FMO DATABASE

FMODB ID: 6NRVZ

Calculation Name: 5D1Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2321219.830316
FMO2-HF: Nuclear repulsion	2234823.387424
FMO2-HF: Total energy	-86396.442893
FMO2-MP2: Total energy	-86648.78094

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:1:GLU)

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

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.
3.869	5.855	-0.008	-0.885	-1.093	0.003

Interaction energy analysis for fragmet #1(C:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.967 / q_NPA : -0.998

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	3	GLN	0	-0.027	-0.017	3.479	-1.580	0.329	-0.006	-0.836	-1.067	0.003
4	C	4	LEU	0	-0.010	-0.007	5.717	-1.354	-1.354	0.000	0.000	0.000	0.000
5	C	5	VAL	0	-0.001	0.001	9.490	-0.495	-0.495	0.000	0.000	0.000	0.000
6	C	6	GLU	-1	-0.779	-0.889	11.866	16.885	16.885	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.055	-0.033	15.392	-0.377	-0.377	0.000	0.000	0.000	0.000
8	C	8	GLY	0	0.050	0.010	18.431	-0.088	-0.088	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.010	0.023	21.665	-0.397	-0.397	0.000	0.000	0.000	0.000
10	C	10	GLY	0	0.011	-0.007	23.427	-0.093	-0.093	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.032	-0.007	26.691	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.000	0.000	30.182	-0.124	-0.124	0.000	0.000	0.000	0.000
13	C	13	GLN	0	0.023	-0.003	32.693	-0.230	-0.230	0.000	0.000	0.000	0.000
14	C	14	PRO	0	0.015	-0.002	35.249	0.158	0.158	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.031	-0.013	36.856	-0.175	-0.175	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.022	0.001	34.763	-0.053	-0.053	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.070	-0.066	31.645	0.019	0.019	0.000	0.000	0.000	0.000
18	C	18	LEU	0	-0.012	-0.009	25.109	-0.083	-0.083	0.000	0.000	0.000	0.000
19	C	19	THR	0	0.031	0.023	24.062	-0.018	-0.018	0.000	0.000	0.000	0.000
20	C	20	LEU	0	-0.032	0.010	20.587	0.138	0.138	0.000	0.000	0.000	0.000
21	C	21	SER	0	-0.015	-0.019	19.340	-0.039	-0.039	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.051	-0.015	13.759	0.053	0.053	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.029	0.015	12.766	-0.182	-0.182	0.000	0.000	0.000	0.000
24	C	24	ALA	0	-0.007	-0.002	10.240	1.153	1.153	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.034	0.009	6.372	-1.374	-1.374	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.059	0.027	4.285	1.100	1.016	-0.001	-0.040	0.125	0.000
