FMO DATABASE

FMODB ID: YYRZ2

Calculation Name: 3CUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q96H20

Base Structure: X-ray

Registration Date: 2023-03-14

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2401185.876764
FMO2-HF: Nuclear repulsion	2315007.362035
FMO2-HF: Total energy	-86178.514729
FMO2-MP2: Total energy	-86430.490491

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:34:ALA)

Summations of interaction energy for fragment #1(A:34: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.
-1.068	1.271	1.128	-1.363	-2.105	-0.002

Interaction energy analysis for fragmet #1(A:34:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	36	MET	0	0.046	0.024	3.647	-2.227	-0.578	-0.002	-0.763	-0.884	0.001
4	A	37	SER	0	0.019	0.002	2.239	-0.465	0.017	1.131	-0.576	-1.037	-0.003
5	A	38	LYS	1	0.963	0.989	4.110	1.203	1.411	-0.001	-0.024	-0.184	0.000
6	A	39	GLN	0	0.043	-0.019	5.468	0.310	0.310	0.000	0.000	0.000	0.000
7	A	40	LEU	0	-0.008	0.018	6.985	0.145	0.145	0.000	0.000	0.000	0.000
8	A	41	ASP	-1	-0.833	-0.923	7.692	-0.501	-0.501	0.000	0.000	0.000	0.000
9	A	42	MET	0	-0.078	-0.016	9.546	0.036	0.036	0.000	0.000	0.000	0.000
10	A	43	PHE	0	0.028	0.019	11.710	0.053	0.053	0.000	0.000	0.000	0.000
11	A	44	LYS	1	0.861	0.933	10.988	0.388	0.388	0.000	0.000	0.000	0.000
12	A	45	THR	0	0.054	0.023	14.246	0.032	0.032	0.000	0.000	0.000	0.000
13	A	46	ASN	0	-0.045	-0.017	15.996	0.022	0.022	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.008	0.008	17.680	0.022	0.022	0.000	0.000	0.000	0.000
15	A	48	GLU	-1	-0.880	-0.949	16.652	-0.187	-0.187	0.000	0.000	0.000	0.000
16	A	49	GLU	-1	-0.942	-0.949	20.572	-0.114	-0.114	0.000	0.000	0.000	0.000
17	A	50	PHE	0	-0.008	0.002	22.198	0.014	0.014	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.035	0.008	23.233	0.011	0.011	0.000	0.000	0.000	0.000
19	A	52	SER	0	-0.108	-0.064	24.736	0.009	0.009	0.000	0.000	0.000	0.000
20	A	53	LYS	1	0.937	0.964	26.667	0.075	0.075	0.000	0.000	0.000	0.000
21	A	54	HIS	0	-0.042	-0.028	27.085	0.009	0.009	0.000	0.000	0.000	0.000
22	A	55	LYS	1	0.931	0.976	28.793	0.062	0.062	0.000	0.000	0.000	0.000
23	A	56	GLN	0	-0.039	-0.036	29.735	0.001	0.001	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.824	-0.908	32.367	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	58	ILE	0	0.028	0.020	28.040	0.004	0.004	0.000	0.000	0.000	0.000
26	A	59	ARG	1	0.889	0.935	28.473	0.050	0.050	0.000	0.000	0.000	0.000
27	A	60	LYS	1	0.937	0.992	34.430	0.030	0.030	0.000	0.000	0.000	0.000
28	A	61	ASN	0	-0.030	-0.029	36.208	0.004	0.004	0.000	0.000	0.000	0.000
29	A	62	PRO	0	0.097	0.042	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	63	GLU	-1	-0.889	-0.949	36.679	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	64	PHE	0	-0.039	-0.012	30.204	0.000	0.000	0.000	0.000	0.000	0.000
32	A	65	ARG	1	0.784	0.880	32.001	0.016	0.016	0.000	0.000	0.000	0.000
33	A	66	VAL	0	0.035	0.026	31.605	0.000	0.000	0.000	0.000	0.000	0.000
34	A	67	GLN	0	-0.019	0.007	32.223	0.003	0.003	0.000	0.000	0.000	0.000
35	A	68	PHE	0	0.008	-0.005	24.039	0.002	0.002	0.000	0.000	0.000	0.000
36	A	69	GLN	0	0.013	0.008	27.502	0.005	0.005	0.000	0.000	0.000	0.000
37	A	70	ASP	-1	-0.822	-0.919	28.131	0.013	0.013	0.000	0.000	0.000	0.000
38	A	71	MET	0	-0.053	-0.022	26.941	0.003	0.003	0.000	0.000	0.000	0.000
39	A	72	CYS	0	-0.062	-0.028	24.085	0.002	0.002	0.000	0.000	0.000	0.000
40	A	73	ALA	0	0.025	0.001	23.899	0.008	0.008	0.000	0.000	0.000	0.000
