FMO DATABASE

FMODB ID: N1GZQ

Calculation Name: 4AKR-A-Xray372

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: 2023-06-19

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3258461.78511
FMO2-HF: Nuclear repulsion	3153662.574985
FMO2-HF: Total energy	-104799.210125
FMO2-MP2: Total energy	-105104.280464

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.413	-21.401	35.705	-9.611	-7.106	-0.047

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.005

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	4	ASN	0	0.056	-0.004	3.519	-1.248	0.201	-0.001	-0.824	-0.625	0.002
4	A	5	GLN	0	0.009	0.002	6.195	0.620	0.620	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.796	-0.870	1.685	-3.645	-24.887	35.645	-8.629	-5.774	-0.049
6	A	7	LEU	0	0.007	-0.004	3.179	1.086	1.775	0.063	-0.155	-0.597	0.000
7	A	8	VAL	0	0.002	0.007	5.085	0.458	0.509	-0.001	-0.002	-0.048	0.000
8	A	9	GLN	0	-0.026	-0.009	7.135	0.163	0.163	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.023	-0.010	4.768	0.153	0.218	-0.001	-0.001	-0.062	0.000
10	A	11	ALA	0	0.027	0.010	8.366	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.029	-0.012	10.893	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.009	-0.010	11.733	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.007	0.024	11.331	0.016	0.016	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.020	0.016	14.940	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.029	-0.023	15.943	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.122	-0.069	16.523	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.011	0.034	19.424	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.017	0.011	21.363	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.005	-0.010	24.867	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.066	-0.049	27.884	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.715	-0.812	25.455	0.108	0.108	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.028	-0.003	20.555	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.067	0.024	22.503	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.872	-0.934	23.291	0.060	0.060	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.027	0.017	18.467	0.012	0.012	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.037	-0.035	18.680	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.058	-0.028	18.725	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.898	-0.942	17.610	0.151	0.151	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.030	-0.027	13.284	0.020	0.020	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.889	0.950	13.977	0.086	0.086	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.023	0.007	15.398	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.069	-0.039	11.517	0.039	0.039	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.046	-0.012	9.938	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.030	-0.005	7.543	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.029	-0.010	10.714	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.793	-0.898	12.960	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.072	-0.030	14.693	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.005	-0.006	8.544	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.031	0.018	11.014	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.044	-0.028	14.058	0.077	0.077	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.015	-0.009	15.449	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.004	0.005	13.494	0.015	0.015	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.055	0.033	16.192	0.042	0.042	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.049	0.032	18.360	0.023	0.023	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.026	-0.016	19.126	0.028	0.028	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.018	0.001	16.549	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.004	-0.012	18.568	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.860	0.926	21.890	0.093	0.093	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.877	-0.898	20.717	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.007	0.043	21.824	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.004	-0.017	23.605	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.023	-0.048	26.439	0.007	0.007	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.103	-0.077	24.751	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.001	0.011	25.769	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.079	-0.028	28.737	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.016	0.017	28.987	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.006	-0.008	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.003	0.004	34.254	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.010	-0.021	36.691	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	THR	0	0.004	0.005	39.762	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.031	-0.038	41.982	0.003	0.003	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.856	0.932	45.102	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.035	0.037	44.988	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.040	-0.006	40.702	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.032	0.025	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.033	-0.027	35.754	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.010	0.038	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.020	-0.023	31.802	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.974	0.956	25.430	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.967	-0.979	31.485	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.035	0.026	34.830	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.838	-0.864	29.338	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.036	-0.008	33.775	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.034	0.008	32.723	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.051	-0.026	25.362	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.013	-0.021	28.059	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.924	-0.953	31.221	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.029	-0.040	29.600	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.001	0.003	35.987	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.778	-0.887	39.313	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.020	-0.036	41.523	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.948	1.008	44.703	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.088	-0.058	44.439	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.903	0.948	46.600	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.005	-0.005	42.548	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.011	-0.008	38.776	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.012	-0.013	36.340	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.008	0.012	34.229	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.008	-0.013	28.935	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.799	-0.906	27.812	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.038	0.000	25.173	0.010	0.010	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.051	-0.022	22.234	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.866	0.937	24.844	0.071	0.071	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.068	-0.028	25.656	0.017	0.017	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.892	-0.942	29.099	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.004	-0.010	32.593	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.038	-0.017	33.059	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.010	-0.004	36.078	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.800	-0.905	38.849	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.925	0.979	40.549	0.041	0.041	0.000	0.000	0.000	0.000
101	A	102	SER	0	0.002	0.003	44.142	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.026	-0.007	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.067	-0.051	45.436	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.001	-0.011	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.843	-0.914	41.332	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.028	0.005	43.683	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.776	-0.870	44.263	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	109	GLN	0	0.026	-0.014	47.792	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.849	-0.899	50.495	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.016	0.021	46.797	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.794	-0.894	49.103	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.011	-0.006	51.047	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.015	-0.004	50.709	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.783	0.876	45.248	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.001	-0.001	48.787	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.020	0.015	51.134	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.001	-0.031	47.274	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.843	-0.933	46.875	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.945	-0.956	48.427	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.866	-0.931	50.259	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.025	0.004	45.012	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.075	-0.035	46.572	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.849	0.912	48.021	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.050	-0.051	44.198	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.013	-0.015	43.483	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.033	-0.025	45.697	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.994	-0.979	48.141	0.018	0.018	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.040	-0.021	45.850	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.064	-0.052	40.499	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.028	0.024	43.097	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.043	-0.018	40.066	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.039	-0.025	40.107	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.006	0.011	38.832	