27	C	27	LEU	0	-0.036	-0.008	4.680	4.558	4.719	-0.001	-0.009	-0.151	0.000
28	C	28	ILE	0	0.010	0.007	7.419	-1.359	-1.359	0.000	0.000	0.000	0.000
29	C	29	PHE	0	0.032	0.016	10.970	-1.361	-1.361	0.000	0.000	0.000	0.000
30	C	30	SER	0	0.016	-0.002	12.770	-0.681	-0.681	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.927	-0.973	14.414	17.809	17.809	0.000	0.000	0.000	0.000
32	C	32	SER	0	-0.032	0.002	12.187	0.004	0.004	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.024	-0.001	14.569	-1.083	-1.083	0.000	0.000	0.000	0.000
34	C	34	MET	0	-0.019	0.003	12.743	1.160	1.160	0.000	0.000	0.000	0.000
35	C	35	HIS	0	0.011	-0.015	16.643	-1.641	-1.641	0.000	0.000	0.000	0.000
36	C	36	TRP	0	0.049	0.028	17.472	0.494	0.494	0.000	0.000	0.000	0.000
37	C	37	VAL	0	-0.013	-0.011	18.778	-0.683	-0.683	0.000	0.000	0.000	0.000
38	C	38	ARG	1	0.805	0.910	19.886	-9.951	-9.951	0.000	0.000	0.000	0.000
39	C	39	GLN	0	0.000	-0.001	21.219	0.314	0.314	0.000	0.000	0.000	0.000
40	C	40	ALA	0	0.047	0.038	23.785	-0.009	-0.009	0.000	0.000	0.000	0.000
41	C	41	SER	0	0.016	-0.017	26.030	0.313	0.313	0.000	0.000	0.000	0.000
42	C	42	GLY	0	0.008	0.012	26.643	-0.324	-0.324	0.000	0.000	0.000	0.000
43	C	43	ARG	1	0.891	0.951	26.955	-9.461	-9.461	0.000	0.000	0.000	0.000
44	C	44	GLY	0	0.036	0.012	25.859	0.346	0.346	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.001	0.002	20.270	-0.109	-0.109	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.877	-0.948	23.777	9.728	9.728	0.000	0.000	0.000	0.000
47	C	47	TRP	0	0.011	0.011	21.505	-0.023	-0.023	0.000	0.000	0.000	0.000
48	C	48	VAL	0	-0.031	-0.009	23.082	-0.568	-0.568	0.000	0.000	0.000	0.000
49	C	49	ALA	0	-0.001	-0.025	23.098	-0.538	-0.538	0.000	0.000	0.000	0.000
50	C	50	ARG	1	0.826	0.911	21.241	-11.464	-11.464	0.000	0.000	0.000	0.000
51	C	51	ILE	0	-0.027	-0.011	20.324	-0.739	-0.739	0.000	0.000	0.000	0.000
52	C	52	ARG	1	0.815	0.920	20.176	-11.785	-11.785	0.000	0.000	0.000	0.000
53	C	52	SER	0	0.080	0.043	18.958	-0.376	-0.376	0.000	0.000	0.000	0.000
54	C	52	LYS	1	0.958	0.957	20.686	-11.843	-11.843	0.000	0.000	0.000	0.000
55	C	52	ALA	0	0.000	0.006	22.225	-0.513	-0.513	0.000	0.000	0.000	0.000
56	C	52	ASN	0	-0.022	-0.006	23.290	-0.111	-0.111	0.000	0.000	0.000	0.000
57	C	52	ASN	0	0.008	0.003	22.309	-0.151	-0.151	0.000	0.000	0.000	0.000
58	C	52	TYR	0	0.004	-0.008	22.949	0.231	0.231	0.000	0.000	0.000	0.000
59	C	52	ALA	0	0.086	0.052	22.427	0.027	0.027	0.000	0.000	0.000	0.000
60	C	52	THR	0	0.028	0.003	24.154	-0.331	-0.331	0.000	0.000	0.000	0.000