41	A	74	THR	0	-0.051	-0.012	26.189	0.008	0.008	0.000	0.000	0.000	0.000
42	A	75	ILE	0	-0.068	-0.029	20.021	0.007	0.007	0.000	0.000	0.000	0.000
43	A	76	GLY	0	0.007	0.021	21.182	0.013	0.013	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.081	-0.041	18.328	0.010	0.010	0.000	0.000	0.000	0.000
45	A	78	ASP	-1	-0.739	-0.869	20.994	0.026	0.026	0.000	0.000	0.000	0.000
46	A	79	PRO	0	-0.051	-0.029	22.005	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	80	LEU	0	0.028	0.005	23.432	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	81	ALA	0	-0.028	0.029	21.599	0.001	0.001	0.000	0.000	0.000	0.000
49	A	82	SER	0	-0.024	-0.026	20.146	0.000	0.000	0.000	0.000	0.000	0.000
50	A	83	GLY	0	0.092	0.048	22.286	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	84	LYS	1	0.939	0.973	14.156	0.024	0.024	0.000	0.000	0.000	0.000
52	A	85	GLY	0	0.005	0.007	17.249	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	86	PHE	0	0.037	0.006	11.795	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	87	TRP	0	0.048	0.014	18.031	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	88	SER	0	0.049	0.025	21.263	0.000	0.000	0.000	0.000	0.000	0.000
56	A	89	GLU	-1	-0.946	-0.959	17.549	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	90	MET	0	-0.020	-0.014	17.297	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.031	-0.017	22.369	0.003	0.003	0.000	0.000	0.000	0.000
59	A	92	GLY	0	-0.021	-0.001	25.040	0.004	0.004	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.041	-0.028	25.477	0.004	0.004	0.000	0.000	0.000	0.000
61	A	94	GLY	0	0.058	0.026	26.420	0.006	0.006	0.000	0.000	0.000	0.000
62	A	95	ASP	-1	-0.911	-0.963	27.193	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	96	PHE	0	-0.055	-0.008	29.693	0.001	0.001	0.000	0.000	0.000	0.000
64	A	97	TYR	0	-0.031	-0.048	30.054	0.003	0.003	0.000	0.000	0.000	0.000
65	A	98	TYR	0	-0.085	-0.069	25.238	0.001	0.001	0.000	0.000	0.000	0.000
66	A	99	GLU	-1	-0.864	-0.915	31.565	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	100	LEU	0	0.037	0.022	34.541	0.002	0.002	0.000	0.000	0.000	0.000
68	A	101	GLY	0	-0.017	-0.016	34.977	0.002	0.002	0.000	0.000	0.000	0.000
69	A	102	VAL	0	0.007	0.013	35.284	0.002	0.002	0.000	0.000	0.000	0.000
70	A	103	GLN	0	0.103	0.066	37.816	0.001	0.001	0.000	0.000	0.000	0.000
71	A	104	ILE	0	-0.033	-0.019	38.094	0.001	0.001	0.000	0.000	0.000	0.000
72	A	105	ILE	0	-0.054	-0.024	37.133	0.002	0.002	0.000	0.000	0.000	0.000
73	A	106	GLU	-1	-0.864	-0.948	41.286	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	VAL	0	-0.024	-0.010	43.894	0.000	0.000	0.000	0.000	0.000	0.000
75	A	108	CYS	0	-0.053	-0.028	43.768	0.001	0.001	0.000	0.000	0.000	0.000
76	A	109	LEU	0	-0.035	-0.014	43.702	0.001	0.001	0.000	0.000	0.000	0.000
77	A	110	ALA	0	0.036	0.024	47.385	0.000	0.000	0.000	0.000	0.000	0.000
78	A	111	LEU	0	-0.018	-0.027	49.237	0.000	0.000	0.000	0.000	0.000	0.000
79	A	112	LYS	1	0.957	0.987	47.899	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	113	HIS	0	-0.043	-0.019	50.936	0.000	0.000	0.000	0.000	0.000	0.000
81	A	114	ARG	1	0.901	0.964	54.537	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	115	ASN	0	0.040	-0.007	50.714	0.001	0.001	0.000	0.000	0.000	0.000
83	A	116	GLY	0	0.062	0.048	52.989	0.001	0.001	0.000	0.000	0.000	0.000
84	A	117	GLY	0	-0.022	-0.009	48.791	0.001	0.001	0.000	0.000	0.000	0.000
85	A	118	LEU	0	-0.009	-0.007	47.784	0.001	0.001	0.000	0.000	0.000	0.000
