FMO DATABASE

FMODB ID: 521QZ

Calculation Name: 3CUC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A4T4

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3758002.759026
FMO2-HF: Nuclear repulsion	3652557.628622
FMO2-HF: Total energy	-105445.130404
FMO2-MP2: Total energy	-105755.206402

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-10.553	-6.339	0.315	-1.745	-2.785	0.009

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.013

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	6	ILE	0	0.068	0.033	3.296	-1.945	-0.010	0.041	-0.845	-1.131	0.003
4	A	7	LYS	1	0.988	0.999	3.162	-8.081	-6.133	0.275	-0.767	-1.456	0.006
5	A	8	GLN	0	0.004	0.007	4.183	-1.188	-0.857	-0.001	-0.133	-0.198	0.000
6	A	9	LEU	0	0.016	0.008	5.960	0.016	0.016	0.000	0.000	0.000	0.000
7	A	10	TYR	0	0.045	0.020	8.018	-0.223	-0.223	0.000	0.000	0.000	0.000
8	A	11	SER	0	0.009	0.008	8.439	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.844	0.928	10.042	-0.319	-0.319	0.000	0.000	0.000	0.000
10	A	13	TRP	0	0.040	0.005	12.038	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.893	0.952	13.141	-0.702	-0.702	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.035	-0.022	13.439	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.054	-0.041	16.015	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	17	GLN	0	-0.059	0.004	17.570	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.001	0.000	20.450	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.004	-0.011	19.742	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.862	0.934	23.464	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.025	0.016	26.708	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.829	-0.929	29.086	0.131	0.131	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.783	-0.882	24.254	0.148	0.148	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.007	-0.002	23.561	0.021	0.021	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.858	0.927	25.488	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.814	0.884	24.880	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	27	TRP	0	0.010	-0.002	18.909	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.038	-0.034	24.016	0.016	0.016	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.818	-0.904	25.914	0.159	0.159	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.827	0.902	22.879	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.006	0.001	20.794	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.893	0.938	24.141	-0.163	-0.163	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.019	-0.009	27.497	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.800	-0.885	22.530	0.259	0.259	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.036	0.017	23.091	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.002	0.006	25.110	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.013	-0.002	28.028	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.011	0.015	24.756	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	39	SER	0	-0.003	0.007	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.042	-0.006	27.281	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.033	-0.008	29.649	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.020	-0.005	24.363	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.831	-0.894	28.911	0.192	0.192	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.011	0.018	31.973	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.060	-0.033	33.948	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.018	-0.028	34.811	0.002	0.002	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.021	0.008	35.723	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.023	-0.016	35.069	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	TYR	0	0.054	0.028	28.057	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	GLY	0	0.003	-0.004	33.093	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	GLN	0	0.002	0.012	36.043	0.004	0.004	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.033	-0.001	32.167	0.002	0.002	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.851	0.919	30.343	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.009	-0.001	34.702	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.031	0.027	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	LEU	0	-0.029	-0.020	31.620	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.078	-0.017	33.023	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.021	-0.008	36.360	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.001	0.021	39.578	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.970	-0.983	41.181	0.076	0.076	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.024	-0.013	41.616	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	SER	0	0.002	-0.018	41.502	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.009	0.006	43.056	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.004	0.004	43.926	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.032	0.023	41.823	0.004	0.004	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.004	-0.030	42.653	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	LEU	0	0.052	0.011	42.936	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.928	0.953	39.729	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.804	-0.853	38.837	0.110	0.110	0.000	0.000	0.000	0.000