61	C	52	SER	0	-0.048	-0.035	27.800	-0.058	-0.058	0.000	0.000	0.000	0.000
62	C	52	SER	0	-0.009	-0.012	31.057	-0.341	-0.341	0.000	0.000	0.000	0.000
63	C	53	ASP	-1	-0.837	-0.893	27.063	10.910	10.910	0.000	0.000	0.000	0.000
64	C	54	LYS	1	0.942	0.968	27.861	-9.309	-9.309	0.000	0.000	0.000	0.000
65	C	55	SER	0	0.004	0.008	28.375	0.102	0.102	0.000	0.000	0.000	0.000
66	C	56	ALA	0	0.065	0.050	25.572	0.300	0.300	0.000	0.000	0.000	0.000
67	C	57	THR	0	-0.002	0.002	24.663	0.390	0.390	0.000	0.000	0.000	0.000
68	C	58	ALA	0	-0.023	-0.010	26.124	-0.344	-0.344	0.000	0.000	0.000	0.000
69	C	59	TYR	0	0.001	0.016	26.373	0.344	0.344	0.000	0.000	0.000	0.000
70	C	60	LEU	0	0.025	0.031	27.939	-0.289	-0.289	0.000	0.000	0.000	0.000
71	C	61	ALA	0	0.003	-0.015	29.597	-0.200	-0.200	0.000	0.000	0.000	0.000
72	C	62	SER	0	-0.006	-0.007	31.838	-0.143	-0.143	0.000	0.000	0.000	0.000
73	C	63	VAL	0	-0.001	0.002	28.345	-0.192	-0.192	0.000	0.000	0.000	0.000
74	C	64	LYS	1	0.981	0.990	31.681	-8.906	-8.906	0.000	0.000	0.000	0.000
75	C	65	GLY	0	-0.029	-0.018	33.369	-0.196	-0.196	0.000	0.000	0.000	0.000
76	C	66	ARG	1	0.811	0.921	32.377	-9.013	-9.013	0.000	0.000	0.000	0.000
77	C	67	PHE	0	0.004	-0.005	27.069	0.094	0.094	0.000	0.000	0.000	0.000
78	C	68	THR	0	-0.004	0.001	28.008	-0.184	-0.184	0.000	0.000	0.000	0.000
79	C	69	ILE	0	-0.028	-0.005	20.728	0.113	0.113	0.000	0.000	0.000	0.000
80	C	70	SER	0	-0.027	-0.022	23.129	-0.280	-0.280	0.000	0.000	0.000	0.000
81	C	71	ARG	1	0.799	0.882	17.143	-15.383	-15.383	0.000	0.000	0.000	0.000
82	C	72	ASP	-1	-0.827	-0.904	19.397	12.562	12.562	0.000	0.000	0.000	0.000
83	C	73	ASP	-1	-0.818	-0.917	17.689	15.867	15.867	0.000	0.000	0.000	0.000
84	C	74	SER	0	-0.090	-0.034	17.519	0.508	0.508	0.000	0.000	0.000	0.000
85	C	75	LYS	1	0.860	0.908	17.454	-13.061	-13.061	0.000	0.000	0.000	0.000
86	C	76	ASP	-1	-0.861	-0.910	12.590	20.389	20.389	0.000	0.000	0.000	0.000
87	C	77	THR	0	-0.014	0.005	14.139	0.434	0.434	0.000	0.000	0.000	0.000
88	C	78	THR	0	-0.068	-0.054	16.042	-0.625	-0.625	0.000	0.000	0.000	0.000
89	C	79	PHE	0	-0.007	-0.019	18.578	0.120	0.120	0.000	0.000	0.000	0.000
90	C	80	LEU	0	-0.009	-0.016	21.695	-0.044	-0.044	0.000	0.000	0.000	0.000
91	C	81	GLU	-1	-0.903	-0.948	23.805	9.582	9.582	0.000	0.000	0.000	0.000
92	C	82	MET	0	-0.036	-0.007	26.029	-0.130	-0.130	0.000	0.000	0.000	0.000
93	C	82	SER	0	0.087	0.031	28.829	-0.259	-0.259	0.000	0.000	0.000	0.000
94	C	82	SER	0	-0.021	-0.017	32.607	-0.073	-0.073	0.000	0.000	0.000	0.000
95	C	82	LEU	0	-0.065	-0.010	29.395	-0.039	-0.039	0.000	0.000	0.000	0.000
