FMO DATABASE

FMODB ID: LNJQ9

Calculation Name: 1CNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CNS

Chain ID: A

ChEMBL ID:

UniProt ID: P23951

Base Structure: X-ray

Registration Date: 2023-09-21

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2972218.963917
FMO2-HF: Nuclear repulsion	2879975.064618
FMO2-HF: Total energy	-92243.899299
FMO2-MP2: Total energy	-92510.941451

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-0.439	2.673	2.019	-1.681	-3.45	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / 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	3	SER	0	-0.036	-0.019	3.474	-1.980	-0.355	0.002	-0.661	-0.967	0.001
4	A	4	SER	0	-0.040	-0.017	3.138	0.696	1.851	0.108	-0.392	-0.870	-0.001
5	A	5	ILE	0	-0.032	0.007	3.865	0.553	0.792	0.000	-0.031	-0.209	0.000
6	A	6	VAL	0	-0.039	-0.002	6.340	0.579	0.579	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.070	0.043	8.381	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.905	0.916	10.378	0.095	0.095	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.035	0.014	12.947	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.014	-0.004	12.357	0.090	0.090	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.008	-0.001	12.591	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.807	-0.907	14.494	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.929	0.990	17.495	0.210	0.210	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.034	-0.015	13.163	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.018	0.026	16.416	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.004	0.008	19.867	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.820	0.888	22.628	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.783	0.898	18.130	0.027	0.027	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.011	-0.015	21.229	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.775	-0.863	25.250	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.046	0.011	28.499	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.025	-0.003	31.864	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.021	0.034	22.476	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.048	0.014	28.610	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.063	-0.034	23.838	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.897	0.936	23.792	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.036	-0.015	22.410	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.061	-0.014	20.866	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.015	-0.011	17.846	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.043	0.015	15.690	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.013	-0.021	8.231	0.084	0.084	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.785	-0.892	10.795	0.109	0.109	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.003	0.013	10.926	0.088	0.088	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.020	-0.008	8.919	0.123	0.123	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.028	0.001	5.502	0.170	0.170	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.013	0.002	6.715	0.430	0.430	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.034	-0.024	9.128	0.149	0.149	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.009	-0.009	6.493	0.031	0.031	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.019	-0.003	5.773	0.450	0.450	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.055	-0.022	6.599	-0.172	-0.172	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.029	-0.005	9.387	-0.248	-0.248	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.061	0.019	7.539	0.257	0.257	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.036	0.021	6.818	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.000	0.011	7.796	-0.506	-0.506	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.009	-0.007	6.227	0.813	0.813	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.048	-0.026	2.284	-1.380	-1.457	1.911	-0.581	-1.253	-0.001
47	A	47	THR	0	-0.015	-0.023	4.465	-0.368	-0.286	-0.001	-0.013	-0.068	0.000
48	A	48	GLY	0	0.025	0.008	7.992	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.032	0.013	8.298	-0.331	-0.331	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.077	0.031	7.562	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.864	-0.946	8.602	-0.555	-0.555	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.056	-0.023	10.783	0.102	0.102	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.035	-0.018	4.765	-0.535	-0.447	-0.001	-0.003	-0.083	0.000
54	A	54	LYS	1	0.930	0.951	8.404	0.890	0.890	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.953	0.966	10.438	0.477	0.477	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.748	-0.819	9.881	0.240	0.240	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.011	0.005	8.886	0.113	0.113	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.035	0.013	11.632	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.001	-0.015	14.831	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.009	0.002	13.716	0.042	0.042	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.001	0.000	13.429	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.005	0.015	16.634	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.011	0.014	19.422	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.007	-0.002	17.758	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.026	-0.005	19.765	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.057	-0.054	22.040	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.810	-0.905	23.655	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.078	-0.026	22.690	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.012	0.014	25.309	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.001	-0.009	27.035	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.047	-0.014	29.113	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.030	0.002	30.317	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.007	-0.003	33.147	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.027	-0.020	34.664	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.010	0.018	31.451	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.030	0.002	31.378	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.872	-0.932	27.690	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.019	0.016	28.324	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.017	-0.001	28.959	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.012	-0.001	24.633	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.005	0.006	23.963	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.024	-0.025	24.920	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.050	0.034	22.778	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.058	-0.058	17.097	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.003	-0.006	25.441	0.002	0.002	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.894	0.960	23.981	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.057	-0.023	25.249	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.725	-0.842	28.359	0.049	0.049	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.907	0.949	30.774	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.034	-0.020	33.958	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.066	0.043	34.556	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.004	-0.003	36.505	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.014	-0.003	37.934	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.874	-0.928	36.118	0.061	0.061	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.046	-0.028	33.071	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	CYS	0	0.001	-0.017	34.035	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.003	-0.008	35.468	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.013	0.005	36.470	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.004	-0.009	34.409	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.037	0.016	36.990	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.006	-0.006	31.143	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.012	-0.006	27.403	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.041	0.045	32.639	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.026	0.030	34.333	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.044	0.000	36.129	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.011	-0.007	38.297	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.903	0.981	33.252	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.907	0.941	33.515	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.056	-0.051	29.777	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.057	0.028	30.239	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.030	0.015	27.836	0.009	0.009	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.776	0.863	25.009	-0.106	-0.106	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.028	0.008	21.650	0.013	0.013	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.054	-0.030	17.341	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	117	ILE	0	0.014	-0.001	20.019	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.011	-0.001	21.788	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.008	0.016	22.353	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.075	0.024	24.900	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	HIS	0	-0.003	0.006	28.459	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.004	-0.001	29.224	0.008	0.008	0.000	0.000	0.000	0.000
