FMO DATABASE

FMODB ID: 4LJMN

Calculation Name: 3E7Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUI1

Base Structure: X-ray

Registration Date: 2023-09-27

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2147159.576981
FMO2-HF: Nuclear repulsion	2068671.06554
FMO2-HF: Total energy	-78488.511441
FMO2-MP2: Total energy	-78720.721811

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-16.875	-11.565	2.672	-2.846	-5.137	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : -0.001

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	GLU	-1	-0.929	-0.970	3.207	-4.310	-2.231	-0.006	-0.837	-1.237	0.001
4	A	5	VAL	0	0.009	0.005	2.408	-0.343	0.373	0.994	-0.615	-1.095	0.000
5	A	6	ARG	1	0.895	0.959	2.425	-15.321	-12.931	1.685	-1.388	-2.687	0.018
6	A	7	PHE	0	0.044	0.016	5.700	-0.072	0.053	-0.001	-0.006	-0.118	0.000
7	A	8	SER	0	-0.029	-0.032	7.869	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.941	0.967	6.645	2.008	2.008	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.027	0.014	9.997	0.038	0.038	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.818	-0.912	12.181	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.028	-0.011	15.864	0.088	0.088	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.913	-0.969	17.966	0.231	0.231	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.025	0.018	14.042	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.865	0.930	12.792	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.872	0.919	15.364	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.019	0.005	18.818	0.017	0.017	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.041	0.028	12.226	0.021	0.021	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.029	-0.012	15.235	0.032	0.032	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.022	-0.008	18.051	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.904	-0.949	18.935	0.683	0.683	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.018	0.007	17.473	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.053	-0.044	19.625	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.000	0.000	22.646	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.021	0.030	21.587	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	26	CYS	0	-0.070	-0.054	21.606	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.048	-0.008	24.215	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.870	0.929	27.054	-0.368	-0.368	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.924	0.973	24.101	-0.503	-0.503	0.000	0.000	0.000	0.000
29	A	30	HIS	0	-0.040	-0.028	23.421	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.104	0.072	28.526	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.076	0.015	29.205	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.015	0.001	29.506	0.019	0.019	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.021	0.026	28.755	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.041	0.038	25.231	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.005	-0.009	22.624	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.134	0.051	18.925	0.039	0.039	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.956	0.977	17.705	-0.412	-0.412	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.757	0.877	17.904	-0.329	-0.329	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.072	0.042	18.632	0.074	0.074	0.000	0.000	0.000	0.000
40	A	41	CYS	0	-0.024	-0.012	14.106	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.040	-0.018	13.853	0.194	0.194	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.934	-0.950	14.824	0.878	0.878	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.035	0.014	14.326	0.074	0.074	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.004	0.025	11.066	0.202	0.202	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.087	-0.052	9.480	0.534	0.534	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.000	-0.003	8.385	-0.142	-0.142	0.000	0.000	0.000	0.000
47	A	48	VAL	0	0.073	0.003	10.451	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.005	0.008	12.292	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.011	-0.003	7.824	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.001	-0.001	11.705	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.009	-0.017	15.088	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	HIS	0	-0.024	0.001	15.182	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.106	-0.047	13.696	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	55	TYR	0	0.009	-0.003	18.132	0.012	0.012	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.848	-0.911	20.527	0.098	0.098	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.012	-0.023	22.336	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.783	0.886	23.200	-0.248	-0.248	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.853	-0.941	24.567	0.195	0.195	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.027	0.019	23.974	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.018	-0.005	19.409	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.017	-0.017	23.596	0.014	0.014	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.032	0.015	26.829	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.826	-0.891	24.255	0.171	0.171	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.019	-0.016	24.814	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.015	0.000	26.282	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.049	0.033	28.689	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.024	-0.006	26.284	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.039	-0.015	27.896	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.004	-0.015	30.033	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.018	0.008	31.756	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.819	0.910	29.244	-0.252	-0.252	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.020	0.008	31.860	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.035	0.035	35.219	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.922	0.959	29.140	-0.184	-0.184	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.016	-0.002	33.337	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.009	0.011	36.879	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.827	0.895	38.041	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.040	0.023	38.999	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.003	0.012	39.924	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.006	-0.012	42.499	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.939	-0.971	42.072	0.073	0.073	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.114	-0.063	41.799	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.020	0.006	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.006	-0.021	47.987	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.036	-0.005	51.431	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.020	-0.009	53.778	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.012	0.001	53.276	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.806	0.852	52.936	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.004	0.009	52.502	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.905	0.965	48.890	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.012	-0.004	48.286	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.016	-0.016	48.683	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.028	0.001	45.782	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.038	0.007	43.743	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.005	-0.015	44.252	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.913	-0.969	44.966	0.121	0.121	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.014	0.011	40.383	0.008	0.008	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.070	-0.035	40.238	0.012	0.012	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.033	-0.018	41.220	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.013	-0.009	38.778	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.022	-0.006	36.349	