96	C	83	LYS	1	0.972	0.992	33.169	-8.401	-8.401	0.000	0.000	0.000	0.000
97	C	84	ILE	0	0.044	0.018	33.117	0.212	0.212	0.000	0.000	0.000	0.000
98	C	85	GLU	-1	-0.899	-0.949	32.986	8.249	8.249	0.000	0.000	0.000	0.000
99	C	86	ASP	-1	-0.813	-0.880	29.148	9.384	9.384	0.000	0.000	0.000	0.000
100	C	87	THR	0	-0.027	-0.019	28.039	0.359	0.359	0.000	0.000	0.000	0.000
101	C	88	ALA	0	-0.039	-0.016	24.662	-0.061	-0.061	0.000	0.000	0.000	0.000
102	C	89	VAL	0	0.004	0.015	19.400	-0.015	-0.015	0.000	0.000	0.000	0.000
103	C	90	TYR	0	-0.028	-0.039	20.428	-0.115	-0.115	0.000	0.000	0.000	0.000
104	C	91	TYR	0	0.018	0.002	14.887	0.253	0.253	0.000	0.000	0.000	0.000
105	C	93	ILE	0	-0.024	-0.007	13.278	0.791	0.791	0.000	0.000	0.000	0.000
106	C	94	ALA	0	0.031	0.011	10.856	-0.839	-0.839	0.000	0.000	0.000	0.000
107	C	95	SER	0	-0.052	-0.039	12.470	0.350	0.350	0.000	0.000	0.000	0.000
108	C	96	SER	0	-0.027	0.015	9.808	-0.140	-0.140	0.000	0.000	0.000	0.000
109	C	97	THR	0	0.020	0.008	11.996	-0.714	-0.714	0.000	0.000	0.000	0.000
110	C	98	THR	0	-0.032	-0.015	10.088	-0.969	-0.969	0.000	0.000	0.000	0.000
111	C	99	GLY	0	0.037	-0.001	13.293	-0.577	-0.577	0.000	0.000	0.000	0.000
112	C	100	TRP	0	-0.006	0.003	16.756	-0.185	-0.185	0.000	0.000	0.000	0.000
113	C	100	TYR	0	-0.036	-0.020	19.909	-0.752	-0.752	0.000	0.000	0.000	0.000
114	C	100	VAL	0	0.005	0.005	19.440	0.802	0.802	0.000	0.000	0.000	0.000
115	C	100	ARG	1	0.802	0.918	13.252	-20.571	-20.571	0.000	0.000	0.000	0.000
116	C	100	GLU	-1	-0.876	-0.942	17.380	14.137	14.137	0.000	0.000	0.000	0.000
117	C	100	ASP	-1	-0.855	-0.918	16.100	15.451	15.451	0.000	0.000	0.000	0.000
118	C	100	PHE	0	-0.027	-0.023	15.261	0.395	0.395	0.000	0.000	0.000	0.000
119	C	101	ASP	-1	-0.802	-0.907	10.595	21.905	21.905	0.000	0.000	0.000	0.000
120	C	102	TYR	0	0.035	0.009	5.957	0.262	0.262	0.000	0.000	0.000	0.000
121	C	103	TRP	0	-0.037	-0.029	9.867	-2.505	-2.505	0.000	0.000	0.000	0.000
122	C	104	GLY	0	0.049	0.036	9.685	1.548	1.548	0.000	0.000	0.000	0.000
123	C	105	HIS	0	-0.048	-0.033	11.306	0.101	0.101	0.000	0.000	0.000	0.000
124	C	106	GLY	0	0.010	0.009	13.462	-0.233	-0.233	0.000	0.000	0.000	0.000
125	C	107	THR	0	-0.016	0.001	16.924	-0.481	-0.481	0.000	0.000	0.000	0.000
126	C	108	LEU	0	-0.027	-0.024	19.231	-0.157	-0.157	0.000	0.000	0.000	0.000
127	C	109	VAL	0	0.000	0.009	22.772	-0.143	-0.143	0.000	0.000	0.000	0.000
128	C	110	THR	0	-0.030	-0.033	25.790	-0.136	-0.136	0.000	0.000	0.000	0.000
129	C	111	VAL	0	0.014	0.022	29.293	-0.081	-0.081	0.000	0.000	0.000	0.000