86	A	119	ILE	0	-0.019	0.010	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	120	THR	0	0.067	0.030	48.053	0.001	0.001	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.009	-0.018	42.720	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	122	GLU	-1	-0.962	-0.985	46.455	0.001	0.001	0.000	0.000	0.000	0.000
90	A	123	GLU	-1	-0.862	-0.933	48.992	0.002	0.002	0.000	0.000	0.000	0.000
91	A	124	LEU	0	0.032	0.005	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	125	HIS	0	-0.051	-0.041	43.784	0.000	0.000	0.000	0.000	0.000	0.000
93	A	126	GLN	0	0.003	-0.007	45.975	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	127	GLN	0	-0.015	-0.023	48.235	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	128	VAL	0	0.028	0.016	41.566	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	129	LEU	0	-0.048	-0.019	43.569	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	130	LYS	1	0.807	0.912	45.922	0.002	0.002	0.000	0.000	0.000	0.000
98	A	131	GLY	0	0.027	0.017	46.462	0.000	0.000	0.000	0.000	0.000	0.000
99	A	132	ARG	1	0.780	0.887	36.352	0.013	0.013	0.000	0.000	0.000	0.000
100	A	133	GLY	0	-0.008	0.013	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	134	LYS	1	0.894	0.915	45.428	0.022	0.022	0.000	0.000	0.000	0.000
102	A	135	PHE	0	-0.076	-0.026	39.971	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	136	ALA	0	0.079	0.059	43.012	0.001	0.001	0.000	0.000	0.000	0.000
104	A	137	GLN	0	-0.021	-0.029	43.711	0.000	0.000	0.000	0.000	0.000	0.000
105	A	138	ASP	-1	-0.861	-0.930	38.659	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	139	VAL	0	0.023	0.031	38.560	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	140	SER	0	0.000	-0.023	38.754	0.001	0.001	0.000	0.000	0.000	0.000
108	A	141	GLN	0	0.096	0.018	40.488	0.000	0.000	0.000	0.000	0.000	0.000
109	A	142	ASP	-1	-0.824	-0.901	36.212	0.005	0.005	0.000	0.000	0.000	0.000
110	A	143	ASP	-1	-0.768	-0.834	35.641	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	144	LEU	0	0.045	0.025	36.430	0.001	0.001	0.000	0.000	0.000	0.000
112	A	145	ILE	0	0.002	0.003	37.027	0.002	0.002	0.000	0.000	0.000	0.000
113	A	146	ARG	1	0.753	0.850	31.459	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	147	ALA	0	0.028	0.017	33.399	0.003	0.003	0.000	0.000	0.000	0.000
115	A	148	ILE	0	0.004	0.008	34.359	0.003	0.003	0.000	0.000	0.000	0.000
116	A	149	LYS	1	0.925	0.952	32.934	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	150	LYS	1	0.848	0.899	26.527	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	151	LEU	0	0.020	0.027	31.584	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	LYS	1	0.870	0.934	33.959	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	153	ALA	0	-0.024	0.001	29.548	0.004	0.004	0.000	0.000	0.000	0.000
121	A	154	LEU	0	-0.075	-0.034	31.562	0.003	0.003	0.000	0.000	0.000	0.000
122	A	155	GLY	0	0.004	0.010	33.704	0.000	0.000	0.000	0.000	0.000	0.000
123	A	156	THR	0	-0.053	-0.044	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	157	GLY	0	0.069	0.028	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	158	PHE	0	0.041	0.027	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	159	GLY	0	-0.070	-0.032	39.627	0.004	0.004	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.022	0.003	37.920	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	161	ILE	0	0.007	0.006	42.141	0.002	0.002	0.000	0.000	0.000	0.000
129	A	162	PRO	0	0.006	0.007	43.714	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	163	VAL	0	0.033	0.021	46.302	0.001	0.001	0.000	0.000	0.000	0.000