67	A	70	TYR	0	0.058	0.020	38.041	0.006	0.006	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.795	-0.885	38.848	0.110	0.110	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.724	-0.835	36.389	0.132	0.132	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.068	-0.001	32.564	0.016	0.016	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.783	0.868	34.229	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.018	0.012	35.905	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	HIS	0	0.027	0.006	27.616	0.013	0.013	0.000	0.000	0.000	0.000
74	A	77	ASN	0	0.006	0.004	31.252	0.021	0.021	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.012	-0.004	32.185	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.076	0.025	31.806	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.039	-0.018	25.791	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.823	-0.907	28.522	0.227	0.227	0.000	0.000	0.000	0.000
79	A	82	MET	0	-0.034	0.003	30.906	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.000	0.004	24.572	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.794	0.879	25.704	-0.217	-0.217	0.000	0.000	0.000	0.000
82	A	85	GLN	0	-0.016	-0.015	27.271	0.005	0.005	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.808	-0.898	28.687	0.209	0.209	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.018	0.003	23.931	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.022	-0.019	25.451	0.020	0.020	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.819	-0.883	26.936	0.202	0.202	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.882	0.919	23.852	-0.294	-0.294	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.931	-0.953	26.937	0.200	0.200	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.768	0.880	29.907	-0.205	-0.205	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.042	0.037	29.162	0.021	0.021	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.002	0.002	26.193	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.060	0.022	29.458	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.724	-0.829	32.661	0.159	0.159	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.002	-0.003	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	98	PHE	0	0.006	0.014	29.056	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	ILE	0	0.016	0.002	29.487	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.819	0.908	32.517	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.798	-0.889	36.185	0.126	0.126	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.045	0.001	29.308	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.003	-0.006	33.953	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.862	0.908	35.221	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.054	-0.019	35.566	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	106	ILE	0	-0.080	-0.054	31.713	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.080	-0.027	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.016	-0.007	38.353	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.036	-0.011	41.145	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.877	-0.935	43.433	0.101	0.101	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.014	-0.009	39.844	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	TRP	0	0.013	0.006	45.717	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.804	0.889	44.472	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	129	VAL	0	-0.018	-0.006	40.300	0.001	0.001	0.000	0.000	0.000	0.000
112	A	130	GLY	0	0.015	0.007	38.234	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	131	GLU	-1	-0.903	-0.945	39.316	0.117	0.117	0.000	0.000	0.000	0.000
114	A	132	TYR	0	-0.077	-0.090	35.647	0.004	0.004	0.000	0.000	0.000	0.000
115	A	133	LYN	0	-0.049	-0.006	36.376	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	134	SER	0	-0.020	-0.018	40.483	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	135	ARG	1	0.797	0.875	40.313	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	136	PRO	0	0.025	0.005	40.087	0.005	0.005	0.000	0.000	0.000	0.000
119	A	137	ASN	0	0.013	-0.012	35.665	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	138	SER	0	0.005	0.009	36.224	0.007	0.007	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.018	0.002	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.009	-0.003	36.432	0.002	0.002	0.000	0.000	0.000	0.000
123	A	141	THR	0	-0.033	-0.012	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.017	-0.005	35.471	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	143	THR	0	0.008	-0.004	35.369	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	144	GLY	0	-0.040	-0.018	37.577	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.914	-0.943	31.938	0.092	0.092	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.010	-0.008	35.363	0.006	0.006	0.000	0.000	0.000	0.000
129	A	147	PHE	0	0.007	0.016	28.446	0.001	0.001	0.000	0.000	0.000	0.000
130	A	148	SER	0	-0.023	-0.021	33.897	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.020	0.000	30.206	0.010	0.010	0.000	0.000	0.000	0.000