130	C	112	SER	0	-0.014	-0.029	32.497	-0.191	-0.191	0.000	0.000	0.000	0.000
131	C	113	SER	0	0.018	0.003	35.619	0.046	0.046	0.000	0.000	0.000	0.000
132	C	114	ALA	0	0.005	-0.040	37.699	-0.206	-0.206	0.000	0.000	0.000	0.000
133	C	119	SER	0	0.074	0.133	39.759	0.149	0.149	0.000	0.000	0.000	0.000
134	C	120	THR	0	-0.130	-0.103	35.811	-0.010	-0.010	0.000	0.000	0.000	0.000
135	C	121	LYS	1	0.863	0.928	37.796	-6.946	-6.946	0.000	0.000	0.000	0.000
136	C	122	GLY	0	0.019	0.012	38.552	0.171	0.171	0.000	0.000	0.000	0.000
137	C	123	PRO	0	-0.045	-0.010	38.213	-0.099	-0.099	0.000	0.000	0.000	0.000
138	C	124	SER	0	-0.005	-0.014	40.822	-0.144	-0.144	0.000	0.000	0.000	0.000
139	C	125	VAL	0	-0.001	0.005	41.516	0.086	0.086	0.000	0.000	0.000	0.000
140	C	126	PHE	0	0.015	0.004	44.038	-0.124	-0.124	0.000	0.000	0.000	0.000
141	C	127	PRO	0	0.010	0.002	45.688	0.128	0.128	0.000	0.000	0.000	0.000
142	C	128	LEU	0	-0.031	-0.025	43.878	-0.048	-0.048	0.000	0.000	0.000	0.000
143	C	129	ALA	0	0.021	0.009	47.904	0.035	0.035	0.000	0.000	0.000	0.000
144	C	130	PRO	0	0.002	0.004	50.254	0.016	0.016	0.000	0.000	0.000	0.000
145	C	131	SER	0	-0.035	-0.017	51.555	-0.133	-0.133	0.000	0.000	0.000	0.000
146	C	132	SER	0	0.030	0.008	53.709	-0.024	-0.024	0.000	0.000	0.000	0.000
147	C	133	LYS	1	0.911	0.964	55.860	-5.442	-5.442	0.000	0.000	0.000	0.000
148	C	134	SER	0	0.088	0.044	54.480	0.074	0.074	0.000	0.000	0.000	0.000
149	C	135	THR	0	0.030	0.028	55.311	0.031	0.031	0.000	0.000	0.000	0.000
150	C	136	SER	0	0.116	0.050	52.220	0.031	0.031	0.000	0.000	0.000	0.000
151	C	137	GLY	0	0.166	0.260	52.145	0.030	0.030	0.000	0.000	0.000	0.000
152	C	138	GLY	0	-0.241	-0.277	52.368	-0.089	-0.089	0.000	0.000	0.000	0.000
153	C	139	THR	0	-0.096	-0.066	46.965	0.007	0.007	0.000	0.000	0.000	0.000
154	C	140	ALA	0	-0.004	0.006	48.980	-0.049	-0.049	0.000	0.000	0.000	0.000
155	C	141	ALA	0	0.012	-0.002	45.726	0.125	0.125	0.000	0.000	0.000	0.000
156	C	142	LEU	0	-0.012	0.011	45.055	-0.149	-0.149	0.000	0.000	0.000	0.000
157	C	143	GLY	0	0.055	0.013	43.354	0.180	0.180	0.000	0.000	0.000	0.000
158	C	144	CYS	0	-0.080	-0.001	40.427	-0.015	-0.015	0.000	0.000	0.000	0.000
159	C	145	LEU	0	0.021	0.024	41.547	0.169	0.169	0.000	0.000	0.000	0.000
160	C	146	VAL	0	-0.026	-0.021	38.015	-0.055	-0.055	0.000	0.000	0.000	0.000
161	C	147	LYS	1	0.947	0.970	39.861	-6.395	-6.395	0.000	0.000	0.000	0.000
162	C	148	ASP	-1	-0.834	-0.914	41.313	6.596	6.596	0.000	0.000	0.000	0.000
163	C	149	TYR	0	-0.028	-0.023	33.380	-0.170	-0.170	0.000	0.000	0.000	0.000
