FMO DATABASE

FMODB ID: VKQR1

Calculation Name: 1P9Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P9Q

Chain ID: C

ChEMBL ID:

UniProt ID: O29759

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	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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2578200.171272
FMO2-HF: Nuclear repulsion	2486303.000566
FMO2-HF: Total energy	-91897.170706
FMO2-MP2: Total energy	-92167.795881

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(C:2:VAL)

Summations of interaction energy for fragment #1(C:2:VAL)

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.
-26.341	-18.611	10.72	-4.113	-14.338	-0.03

Interaction energy analysis for fragmet #1(C:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.008

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	C	4	LEU	0	0.069	0.021	2.881	-2.196	0.413	0.441	-1.349	-1.702	-0.002
4	C	5	ASP	-1	-0.897	-0.945	4.771	0.713	0.855	-0.001	-0.006	-0.135	0.000
5	C	6	LYS	1	0.829	0.904	2.497	-8.878	-7.384	0.703	-0.697	-1.501	0.005
6	C	7	ALA	0	-0.031	0.007	2.452	-0.898	0.113	0.633	-0.449	-1.195	-0.001
7	C	8	VAL	0	-0.033	-0.007	3.586	0.252	0.232	0.044	0.162	-0.185	0.000
8	C	9	ILE	0	-0.019	0.001	6.664	-0.366	-0.366	0.000	0.000	0.000	0.000
9	C	10	ALA	0	-0.032	0.001	9.479	0.128	0.128	0.000	0.000	0.000	0.000
10	C	11	ARG	1	0.841	0.886	11.208	0.347	0.347	0.000	0.000	0.000	0.000
11	C	12	LEU	0	0.034	0.009	14.665	0.039	0.039	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.935	0.993	17.621	0.256	0.256	0.000	0.000	0.000	0.000
13	C	14	LYS	1	0.919	0.953	21.103	0.376	0.376	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.014	0.000	22.935	0.001	0.001	0.000	0.000	0.000	0.000
15	C	16	GLY	0	-0.054	-0.029	26.189	0.008	0.008	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.877	-0.920	22.403	-0.263	-0.263	0.000	0.000	0.000	0.000
17	C	18	GLU	-1	-0.903	-0.941	19.052	-0.335	-0.335	0.000	0.000	0.000	0.000
18	C	19	PHE	0	0.018	0.002	16.197	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	20	GLU	-1	-0.822	-0.918	12.615	-0.502	-0.502	0.000	0.000	0.000	0.000
20	C	21	VAL	0	0.032	0.032	8.420	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.014	0.005	5.555	0.194	0.194	0.000	0.000	0.000	0.000
22	C	23	VAL	0	0.005	-0.006	3.572	-0.876	-0.620	0.005	-0.052	-0.209	0.000
23	C	24	ASP	-1	-0.776	-0.882	2.231	-2.876	-0.566	3.346	-2.190	-3.466	-0.008
24	C	25	PRO	0	-0.008	-0.023	2.970	1.245	0.420	0.130	1.141	-0.445	-0.001
25	C	26	TYR	0	-0.096	-0.063	6.008	0.107	0.107	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.046	0.036	4.606	0.037	0.147	-0.001	-0.004	-0.105	0.000
27	C	28	ALA	0	0.026	0.004	7.108	0.140	0.140	0.000	0.000	0.000	0.000
28	C	29	ARG	1	0.826	0.902	8.720	0.433	0.433	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.873	-0.936	10.778	-0.418	-0.418	0.000	0.000	0.000	0.000
30	C	31	LEU	0	0.021	0.015	10.858	0.103	0.103	0.000	0.000	0.000	0.000
31	C	32	LYS	1	0.852	0.932	12.751	0.614	0.614	0.000	0.000	0.000	0.000
32	C	33	GLU	-1	-0.902	-0.935	14.897	-0.176	-0.176	0.000	0.000	0.000	0.000