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.912	-0.968	33.930	0.199	0.199	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.030	-0.017	34.309	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.019	0.025	36.673	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.839	-0.904	32.232	0.287	0.287	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.012	0.006	34.526	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.082	-0.027	27.650	0.041	0.041	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.006	-0.026	27.551	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.027	0.044	31.183	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.788	-0.895	31.363	0.282	0.282	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.051	-0.018	29.322	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.055	0.014	31.083	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.022	0.020	34.266	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.066	-0.035	31.482	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.047	-0.044	28.556	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.052	0.011	33.786	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.009	0.006	36.844	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.041	-0.022	33.418	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.012	0.005	35.396	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.021	0.002	37.655	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.097	-0.043	36.356	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.007	0.014	31.521	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.766	-0.869	34.952	0.078	0.078	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.010	-0.014	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.010	-0.011	30.070	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.049	0.020	33.820	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.842	0.905	35.639	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.006	0.013	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.019	0.009	35.362	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.890	-0.931	38.125	0.096	0.096	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.069	-0.035	36.661	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.028	-0.043	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.054	0.013	38.402	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.015	-0.019	41.593	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.825	-0.893	37.797	0.097	0.097	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.009	-0.026	40.758	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.927	0.983	42.458	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.018	-0.002	44.812	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.028	-0.003	42.190	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.040	0.020	45.805	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.042	-0.031	48.367	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.021	-0.006	49.393	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.034	0.019	49.596	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.018	-0.012	51.653	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.835	0.901	52.673	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.013	0.018	53.108	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.020	0.006	55.731	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.040	-0.023	57.586	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.970	-0.966	58.902	0.038	0.038	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.851	-0.941	57.393	0.053	0.053	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.022	0.010	61.765	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.006	0.004	63.836	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	TRP	0	-0.131	-0.090	58.889	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.020	0.008	64.014	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.842	-0.914	63.682	0.039	0.039	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.034	0.021	56.723	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.860	-0.943	57.127	0.054	0.054	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.012	-0.009	54.611	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.817	-0.891	51.429	0.064	0.064	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.006	-0.005	52.626	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.028	-0.015	54.376	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.055	0.020	49.700	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.012	0.010	49.668	0.006	0.006	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.052	-0.013	50.416	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.029	0.018	49.236	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.014	-0.023	46.046	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.007	0.010	46.417	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.045	-0.014	48.102	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.023	0.002	44.902	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.874	-0.927	43.376	0.137	0.137	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.017	-0.005	43.892	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.045	-0.033	46.176	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	TRP	0	-0.014	-0.012	36.005	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.013	-0.019	40.853	0.009	0.009	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.875	-0.941	42.428	0.151	0.151	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.018	0.002	42.464	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.027	-0.026	39.531	0.007	0.007	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.075	-0.029	39.921	0.009	0.009	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.021	-0.023	41.992	0.008	0.008	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.025	0.020	40.376	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.065	-0.025	43.358	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.072	-0.032	46.641	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.071	-0.035	46.133	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.003	-0.009	46.783	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.082	0.021	43.329	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.987	0.994	45.804	-0.118	-0.118	0.000	0.000	0.000	0.000
187	A	188	GLN	0	0.037	0.035	48.980	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.062	0.047	47.732	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.018	0.012	47.240	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.043	-0.017	49.553	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.008	-0.002	51.308	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.043	-0.006	49.444	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.775	-0.867	52.007	0.080	0.080	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.001	0.010	54.436	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	TRP	0	-0.024	-0.016	54.182	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.012	-0.005	53.808	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.822	-0.896	56.686	0.067	0.067	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.000	0.000	59.522	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.031	-0.015	56.851	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.868	-0.927	59.917	0.056	0.056	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.036	0.005	62.497	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.072	-0.052	64.331	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.008	0.003	61.775	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.910	0.952	61.570	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.942	0.970	62.588	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.936	0.966	62.821	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.021	0.026	56.961	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.799	0.894	60.000	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)