164	C	150	PHE	0	0.094	0.053	33.843	0.133	0.133	0.000	0.000	0.000	0.000
165	C	151	PRO	0	0.001	0.018	31.136	-0.192	-0.192	0.000	0.000	0.000	0.000
166	C	152	GLU	-1	-0.775	-0.874	29.397	8.852	8.852	0.000	0.000	0.000	0.000
167	C	153	PRO	0	-0.024	-0.012	27.661	0.084	0.084	0.000	0.000	0.000	0.000
168	C	154	VAL	0	-0.017	-0.027	30.018	-0.278	-0.278	0.000	0.000	0.000	0.000
169	C	155	THR	0	-0.026	-0.004	30.245	0.253	0.253	0.000	0.000	0.000	0.000
170	C	156	VAL	0	0.006	-0.005	32.542	-0.235	-0.235	0.000	0.000	0.000	0.000
171	C	157	SER	0	0.020	0.006	33.891	0.244	0.244	0.000	0.000	0.000	0.000
172	C	158	TRP	0	0.015	0.007	36.178	-0.272	-0.272	0.000	0.000	0.000	0.000
173	C	159	ASN	0	0.062	0.033	39.343	0.042	0.042	0.000	0.000	0.000	0.000
174	C	160	SER	0	-0.076	-0.040	38.408	0.027	0.027	0.000	0.000	0.000	0.000
175	C	161	GLY	0	0.023	0.005	35.628	0.113	0.113	0.000	0.000	0.000	0.000
176	C	162	ALA	0	-0.019	-0.005	36.393	0.107	0.107	0.000	0.000	0.000	0.000
177	C	163	LEU	0	-0.021	0.003	38.746	0.006	0.006	0.000	0.000	0.000	0.000
178	C	164	THR	0	0.000	-0.011	34.246	0.104	0.104	0.000	0.000	0.000	0.000
179	C	165	SER	0	0.006	-0.007	36.448	0.026	0.026	0.000	0.000	0.000	0.000
180	C	166	GLY	0	0.022	0.013	37.703	-0.166	-0.166	0.000	0.000	0.000	0.000
181	C	167	VAL	0	0.017	0.012	35.756	-0.170	-0.170	0.000	0.000	0.000	0.000
182	C	168	HIS	0	-0.033	-0.010	34.802	0.290	0.290	0.000	0.000	0.000	0.000
183	C	169	THR	0	0.016	-0.003	33.103	-0.309	-0.309	0.000	0.000	0.000	0.000
184	C	170	PHE	0	-0.007	0.009	33.245	0.253	0.253	0.000	0.000	0.000	0.000
185	C	171	PRO	0	0.013	0.004	31.078	0.049	0.049	0.000	0.000	0.000	0.000
186	C	172	ALA	0	-0.006	-0.006	32.631	-0.265	-0.265	0.000	0.000	0.000	0.000
187	C	173	VAL	0	-0.003	-0.004	33.974	0.151	0.151	0.000	0.000	0.000	0.000
188	C	174	LEU	0	-0.039	-0.020	33.962	-0.150	-0.150	0.000	0.000	0.000	0.000
189	C	175	GLN	0	-0.062	-0.048	36.724	-0.182	-0.182	0.000	0.000	0.000	0.000
190	C	176	SER	0	0.031	0.001	40.033	0.091	0.091	0.000	0.000	0.000	0.000
191	C	177	SER	0	-0.011	-0.005	42.492	-0.007	-0.007	0.000	0.000	0.000	0.000
192	C	178	GLY	0	0.041	0.032	38.822	-0.018	-0.018	0.000	0.000	0.000	0.000
193	C	179	LEU	0	-0.052	-0.018	38.296	0.108	0.108	0.000	0.000	0.000	0.000
194	C	180	TYR	0	0.037	0.021	31.478	-0.041	-0.041	0.000	0.000	0.000	0.000
195	C	181	SER	0	-0.003	-0.004	37.073	-0.221	-0.221	0.000	0.000	0.000	0.000
196	C	182	LEU	0	-0.005	0.020	33.530	0.081	0.081	0.000	0.000	0.000	0.000
197	C	183	SER	0	0.007	-0.019	37.369	-0.237	-0.237	0.000	0.000	0.000	0.000