33	C	34	GLY	0	-0.055	-0.022	16.076	0.062	0.062	0.000	0.000	0.000	0.000
34	C	35	LYS	1	0.859	0.943	14.374	0.299	0.299	0.000	0.000	0.000	0.000
35	C	36	GLU	-1	-0.927	-0.957	14.871	-0.617	-0.617	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.017	-0.018	8.550	0.011	0.011	0.000	0.000	0.000	0.000
37	C	38	ASN	0	0.030	0.028	8.889	-0.166	-0.166	0.000	0.000	0.000	0.000
38	C	39	PHE	0	-0.019	-0.045	7.508	-0.419	-0.419	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.891	-0.935	6.558	-1.851	-1.851	0.000	0.000	0.000	0.000
40	C	41	ASP	-1	-0.944	-0.960	4.005	-2.358	-2.184	0.000	-0.039	-0.135	0.000
41	C	42	LEU	0	-0.097	-0.047	2.573	-6.543	-4.659	0.967	-1.193	-1.658	-0.014
42	C	43	LEU	0	-0.013	-0.011	3.036	-2.257	-0.937	0.182	-0.711	-0.791	-0.007
43	C	44	ALA	0	-0.007	-0.004	2.009	-3.067	-2.179	4.083	-2.480	-2.491	0.000
44	C	45	ALA	0	-0.009	-0.022	2.657	4.581	0.958	0.188	3.754	-0.320	-0.002
45	C	46	GLU	-1	-0.944	-0.960	6.390	-1.332	-1.332	0.000	0.000	0.000	0.000
46	C	47	GLU	-1	-0.867	-0.948	9.100	-0.504	-0.504	0.000	0.000	0.000	0.000
47	C	48	VAL	0	-0.017	0.003	10.602	-0.125	-0.125	0.000	0.000	0.000	0.000
48	C	49	PHE	0	-0.009	-0.007	9.210	0.111	0.111	0.000	0.000	0.000	0.000
49	C	50	LYS	1	0.790	0.878	14.470	0.355	0.355	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.872	-0.944	16.290	-0.297	-0.297	0.000	0.000	0.000	0.000
51	C	52	ALA	0	0.011	0.002	10.627	0.006	0.006	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.919	0.959	12.433	0.325	0.325	0.000	0.000	0.000	0.000
53	C	54	LYS	1	0.891	0.944	13.612	0.261	0.261	0.000	0.000	0.000	0.000
54	C	55	GLY	0	0.012	0.023	14.108	0.029	0.029	0.000	0.000	0.000	0.000
55	C	56	GLU	-1	-0.976	-0.983	15.103	-0.302	-0.302	0.000	0.000	0.000	0.000
56	C	57	ARG	1	0.895	0.949	14.086	0.481	0.481	0.000	0.000	0.000	0.000
57	C	58	ALA	0	0.000	0.008	16.261	0.062	0.062	0.000	0.000	0.000	0.000
58	C	59	SER	0	0.019	0.006	18.104	-0.022	-0.022	0.000	0.000	0.000	0.000
59	C	60	VAL	0	0.079	0.024	19.813	-0.009	-0.009	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.920	-0.960	21.370	-0.271	-0.271	0.000	0.000	0.000	0.000
61	C	62	GLU	-1	-0.879	-0.927	22.354	-0.323	-0.323	0.000	0.000	0.000	0.000
62	C	63	LEU	0	-0.008	-0.001	16.947	0.004	0.004	0.000	0.000	0.000	0.000
63	C	64	ARG	1	0.977	0.986	21.067	0.344	0.344	0.000	0.000	0.000	0.000
64	C	65	LYS	1	0.912	0.973	23.866	0.265	0.265	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.069	-0.031	22.179	0.018	0.018	0.000	0.000	0.000	0.000
66	C	67	PHE	0	-0.031	-0.047	18.182	0.005	0.005	0.000	0.000	0.000	0.000
67	C	68	GLY	0	-0.001	0.022	21.992	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	69	THR	0	-0.017	-0.015	19.444	0.012	0.012	0.000	0.000	0.000	0.000
69	C	70	ASP	-1	-0.946	-0.986	19.642	-0.459	-0.459	0.000	0.000	0.000	0.000
70	C	71	ASP	-1	-0.836	-0.890	15.889	-0.814	-0.814	0.000	0.000	0.000	0.000
71	C	72	VAL	0	0.063	0.017	11.051	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	73	PHE	0	0.035	0.018	9.393	-0.111	-0.111	0.000	0.000	0.000	0.000
