FMO DATABASE

FMODB ID: 4J66N

Calculation Name: 1CQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CQ3

Chain ID: A

ChEMBL ID:

UniProt ID: Q85307

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2564376.69017
FMO2-HF: Nuclear repulsion	2476554.395361
FMO2-HF: Total energy	-87822.294809
FMO2-MP2: Total energy	-88069.854675

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.
-9.6	-4.199	-0.038	-2.723	-2.641	-0.005

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 : -0.050 / q_NPA : -0.031

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	0.003	0.035	3.631	-5.838	-0.855	-0.045	-2.644	-2.294	-0.005
4	A	4	SER	0	0.071	0.010	5.754	-0.345	-0.335	-0.001	-0.001	-0.008	0.000
5	A	5	SER	0	0.033	-0.010	8.596	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.118	-0.058	3.913	-0.399	-0.244	0.001	-0.029	-0.128	0.000
7	A	7	SER	0	-0.030	-0.015	3.564	0.130	0.383	0.007	-0.049	-0.211	0.000
8	A	8	CYS	0	0.000	0.010	5.624	0.242	0.242	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.002	-0.013	7.314	-0.696	-0.696	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.952	-0.975	5.896	-2.852	-2.852	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.943	-0.953	9.497	-0.396	-0.396	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.917	-0.966	12.204	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.077	-0.060	15.581	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.844	0.918	14.206	0.455	0.455	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.048	-0.047	15.135	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.018	0.021	10.079	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.031	0.008	15.191	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.012	-0.005	18.503	0.028	0.028	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.042	0.016	20.058	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.795	-0.838	22.738	0.078	0.078	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.047	0.027	24.708	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.039	-0.016	27.809	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.043	0.013	30.350	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.843	0.918	33.640	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.046	0.027	36.498	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.057	-0.023	39.634	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.910	0.950	41.716	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.015	-0.006	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.871	-0.918	48.855	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.077	-0.043	51.183	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.004	-0.001	46.312	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.030	-0.021	48.713	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.009	-0.013	45.642	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.022	0.000	41.931	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.936	-0.961	40.061	0.056	0.056	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.808	0.909	38.326	-0.051	-0.051	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.011	0.020	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.036	26.041	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.045	-0.028	32.955	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.032	-0.024	33.274	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.028	0.015	28.198	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.040	-0.010	31.108	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.769	-0.853	25.614	0.118	0.118	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.003	0.002	30.061	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.026	0.008	27.859	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.793	-0.867	30.581	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.059	-0.059	31.612	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.926	-0.946	29.465	0.078	0.078	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.956	-0.986	30.852	0.053	0.053	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.955	-0.969	33.863	0.041	0.041	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.098	-0.064	34.702	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.933	-0.947	35.796	0.033	0.033	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.905	-0.954	35.409	0.017	0.017	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.004	0.013	34.015	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.040	-0.014	35.943	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.884	0.921	38.209	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.000	0.010	36.554	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.859	-0.942	31.075	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.005	0.003	29.041	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.012	-0.001	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.047	-0.029	27.013	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.091	-0.080	30.008	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.089	-0.078	25.592	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.018	-0.015	31.491	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.044	-0.041	30.956	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.024	0.006	33.819	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.049	0.008	35.764	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.008	0.005	37.315	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.022	0.009	39.658	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.036	-0.015	38.989	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.040	0.017	38.391	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.065	-0.024	33.940	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.786	-0.870	35.220	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.010	-0.030	31.613	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.049	0.024	32.862	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.032	-0.015	27.993	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.074	0.034	30.037	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.814	0.911	27.792	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.117	-0.028	25.996	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.016	-0.001	20.469	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.863	0.919	19.580	-0.130	-0.130	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.040	0.050	20.740	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.090	-0.063	18.469	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.094	-0.055	20.202	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.075	0.049	22.048	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.050	-0.029	25.783	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.732	-0.894	27.579	0.063	0.063	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.001	-0.001	31.099	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.058	0.034	33.460	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.835	-0.921	37.200	0.055	0.055	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.002	0.027	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.028	-0.015	42.814	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.032	39.217	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.014	0.012	36.141	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.066	-0.036	33.384	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.044	0.018	30.922	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.838	0.888	23.718	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.000	0.016	25.744	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.003	-0.004	20.762	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.058	0.031	18.473	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.070	-0.036	14.360	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.035	0.026	13.863	0.024	0.024	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.021	-0.023	8.666	0.079	0.079	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.024	-0.002	7.701	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.043	-0.037	8.652	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.026	-0.007	10.148	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.915	0.965	11.532	-0.373	-0.373	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.850	-0.897	11.157	0.788	0.788	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.015	0.000	11.808	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.030	0.004	