121	A	123	TYR	0	-0.022	-0.013	29.554	0.011	0.011	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.006	-0.010	25.355	0.013	0.013	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.012	-0.019	25.032	0.021	0.021	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.010	0.000	25.498	0.013	0.013	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.034	-0.017	24.249	0.013	0.013	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.040	0.030	21.077	0.023	0.023	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.021	0.000	20.839	0.031	0.031	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.911	0.957	22.438	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.026	-0.005	18.488	0.009	0.009	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.030	-0.010	16.852	0.046	0.046	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.029	-0.004	18.589	0.019	0.019	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.041	-0.027	21.151	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.823	-0.917	23.431	0.134	0.134	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.032	-0.012	21.940	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.012	0.012	26.519	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.016	0.021	29.990	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.013	-0.019	27.731	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	140	PRO	0	0.031	0.022	27.105	0.012	0.012	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.838	-0.924	26.533	0.100	0.100	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.023	0.020	22.990	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.005	0.005	21.667	0.014	0.014	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.024	-0.010	22.441	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	THR	0	-0.057	-0.035	24.204	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.773	-0.870	18.626	0.242	0.242	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.030	0.006	17.575	0.012	0.012	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.001	-0.012	13.127	0.030	0.030	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.015	-0.014	15.451	0.053	0.053	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.021	0.005	18.031	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.005	-0.001	13.373	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.951	0.981	12.733	-0.506	-0.506	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.038	-0.012	15.200	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.021	0.013	16.578	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.034	-0.015	10.734	0.037	0.037	0.000	0.000	0.000	0.000
154	A	156	TRP	0	0.051	0.030	14.703	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.019	0.021	16.958	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.039	-0.034	13.253	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.054	-0.036	11.256	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.027	-0.021	15.691	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.055	-0.019	19.286	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.026	-0.011	21.956	0.019	0.019	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.027	0.021	25.468	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.013	-0.018	27.855	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.858	0.934	25.107	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	166	PRO	0	0.022	0.018	21.348	0.012	0.012	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.045	0.019	17.244	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.075	0.013	17.580	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	169	HIS	1	0.819	0.904	9.960	-0.249	-0.249	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.052	0.020	14.608	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.031	-0.015	16.841	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.033	-0.009	13.624	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.064	-0.017	11.342	-0.064	-0.064	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.035	-0.012	14.175	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.020	-0.024	13.152	0.052	0.052	0.000	0.000	0.000	0.000
174	A	176	TRP	0	-0.024	-0.003	18.133	0.013	0.013	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.050	0.004	21.184	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.064	-0.009	24.608	0.011	0.011	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.037	0.013	27.578	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.002	-0.018	30.521	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.037	0.016	33.718	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.778	-0.880	28.850	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.954	0.977	30.915	0.024	0.024	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.009	0.010	32.919	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.048	-0.031	33.254	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.050	0.028	33.159	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.760	0.883	28.262	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.004	0.007	27.362	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.022	-0.008	21.991	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.051	0.030	21.482	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.027	0.010	19.616	0.015	0.015	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.028	0.027	21.852	0.015	0.015	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.010	-0.009	23.006	0.013	0.013	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.019	-0.011	18.177	0.014	0.014	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.052	0.031	22.462	0.015	0.015	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.008	-0.029	25.182	0.014	0.014	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.069	-0.031	21.832	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	ILE	0	-0.031	0.000	21.415	0.012	0.012	0.000	0.000	0.000	0.000
197	A	199	ASN	0	0.010	-0.009	25.344	0.009	0.009	0.000	0.000	0.000	0.000
198	A	200	GLY	0	0.064	0.009	28.871	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.089	-0.032	30.486	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.022	0.017	33.053	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.796	-0.863	29.482	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.088	-0.030	28.369	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.016	0.001	32.875	0.003	0.003	0.000	0.000	0.000	0.000
204	A	206	HIS	1	0.802	0.899	35.558	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.027	0.015	36.991	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.023	-0.013	34.860	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.744	-0.859	33.433	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.031	-0.018	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.870	0.935	30.878	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.018	0.017	28.528	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.014	-0.015	28.004	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.816	-0.883	27.858	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.746	0.833	24.358	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.032	-0.024	23.461	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	217	GLY	0	-0.005	0.000	24.115	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.010	-0.004	21.602	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.053	-0.027	16.937	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.935	0.970	19.620	0.081	0.081	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.893	0.959	21.066	0.094	0.094	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.059	-0.058	16.525	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	223	CYS	0	-0.045	-0.011	16.389	-0.055	-0.055	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.830	-0.901	17.198	-0.234	-0.234	0.000	0.000	0.000	0.000
223	A	225	ILE	0	-0.076	-0.028	16.278	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.056	-0.031	11.390	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.009	0.022	14.019	-0.083	-0.083	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.070	-0.023	13.709	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.057	0.026	16.214	0.046	0.046	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.000	-0.036	17.884	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.007	0.012	20.128	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	ASN	0	0.056	0.017	20.930	0.014	0.014	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.056	-0.028	23.658	0.004	0.004	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.042	0.003	22.561	0.006	0.006	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.855	-0.911	25.425	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	237	TYR	0	0.048	0.015	30.076	0.005	0.005	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.004	0.008	33.192	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	GLN	0	-0.003	0.001	27.449	0.007	0.007	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.970	0.994	32.859	0.010	0.010	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.044	0.029	31.966	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	PHE	0	-0.030	-0.022	26.149	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	ALA	0	0.005	0.016	31.486	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:1:SER)