73	C	74	GLU	-1	-0.943	-0.982	12.526	-0.528	-0.528	0.000	0.000	0.000	0.000
74	C	75	ILE	0	-0.041	-0.030	14.725	0.025	0.025	0.000	0.000	0.000	0.000
75	C	76	ALA	0	0.024	0.008	9.702	0.030	0.030	0.000	0.000	0.000	0.000
76	C	77	ARG	1	0.956	0.982	11.796	0.758	0.758	0.000	0.000	0.000	0.000
77	C	78	LYS	1	0.854	0.923	13.280	0.517	0.517	0.000	0.000	0.000	0.000
78	C	79	ILE	0	-0.023	-0.003	12.587	0.075	0.075	0.000	0.000	0.000	0.000
79	C	80	ILE	0	0.014	0.012	8.604	0.076	0.076	0.000	0.000	0.000	0.000
80	C	81	LEU	0	-0.108	-0.064	12.727	0.101	0.101	0.000	0.000	0.000	0.000
81	C	82	GLU	-1	-0.906	-0.957	15.981	-0.351	-0.351	0.000	0.000	0.000	0.000
82	C	83	GLY	0	-0.027	0.012	16.261	0.053	0.053	0.000	0.000	0.000	0.000
83	C	84	GLU	-1	-0.991	-0.995	14.864	-0.286	-0.286	0.000	0.000	0.000	0.000
84	C	85	VAL	0	0.035	0.002	9.407	-0.064	-0.064	0.000	0.000	0.000	0.000
85	C	86	GLN	0	-0.047	-0.026	11.306	0.100	0.100	0.000	0.000	0.000	0.000
86	C	87	ILE	0	-0.018	0.005	9.466	0.026	0.026	0.000	0.000	0.000	0.000
87	C	88	THR	0	0.039	0.004	10.022	0.037	0.037	0.000	0.000	0.000	0.000
88	C	89	ALA	0	0.006	-0.014	12.501	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	90	GLU	-1	-0.816	-0.890	13.687	0.230	0.230	0.000	0.000	0.000	0.000
90	C	91	GLN	0	0.130	0.077	7.234	-0.183	-0.183	0.000	0.000	0.000	0.000
91	C	92	ARG	1	0.957	0.971	12.359	0.111	0.111	0.000	0.000	0.000	0.000
92	C	93	ARG	1	0.860	0.905	15.047	-0.201	-0.201	0.000	0.000	0.000	0.000
93	C	94	GLU	-1	-0.853	-0.916	12.420	0.403	0.403	0.000	0.000	0.000	0.000
94	C	95	MET	0	-0.031	-0.010	11.935	-0.011	-0.011	0.000	0.000	0.000	0.000
95	C	96	LEU	0	-0.026	-0.003	15.361	-0.020	-0.020	0.000	0.000	0.000	0.000
96	C	97	GLU	-1	-0.952	-0.969	18.875	0.089	0.089	0.000	0.000	0.000	0.000
97	C	98	ALA	0	-0.005	-0.010	16.973	-0.004	-0.004	0.000	0.000	0.000	0.000
98	C	99	LYS	1	0.795	0.889	17.929	0.149	0.149	0.000	0.000	0.000	0.000
99	C	100	ARG	1	0.986	0.992	20.147	-0.017	-0.017	0.000	0.000	0.000	0.000
100	C	101	LYS	1	0.992	0.983	21.986	-0.108	-0.108	0.000	0.000	0.000	0.000
101	C	102	GLN	0	-0.026	-0.008	18.093	-0.023	-0.023	0.000	0.000	0.000	0.000
102	C	103	ILE	0	0.026	0.020	23.444	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	104	ILE	0	0.007	0.014	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	105	ASN	0	-0.035	-0.028	25.059	0.000	0.000	0.000	0.000	0.000	0.000
105	C	106	PHE	0	-0.011	0.001	26.626	0.001	0.001	0.000	0.000	0.000	0.000
106	C	107	ILE	0	0.023	-0.004	28.488	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	108	SER	0	-0.076	-0.019	31.358	0.001	0.001	0.000	0.000	0.000	0.000
108	C	109	ARG	1	0.995	0.991	26.201	-0.007	-0.007	0.000	0.000	0.000	0.000
109	C	110	ASN	0	-0.059	-0.028	30.499	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	111	THR	0	-0.094	-0.050	33.902	-0.005	-0.005	0.000	0.000	0.000	0.000
111	C	112	ILE	0	0.014	-0.012	36.711	0.005	0.005	0.000	0.000	0.000	0.000
112	C	113	ASP	-1	-0.861	-0.974	40.083	-0.005	-0.005	0.000	0.000	0.000	0.000
113	C	114	PRO	0	-0.059	-0.036	42.670	0.002	0.002	0.000	0.000	0.000	0.000
114	C	115	ARG	1	0.897	0.946	45.984	0.003	0.003	0.000	0.000	0.000	0.000