12.433	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.006	0.007	12.759	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.011	0.010	14.702	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.012	-0.036	18.108	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.962	0.983	20.041	0.192	0.192	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.858	-0.909	22.150	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.877	-0.943	21.600	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.015	0.011	21.681	0.018	0.018	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.027	-0.021	23.631	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.064	-0.030	27.060	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	MET	0	0.004	0.019	22.580	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.052	-0.032	24.788	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.883	0.943	27.905	0.067	0.067	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.878	-0.923	29.854	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.825	-0.916	29.732	0.005	0.005	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.039	-0.024	30.860	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.010	0.017	32.753	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.005	-0.019	34.447	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.013	-0.011	37.006	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.010	0.016	37.742	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.883	0.926	40.645	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.066	-0.048	42.467	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.027	-0.002	41.772	0.001	0.001	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.954	-0.988	43.838	0.040	0.040	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.854	-0.928	40.107	0.057	0.057	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.840	-0.908	42.967	0.049	0.049	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.760	0.883	35.749	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.884	-0.933	38.266	0.068	0.068	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.031	-0.039	34.154	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.068	-0.032	31.724	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.007	-0.003	29.237	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.861	0.924	22.536	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.030	-0.019	25.923	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.014	-0.014	20.229	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.025	0.014	19.978	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.001	0.000	20.682	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.027	0.001	16.072	0.004	0.004	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.047	0.031	17.692	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.054	-0.009	17.084	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.090	-0.058	16.108	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.044	0.038	18.566	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.025	-0.007	21.599	0.015	0.015	0.000	0.000	0.000	0.000
152	A	153	HIS	0	0.015	0.016	24.719	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.874	0.939	25.104	0.047	0.047	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.837	0.905	29.774	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.037	-0.018	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.032	-0.016	30.049	0.005	0.005	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.062	-0.046	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.912	-0.973	31.323	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.992	-0.959	33.814	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.005	-0.025	29.453	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.095	-0.060	33.267	0.005	0.005	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.112	0.072	35.260	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.099	-0.064	37.689	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.057	0.026	38.949	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.089	-0.041	40.738	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.032	0.012	41.899	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.787	-0.868	44.234	0.025	0.025	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.022	-0.009	46.787	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.924	0.970	48.969	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	171	CYS	0	-0.037	-0.024	45.222	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.011	0.012	42.847	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.802	0.913	45.269	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.008	-0.030	43.260	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.002	0.006	37.779	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.874	-0.931	37.687	0.021	0.021	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.008	0.006	32.431	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.002	-0.007	30.500	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.024	0.012	28.555	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.758	0.864	24.193	0.022	0.022	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.051	0.014	23.983	0.009	0.009	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.039	0.007	22.342	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.787	-0.882	16.438	-0.247	-0.247	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.047	-0.005	15.450	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	CYS	0	-0.085	-0.029	12.214	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.832	0.901	14.475	0.349	0.349	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.810	-0.883	16.953	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.034	-0.009	19.362	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.006	-0.009	21.771	0.011	0.011	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.891	-0.950	24.346	-0.142	-0.142	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.051	-0.035	20.872	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.782	-0.866	22.125	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.021	0.006	25.803	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.768	0.854	28.074	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.666	-0.799	30.693	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.064	-0.057	33.025	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.010	0.018	35.610	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.888	0.947	38.704	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.022	0.021	41.305	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.039	-0.041	43.972	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.870	-0.953	46.471	0.017	0.017	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.021	-0.007	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.082	-0.032	48.985	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.036	0.013	44.351	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.113	-0.079	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.792	-0.896	39.653	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.933	-0.922	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.062	0.036	36.523	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.025	-0.026	36.082	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.848	-0.911	32.084	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.793	-0.893	32.027	0.015	0.015	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.075	-0.061	27.841	0.005	0.005	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.092	-0.060	29.841	0.006	0.006	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.017	0.028	32.551	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	0.016	0.007	29.423	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.016	-0.024	31.173	0.003	0.003	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.079	0.008	26.035	0.005	0.005	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.043	-0.006	27.208	0.009	0.009	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.784	0.879	28.256	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.053	0.003	26.498	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.016	0.012	27.548	0.009	0.009	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.005	-0.003	24.003	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.006	0.012	26.160	0.012	0.012	0.000	0.000	0.000	0.000

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