131	A	164	GLY	0	0.069	0.029	49.440	0.000	0.000	0.000	0.000	0.000	0.000
132	A	165	GLY	0	-0.040	-0.001	49.610	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	THR	0	-0.033	-0.021	47.380	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	TYR	0	-0.013	-0.009	42.538	0.002	0.002	0.000	0.000	0.000	0.000
135	A	168	LEU	0	0.011	0.004	46.177	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	169	ILE	0	-0.042	-0.027	42.511	0.002	0.002	0.000	0.000	0.000	0.000
137	A	170	GLN	0	0.026	0.022	44.174	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	171	SER	0	-0.017	-0.021	43.075	0.001	0.001	0.000	0.000	0.000	0.000
139	A	172	VAL	0	0.012	0.009	43.988	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	PRO	0	-0.043	-0.031	43.022	0.001	0.001	0.000	0.000	0.000	0.000
141	A	174	ALA	0	0.051	0.035	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	GLU	-1	-0.956	-0.982	45.686	0.028	0.028	0.000	0.000	0.000	0.000
143	A	176	LEU	0	-0.018	-0.019	43.402	0.000	0.000	0.000	0.000	0.000	0.000
144	A	177	ASN	0	0.046	0.028	46.683	0.001	0.001	0.000	0.000	0.000	0.000
145	A	178	MET	0	0.067	0.035	48.451	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	ASP	-1	-0.823	-0.886	49.772	0.022	0.022	0.000	0.000	0.000	0.000
147	A	180	HIS	0	0.007	-0.009	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	181	THR	0	-0.001	0.006	47.720	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	182	VAL	0	0.006	-0.008	50.373	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	183	VAL	0	0.007	0.015	53.090	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	LEU	0	0.015	0.021	50.081	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	185	GLN	0	-0.075	-0.055	48.848	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	LEU	0	-0.036	-0.015	53.402	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	187	ALA	0	-0.008	-0.007	56.159	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.918	-0.971	52.830	0.009	0.009	0.000	0.000	0.000	0.000
156	A	189	LYS	1	0.866	0.943	55.959	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	190	ASN	0	-0.042	-0.027	58.729	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	GLY	0	0.017	0.020	58.631	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	192	TYR	0	-0.022	-0.016	59.695	0.000	0.000	0.000	0.000	0.000	0.000
160	A	193	VAL	0	0.023	0.018	59.770	0.000	0.000	0.000	0.000	0.000	0.000
161	A	194	THR	0	0.009	-0.003	62.225	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	195	VAL	0	0.061	0.032	64.831	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	SER	0	-0.047	-0.062	65.876	0.001	0.001	0.000	0.000	0.000	0.000
164	A	197	GLU	-1	-0.893	-0.956	63.075	0.011	0.011	0.000	0.000	0.000	0.000
165	A	198	ILE	0	-0.001	0.000	60.033	0.001	0.001	0.000	0.000	0.000	0.000
166	A	199	LYN	0	0.004	0.028	62.439	0.001	0.001	0.000	0.000	0.000	0.000
167	A	200	ALA	0	-0.004	0.010	64.644	0.000	0.000	0.000	0.000	0.000	0.000
168	A	201	SER	0	-0.018	-0.017	61.138	0.000	0.000	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.024	-0.013	56.970	0.000	0.000	0.000	0.000	0.000	0.000
170	A	203	LYS	1	0.810	0.908	60.281	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	204	TRP	0	-0.027	-0.008	55.758	0.001	0.001	0.000	0.000	0.000	0.000
172	A	205	GLU	-1	-0.877	-0.945	62.544	0.016	0.016	0.000	0.000	0.000	0.000
173	A	206	THR	0	0.009	-0.041	63.924	0.000	0.000	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.841	-0.904	63.839	0.016	0.016	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.850	0.894	55.568	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.003	0.002	60.220	0.000	0.000	0.000	0.000	0.000	0.000