132	A	150	ALA	0	-0.006	-0.005	34.168	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.031	-0.036	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.017	-0.004	39.200	0.006	0.006	0.000	0.000	0.000	0.000
135	A	153	GLU	-1	-0.899	-0.957	41.322	0.094	0.094	0.000	0.000	0.000	0.000
136	A	154	GLU	-1	-0.821	-0.878	36.590	0.117	0.117	0.000	0.000	0.000	0.000
137	A	155	THR	0	-0.025	-0.025	35.858	0.010	0.010	0.000	0.000	0.000	0.000
138	A	156	PRO	0	-0.003	-0.005	35.962	0.009	0.009	0.000	0.000	0.000	0.000
139	A	157	ALA	0	0.036	0.027	36.771	0.006	0.006	0.000	0.000	0.000	0.000
140	A	158	PHE	0	0.017	0.003	32.795	0.008	0.008	0.000	0.000	0.000	0.000
141	A	159	MET	0	-0.003	0.011	31.089	0.019	0.019	0.000	0.000	0.000	0.000
142	A	160	THR	0	-0.023	-0.031	32.413	0.009	0.009	0.000	0.000	0.000	0.000
143	A	161	SER	0	-0.030	-0.027	31.861	0.007	0.007	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.035	-0.005	26.246	0.015	0.015	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.037	-0.027	27.841	0.023	0.023	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.885	-0.936	28.988	0.188	0.188	0.000	0.000	0.000	0.000
147	A	165	TRP	0	-0.066	-0.042	21.586	0.010	0.010	0.000	0.000	0.000	0.000
148	A	166	TYR	0	0.027	-0.006	21.834	0.015	0.015	0.000	0.000	0.000	0.000
149	A	167	ASN	0	-0.001	-0.022	24.408	0.037	0.037	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.042	0.038	26.103	0.008	0.008	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.876	-0.938	20.943	0.361	0.361	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.059	-0.030	21.654	0.030	0.030	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.932	-0.960	22.782	0.258	0.258	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.760	0.875	21.671	-0.315	-0.315	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.004	0.005	19.508	0.004	0.004	0.000	0.000	0.000	0.000
156	A	174	ILE	0	-0.050	-0.026	17.267	0.042	0.042	0.000	0.000	0.000	0.000
157	A	175	LEU	0	-0.010	0.010	15.111	0.068	0.068	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.063	-0.073	10.130	0.066	0.066	0.000	0.000	0.000	0.000
159	A	177	PRO	0	0.016	-0.011	13.544	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.018	-0.008	10.363	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.806	-0.868	11.829	0.988	0.988	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.025	0.024	14.270	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.007	-0.002	16.429	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	182	ALA	0	-0.012	-0.010	15.350	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	183	LEU	0	0.020	0.000	17.442	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.006	0.009	19.763	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	185	HIS	0	0.019	0.012	20.571	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	186	TYR	0	-0.075	-0.072	20.936	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.890	0.951	22.839	-0.293	-0.293	0.000	0.000	0.000	0.000
170	A	188	TYR	0	-0.025	-0.027	25.347	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	189	ILE	0	-0.060	-0.038	24.881	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	190	ARG	1	0.760	0.859	26.830	-0.188	-0.188	0.000	0.000	0.000	0.000
173	A	191	ILE	0	0.000	0.005	28.987	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	192	HIS	0	-0.057	-0.025	30.687	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	193	PRO	0	0.051	0.026	31.785	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	194	PHE	0	0.010	0.011	33.103	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.700	-0.821	36.414	0.100	0.100	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.781	-0.885	35.692	0.140	0.140	0.000	0.000	0.000	0.000
179	A	197	GLY	0	-0.009	-0.009	33.398	0.003	0.003	0.000	0.000	0.000	0.000
180	A	198	ASN	0	-0.002	0.004	30.684	0.020	0.020	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.082	0.042	27.555	0.016	0.016	0.000	0.000	0.000	0.000
182	A	200	ARG	1	0.783	0.869	26.695	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.012	0.011	27.375	0.018	0.018	0.000	0.000	0.000	0.000
184	A	202	ALA	0	0.033	0.024	24.584	0.019	0.019	0.000	0.000	0.000	0.000
185	A	203	ARG	1	0.775	0.846	22.582	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	204	LEU	0	-0.032	-0.016	22.869	0.030	0.030	0.000	0.000	0.000	0.000
187	A	205	LEU	0	0.027	0.008	24.239	0.019	0.019	0.000	0.000	0.000	0.000
188	A	206	VAL	0	-0.013	-0.003	17.834	0.029	0.029	0.000	0.000	0.000	0.000
189	A	207	ASN	0	0.013	-0.008	19.634	0.091	0.091	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.007	0.015	21.145	0.013	0.013	0.000	0.000	0.000	0.000
191	A	209	VAL	0	0.016	0.018	18.199	0.007	0.007	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.042	-0.025	14.686	0.045	0.045	0.000	0.000	0.000	0.000
193	A	211	HIS	0	-0.029	-0.029	18.050	0.042	0.042	0.000	0.000	0.000	0.000
194	A	212	ARG	1	0.824	0.922	20.894	-0.316	-0.316	0.000	0.000	0.000	0.000
195	A	213	TYR	0	0.003	0.001	17.389	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	214	GLY	0	-0.038	-0.014	17.270	0.055	0.055	0.000	0.000	0.000	0.000