198	C	184	SER	0	0.031	0.039	36.744	0.122	0.122	0.000	0.000	0.000	0.000
199	C	185	VAL	0	0.016	-0.007	38.573	-0.227	-0.227	0.000	0.000	0.000	0.000
200	C	186	VAL	0	0.036	0.018	39.489	0.194	0.194	0.000	0.000	0.000	0.000
201	C	187	THR	0	-0.045	-0.019	41.762	-0.167	-0.167	0.000	0.000	0.000	0.000
202	C	188	VAL	0	0.042	0.028	43.620	0.111	0.111	0.000	0.000	0.000	0.000
203	C	189	PRO	0	0.036	-0.008	46.188	-0.104	-0.104	0.000	0.000	0.000	0.000
204	C	190	SER	0	-0.008	-0.002	49.341	-0.023	-0.023	0.000	0.000	0.000	0.000
205	C	191	SER	0	0.002	0.004	52.458	-0.066	-0.066	0.000	0.000	0.000	0.000
206	C	192	SER	0	-0.060	-0.028	50.073	-0.053	-0.053	0.000	0.000	0.000	0.000
207	C	193	LEU	0	0.023	0.010	50.798	0.104	0.104	0.000	0.000	0.000	0.000
208	C	194	GLY	0	0.013	0.004	52.790	0.022	0.022	0.000	0.000	0.000	0.000
209	C	195	THR	0	-0.014	-0.009	51.598	-0.044	-0.044	0.000	0.000	0.000	0.000
210	C	196	GLN	0	-0.024	-0.002	46.944	0.040	0.040	0.000	0.000	0.000	0.000
211	C	197	THR	0	0.039	0.035	48.675	-0.077	-0.077	0.000	0.000	0.000	0.000
212	C	198	TYR	0	-0.002	-0.013	44.982	0.176	0.176	0.000	0.000	0.000	0.000
213	C	199	ILE	0	-0.018	-0.022	43.493	-0.095	-0.095	0.000	0.000	0.000	0.000
214	C	201	ASN	0	-0.014	-0.026	37.793	-0.066	-0.066	0.000	0.000	0.000	0.000
215	C	202	VAL	0	0.031	0.018	37.211	0.236	0.236	0.000	0.000	0.000	0.000
216	C	203	ASN	0	-0.009	-0.006	33.064	-0.281	-0.281	0.000	0.000	0.000	0.000
217	C	204	HIS	1	0.809	0.862	34.346	-7.830	-7.830	0.000	0.000	0.000	0.000
218	C	205	LYS	1	1.005	0.989	28.346	-9.577	-9.577	0.000	0.000	0.000	0.000
219	C	206	PRO	0	0.010	0.001	31.210	-0.073	-0.073	0.000	0.000	0.000	0.000
220	C	207	SER	0	0.017	0.013	33.630	-0.014	-0.014	0.000	0.000	0.000	0.000
221	C	208	ASN	0	-0.028	-0.005	36.234	-0.181	-0.181	0.000	0.000	0.000	0.000
222	C	209	THR	0	0.014	0.044	37.838	-0.159	-0.159	0.000	0.000	0.000	0.000
223	C	210	LYS	1	0.977	0.984	38.072	-7.107	-7.107	0.000	0.000	0.000	0.000
224	C	211	VAL	0	-0.022	-0.003	40.020	-0.157	-0.157	0.000	0.000	0.000	0.000
225	C	212	ASP	-1	-0.845	-0.920	41.501	7.132	7.132	0.000	0.000	0.000	0.000
226	C	213	LYS	1	0.906	0.966	43.430	-6.205	-6.205	0.000	0.000	0.000	0.000
227	C	214	LYS	1	0.906	0.952	45.271	-5.637	-5.637	0.000	0.000	0.000	0.000
228	C	215	VAL	0	-0.030	-0.025	45.573	-0.043	-0.043	0.000	0.000	0.000	0.000
229	C	216	GLU	-1	-0.881	-0.939	48.835	5.581	5.581	0.000	0.000	0.000	0.000
230	C	217	PRO	0	0.004	0.008	52.409	-0.009	-0.009	0.000	0.000	0.000	0.000

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