.237	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.045	0.023	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.020	-0.022	42.428	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.046	0.041	44.429	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.016	-0.012	45.351	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.012	0.005	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.931	0.973	48.775	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.061	0.026	48.939	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.924	0.954	43.653	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.037	0.016	42.547	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ASN	0	0.010	0.011	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	TRP	0	0.070	0.003	40.528	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.003	0.018	46.893	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.930	0.977	49.851	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.009	-0.007	44.837	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	NME	0	0.015	0.017	45.488	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:1:ACE )