177	A	210	ARG	1	0.805	0.888	61.449	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	211	GLN	0	-0.005	-0.002	59.236	0.000	0.000	0.000	0.000	0.000	0.000
179	A	212	VAL	0	-0.004	0.007	55.769	0.000	0.000	0.000	0.000	0.000	0.000
180	A	213	LEU	0	-0.029	-0.014	57.954	0.000	0.000	0.000	0.000	0.000	0.000
181	A	214	GLU	-1	-0.868	-0.936	60.028	0.015	0.015	0.000	0.000	0.000	0.000
182	A	215	HIS	0	-0.021	0.003	52.167	0.000	0.000	0.000	0.000	0.000	0.000
183	A	216	LEU	0	0.044	0.026	54.705	0.000	0.000	0.000	0.000	0.000	0.000
184	A	217	LEU	0	-0.050	-0.028	57.059	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LYS	1	0.777	0.882	55.431	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	219	GLU	-1	-0.864	-0.938	52.397	0.018	0.018	0.000	0.000	0.000	0.000
187	A	220	GLY	0	-0.011	0.014	54.318	0.000	0.000	0.000	0.000	0.000	0.000
188	A	221	LEU	0	-0.037	-0.017	51.533	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	ALA	0	-0.024	-0.021	55.636	0.000	0.000	0.000	0.000	0.000	0.000
190	A	223	TRP	0	-0.003	0.007	59.135	0.000	0.000	0.000	0.000	0.000	0.000
191	A	224	LEU	0	-0.026	-0.015	62.590	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	ASP	-1	-0.786	-0.890	65.817	0.006	0.006	0.000	0.000	0.000	0.000
193	A	226	LEU	0	-0.044	-0.040	68.608	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	GLN	0	-0.055	-0.024	71.881	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	ALA	0	0.023	0.039	70.215	0.000	0.000	0.000	0.000	0.000	0.000
196	A	229	PRO	0	0.001	-0.020	71.738	0.000	0.000	0.000	0.000	0.000	0.000
197	A	230	GLY	0	-0.030	-0.013	72.509	0.000	0.000	0.000	0.000	0.000	0.000
198	A	231	GLU	-1	-0.783	-0.872	69.349	0.011	0.011	0.000	0.000	0.000	0.000
199	A	232	ALA	0	-0.009	0.015	68.944	0.000	0.000	0.000	0.000	0.000	0.000
200	A	233	HIS	1	0.855	0.941	66.083	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	234	TYR	0	0.005	-0.008	61.875	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	TRP	0	0.015	-0.021	61.646	0.000	0.000	0.000	0.000	0.000	0.000
203	A	236	LEU	0	-0.007	-0.005	55.012	0.000	0.000	0.000	0.000	0.000	0.000
204	A	237	PRO	0	-0.011	-0.004	56.923	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	ALA	0	-0.010	0.015	52.345	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	LEU	0	-0.051	-0.010	53.692	0.000	0.000	0.000	0.000	0.000	0.000
207	A	240	PHE	0	-0.013	-0.016	55.973	0.000	0.000	0.000	0.000	0.000	0.000
208	A	241	THR	0	0.004	0.007	57.032	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	ASP	-1	-0.899	-0.955	57.963	0.001	0.001	0.000	0.000	0.000	0.000
210	A	243	LEU	0	-0.028	-0.009	55.536	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	TYR	0	-0.023	-0.024	57.782	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	245	SER	0	-0.040	-0.035	57.343	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	GLN	0	0.057	0.052	51.262	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	247	GLU	-1	-0.872	-0.932	53.181	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	248	ILE	0	-0.098	-0.051	55.273	0.001	0.001	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.008	0.000	52.184	0.000	0.000	0.000	0.000	0.000	0.000
217	A	250	ALA	0	0.008	0.005	50.061	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.999	-0.990	48.944	0.001	0.001	0.000	0.000	0.000	0.000
219	A	252	GLU	-1	-0.984	-0.982	44.232	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:34:ALA)