197	A	215	TYR	0	0.006	-0.004	10.849	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	216	PRO	0	-0.054	-0.011	14.282	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	217	MET	0	0.029	0.029	16.323	0.056	0.056	0.000	0.000	0.000	0.000
200	A	218	ILE	0	-0.008	0.007	14.739	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	VAL	0	-0.027	-0.015	18.074	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	220	ILE	0	0.019	0.022	18.907	0.017	0.017	0.000	0.000	0.000	0.000
203	A	221	HIS	0	-0.066	-0.052	20.075	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	222	SER	0	0.017	-0.013	22.506	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	223	GLU	-1	-0.872	-0.932	24.435	0.190	0.190	0.000	0.000	0.000	0.000
206	A	224	ASP	-1	-0.817	-0.874	19.695	0.279	0.279	0.000	0.000	0.000	0.000
207	A	225	LYS	1	0.889	0.940	22.792	-0.159	-0.159	0.000	0.000	0.000	0.000
208	A	226	SER	0	-0.002	-0.004	25.090	0.009	0.009	0.000	0.000	0.000	0.000
209	A	227	ASN	0	-0.041	-0.023	17.905	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.019	-0.012	20.474	0.000	0.000	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.025	0.004	21.510	0.008	0.008	0.000	0.000	0.000	0.000
212	A	230	ASN	0	0.001	0.013	22.699	0.002	0.002	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.014	0.008	16.657	0.001	0.001	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.018	-0.004	20.269	0.010	0.010	0.000	0.000	0.000	0.000
215	A	233	HIS	0	0.024	0.006	22.463	0.003	0.003	0.000	0.000	0.000	0.000
216	A	234	GLN	0	-0.067	-0.043	19.226	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	235	CYS	0	-0.079	-0.025	19.662	0.008	0.008	0.000	0.000	0.000	0.000
218	A	236	ASP	-1	-0.788	-0.865	22.011	0.190	0.190	0.000	0.000	0.000	0.000
219	A	237	VAL	0	-0.062	-0.024	25.335	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	238	GLU	-1	-0.976	-0.979	21.165	0.115	0.115	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.026	-0.015	23.888	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	240	GLY	0	0.026	0.034	25.368	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.012	0.001	28.912	0.010	0.010	0.000	0.000	0.000	0.000
224	A	242	THR	0	-0.078	-0.054	31.639	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.046	0.025	31.842	0.011	0.011	0.000	0.000	0.000	0.000
226	A	244	SER	0	0.027	0.007	31.582	0.012	0.012	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.814	-0.874	29.337	0.131	0.131	0.000	0.000	0.000	0.000
228	A	246	GLY	0	0.028	0.008	27.079	0.014	0.014	0.000	0.000	0.000	0.000
229	A	247	ALA	0	-0.027	-0.019	26.641	0.022	0.022	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.096	-0.064	27.421	0.016	0.016	0.000	0.000	0.000	0.000
231	A	249	ALA	0	0.038	0.047	23.341	0.005	0.005	0.000	0.000	0.000	0.000
232	A	250	THR	0	-0.046	-0.069	20.854	0.032	0.032	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.013	-0.008	14.014	0.010	0.010	0.000	0.000	0.000	0.000
234	A	252	ASN	0	-0.058	-0.038	16.565	0.063	0.063	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.718	-0.814	17.639	0.228	0.228	0.000	0.000	0.000	0.000
236	A	254	ILE	0	0.009	0.011	17.013	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	255	LEU	0	0.010	0.014	11.836	0.058	0.058	0.000	0.000	0.000	0.000
238	A	256	PRO	0	0.033	0.001	13.473	0.105	0.105	0.000	0.000	0.000	0.000
239	A	257	PHE	0	0.049	0.012	14.678	0.061	0.061	0.000	0.000	0.000	0.000
240	A	258	VAL	0	0.024	0.019	10.950	0.073	0.073	0.000	0.000	0.000	0.000
241	A	259	ASN	0	-0.014	0.000	9.908	0.340	0.340	0.000	0.000	0.000	0.000
242	A	260	TYR	0	-0.033	-0.025	10.984	0.125	0.125	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.044	0.033	13.559	0.028	0.028	0.000	0.000	0.000	0.000
244	A	262	SER	0	-0.033	-0.034	7.979	0.187	0.187	0.000	0.000	0.000	0.000
245	A	263	SER	0	-0.091	-0.058	9.666	0.112	0.112	0.000	0.000	0.000	0.000
246	A	264	CYS	0	0.007	0.001	11.060	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.005	0.001	10.114	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	266	ILE	0	0.003	-0.007	6.485	0.007	0.007	0.000	0.000	0.000	0.000
249	A	267	ARG	1	0.877	0.948	10.460	-0.491	-0.491	0.000	0.000	0.000	0.000
250	A	268	SER	0	-0.009	-0.040	14.221	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	269	LEU	0	-0.028	-0.010	9.657	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.033	-0.021	12.325	-0.121	-0.121	0.000	0.000	0.000	0.000
253	A	271	LEU	0	-0.018	-0.015	14.247	-0.083	-0.083	0.000	0.000	0.000	0.000
254	A	272	ALA	0	0.035	0.032	16.705	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.022	-0.017	12.316	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	274	LYS	1	0.809	0.901	16.680	-0.181	-0.181	0.000	0.000	0.000	0.000
257	A	275	ALA	0	0.023	-0.001	19.049	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	276	ALA	0	0.022	0.014	19.094	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	277	LYS	1	0.854	0.924	17.013	-0.112	-0.112	0.000	0.000	0.000	0.000
260	A	278	GLY	0	0.014	0.023	21.638	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.866	-0.901	19.929	0.076	0.076	0.000	0.000	0.000	0.000
262	A	280	SER	0	0.004	0.003	23.775	0.022	0.022	0.000	0.000	0.000	0.000
263	A	281	ILE	0	-0.002	-0.012	21.581	0.004	0.004	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.837	-0.884	23.750	0.174	0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)