115	C	116	THR	0	-0.015	-0.022	46.438	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.023	0.013	45.481	0.000	0.000	0.000	0.000	0.000	0.000
117	C	118	ALA	0	0.055	0.022	42.501	0.003	0.003	0.000	0.000	0.000	0.000
118	C	119	PRO	0	0.035	0.082	37.343	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	120	HIS	0	0.027	0.022	36.817	0.007	0.007	0.000	0.000	0.000	0.000
120	C	121	PRO	0	0.051	0.033	35.917	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	PRO	0	0.113	0.021	30.634	-0.003	-0.003	0.000	0.000	0.000	0.000
122	C	123	SER	0	0.019	0.019	32.648	-0.005	-0.005	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.910	0.973	34.160	-0.008	-0.008	0.000	0.000	0.000	0.000
124	C	125	ILE	0	0.007	-0.005	31.369	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	126	GLU	-1	-0.894	-0.967	28.659	0.036	0.036	0.000	0.000	0.000	0.000
126	C	127	ARG	1	0.980	0.991	31.666	-0.025	-0.025	0.000	0.000	0.000	0.000
127	C	128	ALA	0	-0.022	-0.009	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.004	-0.011	28.177	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	130	GLU	-1	-0.933	-0.959	30.713	0.022	0.022	0.000	0.000	0.000	0.000
130	C	131	GLU	-1	-0.942	-0.977	32.489	-0.002	-0.002	0.000	0.000	0.000	0.000
131	C	132	ALA	0	-0.042	-0.011	34.473	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	133	LYS	1	0.869	0.933	31.699	0.025	0.025	0.000	0.000	0.000	0.000
133	C	134	VAL	0	-0.032	-0.009	28.593	-0.008	-0.008	0.000	0.000	0.000	0.000
134	C	135	HIS	0	-0.012	0.002	23.395	0.018	0.018	0.000	0.000	0.000	0.000
135	C	136	ILE	0	-0.015	-0.016	21.626	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	137	ASP	-1	-0.856	-0.933	19.917	-0.212	-0.212	0.000	0.000	0.000	0.000
137	C	138	ILE	0	-0.017	-0.017	15.076	0.006	0.006	0.000	0.000	0.000	0.000
138	C	139	PHE	0	0.008	-0.003	12.526	-0.018	-0.018	0.000	0.000	0.000	0.000
139	C	140	LYS	1	0.985	1.015	17.097	0.169	0.169	0.000	0.000	0.000	0.000
140	C	141	SER	0	0.082	0.037	20.143	0.027	0.027	0.000	0.000	0.000	0.000
141	C	142	VAL	0	0.047	0.012	20.989	0.012	0.012	0.000	0.000	0.000	0.000
142	C	143	GLU	-1	-0.899	-0.973	22.862	-0.120	-0.120	0.000	0.000	0.000	0.000
143	C	144	ALA	0	-0.041	-0.007	23.537	0.006	0.006	0.000	0.000	0.000	0.000
144	C	145	GLN	0	-0.025	-0.023	21.680	0.015	0.015	0.000	0.000	0.000	0.000
145	C	146	VAL	0	-0.022	-0.007	26.664	0.013	0.013	0.000	0.000	0.000	0.000
146	C	147	LYS	1	0.960	0.963	28.851	0.103	0.103	0.000	0.000	0.000	0.000
147	C	148	ASP	-1	-0.928	-0.958	29.879	-0.098	-0.098	0.000	0.000	0.000	0.000
148	C	149	ILE	0	0.048	0.020	26.508	0.008	0.008	0.000	0.000	0.000	0.000
149	C	150	VAL	0	0.072	0.038	31.030	0.008	0.008	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.804	0.908	33.985	0.080	0.080	0.000	0.000	0.000	0.000
151	C	152	ALA	0	0.014	0.013	33.244	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	153	LEU	0	0.012	0.006	32.727	0.004	0.004	0.000	0.000	0.000	0.000
153	C	154	LYS	1	0.846	0.936	36.403	0.046	0.046	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.012	-0.017	38.875	0.003	0.003	0.000	0.000	0.000	0.000