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.016	-0.014	39.649	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.007	0.002	38.991	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.001	0.013	41.022	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.021	0.003	36.557	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.001	-0.024	42.330	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.039	-0.018	41.201	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.814	0.869	44.329	0.025	0.025	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.042	-0.018	42.422	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.042	0.017	44.776	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.938	-0.971	44.154	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.060	-0.037	48.297	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.001	0.008	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.963	0.990	38.208	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.014	-0.007	44.082	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.023	-0.010	37.755	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.005	0.004	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.032	-0.007	36.744	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.042	0.014	37.989	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.008	-0.012	33.574	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	0.022	0.021	36.259	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	CYS	0	0.021	0.006	33.319	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.061	-0.022	34.460	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.076	0.009	29.273	0.007	0.007	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.910	0.961	34.328	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.109	0.064	31.575	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.006	-0.001	33.200	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.078	-0.030	36.078	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.019	0.018	31.162	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.004	-0.004	32.218	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.031	-0.018	29.235	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.027	-0.001	32.120	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.885	0.939	29.822	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.004	0.011	33.298	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.832	0.905	27.604	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.008	-0.002	34.754	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.013	0.006	34.110	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	171	TRP	0	-0.048	-0.030	37.262	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.021	-0.004	38.477	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	CYS	0	-0.043	-0.021	41.039	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.033	0.029	43.519	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.003	-0.010	46.096	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	LYS	1	1.040	1.041	49.785	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.005	-0.007	52.074	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.027	0.019	54.630	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.039	-0.015	56.663	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.011	0.015	55.186	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.002	-0.014	52.388	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.014	-0.004	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.035	-0.017	44.661	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.022	-0.004	44.296	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.042	0.024	39.438	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.037	0.008	39.373	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.946	0.971	29.167	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.013	0.007	35.733	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.044	-0.039	27.790	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.006	0.021	32.887	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.005	-0.008	28.074	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.027	0.017	30.745	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	HIS	1	0.777	0.872	25.999	-0.122	-0.122	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.008	0.008	29.836	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.052	-0.054	28.006	0.011	0.011	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.858	-0.907	29.864	0.091	0.091	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.941	-0.970	30.445	0.121	0.121	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.007	-0.018	27.886	0.007	0.007	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.022	-0.013	23.356	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.002	0.010	27.168	0.011	0.011	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.012	-0.025	23.584	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.023	0.016	28.782	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.007	-0.012	26.168	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.012	0.015	29.729	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.017	-0.005	29.099	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.052	-0.013	32.426	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLN	0	0.001	0.001	32.942	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.901	0.951	37.345	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	209	GLN	0	0.012	0.008	41.098	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.055	-0.011	43.640	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.003	-0.015	47.129	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.024	-0.005	50.079	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.053	0.017	52.928	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.026	0.004	53.397	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.006	0.004	55.216	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.818	-0.899	57.462	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.021	-0.004	55.083	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.066	0.026	54.989	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.007	-0.015	56.107	0.001	0.001	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.076	-0.033	52.001	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.028	0.031	51.369	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.037	0.017	51.725	0.002	0.002	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.057	-0.057	53.577	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.018	0.032	48.786	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.057	0.011	45.954	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.922	0.986	49.768	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.025	-0.011	49.561	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.004	-0.010	44.310	0.002	0.002	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.077	0.037	45.925	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.920	0.977	47.985	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.052	-0.034	44.585	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.734	-0.808	41.440	0.027	0.027	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.057	0.051	44.196	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.019	-0.024	46.510	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.040	-0.012	38.580	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	HIS	0	0.040	0.018	42.081	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.019	0.007	43.313	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.076	-0.048	42.742	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.029	-0.023	37.721	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.860	-0.919	41.125	0.052	0.052	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.027	-0.024	43.621	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.037	-0.032	38.194	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	TYR	0	0.051	0.031	36.694	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.021	0.019	41.015	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.008	0.010	42.101	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	MET	0	-0.025	0.030	36.624	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.025	0.009	39.993	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.973	-1.010	41.309	0.064	0.064	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.067	-0.054	41.886	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.011	-0.025	36.218	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.022	0.004	37.080	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.922	0.954	39.290	-0.071	-0.071	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.077	-0.017	40.666	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.012	0.030	35.146	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.945	0.968	38.194	-0.103	-0.103	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.912	0.963	40.178	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	257	ALA	0	0.043	0.021	43.220	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.021	-0.021	45.190	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.045	0.041	47.143	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	ILE	0	0.016	-0.012	48.034	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	261	ASN	0	0.013	0.005	50.450	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	ARG	1	0.931	0.972	51.458	-0.054	-0.054	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.062	0.027	51.466	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.923	0.954	45.779	-0.075	-0.075	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.037	0.016	44.633	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.007	0.011	48.759	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	TRP	0	0.069	0.002	42.396	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	GLN	0	-0.004	0.019	48.488	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.913	0.975	51.253	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	270	VAL	0	0.030	0.016	46.735	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:2:ALA)