155	C	156	ILE	0	0.037	0.036	37.124	0.002	0.002	0.000	0.000	0.000	0.000
156	C	157	LEU	0	-0.046	-0.012	36.322	0.005	0.005	0.000	0.000	0.000	0.000
157	C	158	PRO	0	-0.032	0.003	39.685	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	159	LEU	0	0.044	0.001	35.180	0.002	0.002	0.000	0.000	0.000	0.000
159	C	160	LYS	1	0.876	0.948	39.361	0.026	0.026	0.000	0.000	0.000	0.000
160	C	161	PHE	0	0.014	-0.001	32.410	0.001	0.001	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.916	-0.957	37.742	-0.022	-0.022	0.000	0.000	0.000	0.000
162	C	163	GLU	-1	-0.772	-0.845	36.630	-0.047	-0.047	0.000	0.000	0.000	0.000
163	C	164	MET	0	-0.055	-0.019	39.398	0.001	0.001	0.000	0.000	0.000	0.000
164	C	165	GLU	-1	-0.812	-0.894	41.162	-0.034	-0.034	0.000	0.000	0.000	0.000
165	C	166	ILE	0	-0.021	-0.019	42.289	0.001	0.001	0.000	0.000	0.000	0.000
166	C	167	ALA	0	-0.017	0.000	44.660	0.000	0.000	0.000	0.000	0.000	0.000
167	C	168	ILE	0	0.036	0.002	43.571	0.003	0.003	0.000	0.000	0.000	0.000
168	C	169	LYS	1	0.970	0.988	46.942	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	170	ILE	0	-0.029	-0.027	44.847	0.002	0.002	0.000	0.000	0.000	0.000
170	C	171	PRO	0	0.015	0.013	48.433	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	172	PRO	0	0.030	-0.003	49.745	0.001	0.001	0.000	0.000	0.000	0.000
172	C	173	GLU	-1	-0.872	-0.945	49.986	0.019	0.019	0.000	0.000	0.000	0.000
173	C	174	HIS	0	0.018	-0.003	46.533	0.004	0.004	0.000	0.000	0.000	0.000
174	C	175	THR	0	-0.050	-0.009	45.269	0.001	0.001	0.000	0.000	0.000	0.000
175	C	176	GLY	0	0.031	0.018	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	177	ARG	1	0.842	0.891	39.936	-0.045	-0.045	0.000	0.000	0.000	0.000
177	C	178	ALA	0	0.005	0.002	40.846	0.002	0.002	0.000	0.000	0.000	0.000
178	C	179	ILE	0	0.030	0.023	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	180	SER	0	-0.004	0.007	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	181	ALA	0	0.041	0.010	35.750	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	182	LEU	0	0.016	0.003	35.694	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	183	TYR	0	-0.063	-0.091	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	184	ASN	0	-0.065	-0.022	30.535	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	185	PHE	0	-0.070	-0.026	31.447	0.000	0.000	0.000	0.000	0.000	0.000
185	C	186	GLY	0	0.033	0.031	32.553	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	187	GLY	0	0.029	-0.006	33.416	0.002	0.002	0.000	0.000	0.000	0.000
187	C	188	VAL	0	-0.043	-0.004	36.110	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	189	THR	0	-0.012	-0.022	38.104	-0.006	-0.006	0.000	0.000	0.000	0.000
189	C	190	ARG	1	0.921	0.940	40.755	0.031	0.031	0.000	0.000	0.000	0.000
190	C	191	GLU	-1	-0.816	-0.855	39.654	-0.019	-0.019	0.000	0.000	0.000	0.000
191	C	192	GLU	-1	-0.888	-0.950	43.979	-0.014	-0.014	0.000	0.000	0.000	0.000
192	C	193	TRP	0	-0.012	-0.010	44.028	0.002	0.002	0.000	0.000	0.000	0.000
193	C	194	GLN	0	-0.080	-0.039	48.654	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	195	ARG	1	0.944	0.961	52.334	0.003	0.003	0.000	0.000	0.000	0.000
195	C	196	ASP	-1	-0.897	-0.959	55.282	0.005	0.005	0.000	0.000	0.000	0.000
196	C	197	GLY	0	0.035	0.033	51.832	0.002	0.002	0.000	0.000	0.000	0.000
197	C	198	SER	0	-0.057	-0.009	50.551	0.001	0.001	0.000	0.000	0.000	0.000
198	C	199	TRP	0	0.066	0.004	41.636	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	200	ILE	0	-0.019	0.002	47.520	0.002	0.002	0.000	0.000	0.000	0.000
200	C	201	CYS	0	0.002	0.019	41.740	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	202	VAL	0	-0.049	-0.020	43.193	0.001	0.001	0.000	0.000	0.000	0.000
202	C	203	MET	0	-0.007	0.033	37.781	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	204	ARG	1	0.806	0.885	37.734	0.045	0.045	0.000	0.000	0.000	0.000
204	C	205	ILE	0	0.001	0.001	36.410	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	206	PRO	0	0.072	0.039	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
206	C	207	SER	0	0.020	-0.051	36.401	0.005	0.005	0.000	0.000	0.000	0.000
207	C	208	GLY	0	-0.017	0.009	36.616	0.004	0.004	0.000	0.000	0.000	0.000
208	C	209	MET	0	-0.015	0.000	32.577	0.005	0.005	0.000	0.000	0.000	0.000
209	C	210	TYR	0	-0.015	-0.015	36.779	0.004	0.004	0.000	0.000	0.000	0.000
210	C	211	GLY	0	-0.012	-0.017	40.252	0.001	0.001	0.000	0.000	0.000	0.000
211	C	212	ASP	-1	-0.806	-0.898	35.348	0.031	0.031	0.000	0.000	0.000	0.000
212	C	213	LEU	0	-0.057	-0.022	38.183	0.002	0.002	0.000	0.000	0.000	0.000
213	C	214	MET	0	-0.045	-0.038	39.712	0.001	0.001	0.000	0.000	0.000	0.000
214	C	215	ASP	-1	-0.870	-0.921	40.003	0.034	0.034	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.067	-0.027	36.607	0.004	0.004	0.000	0.000	0.000	0.000
216	C	217	LEU	0	-0.010	-0.024	40.101	0.002	0.002	0.000	0.000	0.000	0.000
217	C	218	GLY	0	0.015	0.015	43.314	0.001	0.001	0.000	0.000	0.000	0.000
218	C	219	LYN	0	0.046	0.051	37.908	0.001	0.001	0.000	0.000	0.000	0.000
219	C	220	VAL	0	-0.102	-0.066	39.975	0.002	0.002	0.000	0.000	0.000	0.000
220	C	221	ALA	0	0.017	0.001	43.097	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	LYS	1	0.946	0.976	46.464	-0.042	-0.042	0.000	0.000	0.000	0.000
222	C	223	GLY	0	-0.009	0.001	48.092	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	224	GLU	-1	-0.942	-0.954	49.970	0.019	0.019	0.000	0.000	0.000	0.000
224	C	225	ALA	0	-0.065	-0.023	47.091	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	226	LEU	0	-0.014	0.009	49.137	-0.001	-0.001	0.000	0.000	0.000	0.000
226	C	227	THR	0	0.004	-0.012	46.215	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	228	LYS	1	0.950	0.968	48.683	0.005	0.005	0.000	0.000	0.000	0.000
228	C	229	VAL	0	0.006	0.015	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	230	LEU	0	-0.070	-0.032	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	231	ARG	1	0.883	0.920	45.492	0.027	0.027	0.000	0.000	0.000	0.000
231	C	232	ARG	1	0.939	0.987	44.413	0.012	0.012	0.000	0.000	0.000	0.000
232	C	233	ILE	0	-0.012	-0.011	41.382	-0.001	-0.001	0.000	0.000	0.000	0.000
233	C	234	GLY	0	0.017	0.015	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:VAL)