FMO DATABASE

FMODB ID: QY4LY

Calculation Name: 4WRT-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WRT

Chain ID: C

ChEMBL ID:

UniProt ID: Q5V8Z9

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:

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2824419.777173
FMO2-HF: Nuclear repulsion	2722005.359532
FMO2-HF: Total energy	-102414.417641
FMO2-MP2: Total energy	-102708.087553

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:0:GLY)

Summations of interaction energy for fragment #1(C:0:GLY)

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.
0.948	2.624	0.033	-0.806	-0.903	0.002

Interaction energy analysis for fragmet #1(C:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.007

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	2	THR	0	-0.044	-0.031	3.157	0.147	1.823	0.033	-0.806	-0.903	0.002
4	C	3	LEU	0	0.082	0.039	4.849	0.395	0.395	0.000	0.000	0.000	0.000
5	C	4	ALA	0	0.097	0.057	6.524	0.343	0.343	0.000	0.000	0.000	0.000
6	C	5	LYS	1	0.931	0.963	6.165	0.390	0.390	0.000	0.000	0.000	0.000
7	C	6	ILE	0	0.010	0.012	8.708	0.151	0.151	0.000	0.000	0.000	0.000
8	C	7	GLU	-1	-0.906	-0.953	10.898	-0.699	-0.699	0.000	0.000	0.000	0.000
9	C	8	LEU	0	-0.028	-0.018	11.456	0.094	0.094	0.000	0.000	0.000	0.000
10	C	9	LEU	0	0.015	0.015	13.692	0.061	0.061	0.000	0.000	0.000	0.000
11	C	10	LYS	1	0.965	0.973	15.257	0.317	0.317	0.000	0.000	0.000	0.000
12	C	11	GLN	0	-0.062	-0.043	15.390	0.063	0.063	0.000	0.000	0.000	0.000
13	C	12	LEU	0	0.037	0.011	17.783	0.025	0.025	0.000	0.000	0.000	0.000
14	C	13	LEU	0	-0.009	0.012	18.919	0.020	0.020	0.000	0.000	0.000	0.000
15	C	14	ARG	1	0.901	0.959	19.292	0.233	0.233	0.000	0.000	0.000	0.000
16	C	15	ASP	-1	-0.828	-0.910	23.598	-0.073	-0.073	0.000	0.000	0.000	0.000
17	C	16	ASN	0	-0.045	-0.034	25.353	0.000	0.000	0.000	0.000	0.000	0.000
18	C	17	GLU	-1	-0.840	-0.917	27.845	-0.045	-0.045	0.000	0.000	0.000	0.000
19	C	18	ALA	0	0.023	0.013	22.791	0.007	0.007	0.000	0.000	0.000	0.000
20	C	19	LYS	1	0.831	0.911	23.842	0.105	0.105	0.000	0.000	0.000	0.000
21	C	20	THR	0	-0.016	-0.015	24.878	0.007	0.007	0.000	0.000	0.000	0.000
22	C	21	VAL	0	0.029	0.033	24.368	0.008	0.008	0.000	0.000	0.000	0.000
23	C	22	LEU	0	-0.026	-0.011	19.814	0.008	0.008	0.000	0.000	0.000	0.000
24	C	23	LYS	1	0.900	0.959	23.320	0.062	0.062	0.000	0.000	0.000	0.000
25	C	24	GLN	0	-0.028	-0.018	25.782	0.005	0.005	0.000	0.000	0.000	0.000
26	C	25	THR	0	-0.065	-0.025	25.121	0.007	0.007	0.000	0.000	0.000	0.000
27	C	26	THR	0	-0.020	-0.035	25.107	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	27	VAL	0	0.052	0.002	21.331	0.001	0.001	0.000	0.000	0.000	0.000
29	C	28	ASP	-1	-0.834	-0.893	23.688	0.049	0.049	0.000	0.000	0.000	0.000
30	C	29	GLN	0	0.026	0.015	26.741	0.001	0.001	0.000	0.000	0.000	0.000
31	C	30	TYR	0	0.051	0.035	20.115	-0.007	-0.007	0.000	0.000	0.000	0.000
32	C	31	ASN	0	-0.079	-0.060	24.369	0.006	0.006	0.000	0.000	0.000	0.000
33	C	32	ILE	0	-0.036	-0.010	26.221	0.001	0.001	0.000	0.000	0.000	0.000
34	C	33	ILE	0	0.045	0.020	24.058	0.000	0.000	0.000	0.000	0.000	0.000
35	C	34	ARG	1	0.899	0.956	20.726	-0.038	-0.038	0.000	0.000	0.000	0.000
36	C	35	LYS	1	0.908	0.951	25.329	-0.054	-0.054	0.000	0.000	0.000	0.000
37	C	36	PHE	0	0.007	0.028	28.474	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	37	ASN	0	0.006	0.003	29.080	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	38	THR	0	0.040	0.019	31.338	0.002	0.002	0.000	0.000	0.000	0.000
40	C	39	SER	0	-0.076	-0.027	32.770	0.002	0.002	0.000	0.000	0.000	0.000
41	C	40	ARG	1	1.018	0.992	34.706	-0.011	-0.011	0.000	0.000	0.000	0.000
42	C	41	ILE	0	-0.009	-0.005	36.157	0.001	0.001	0.000	0.000	0.000	0.000
43	C	42	GLU	-1	-0.783	-0.856	38.062	0.018	0.018	0.000	0.000	0.000	0.000
44	C	43	LYS	1	0.974	0.978	40.111	-0.017	-0.017	0.000	0.000	0.000	0.000
45	C	44	ASN	0	-0.019	-0.017	43.336	0.002	0.002	0.000	0.000	0.000	0.000
46	C	45	PRO	0	0.064	0.024	39.544	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	46	SER	0	0.012	0.011	41.402	0.000	0.000	0.000	0.000	0.000	0.000
48	C	47	LEU	0	0.010	0.012	43.617	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	48	ARG	1	0.885	0.908	40.398	-0.018	-0.018	0.000	0.000	0.000	0.000
50	C	49	MET	0	0.030	0.026	36.251	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	50	LYS	1	0.959	0.972	41.044	-0.026	-0.026	0.000	0.000	0.000	0.000
52	C	51	TRP	0	0.015	0.019	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	52	ALA	0	0.035	0.009	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	53	MET	0	-0.067	-0.031	36.808	0.000	0.000	0.000	0.000	0.000	0.000
55	C	54	CYS	0	-0.030	-0.004	41.199	0.000	0.000	0.000	0.000	0.000	0.000
56	C	55	SER	0	-0.069	-0.027	40.311	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	56	ASN	0	0.033	0.003	40.289	0.003	0.003	0.000	0.000	0.000	0.000
58	C	57	PHE	0	-0.036	-0.038	35.338	0.000	0.000	0.000	0.000	0.000	0.000
59	C	58	PRO	0	-0.010	0.015	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	59	LEU	0	-0.035	-0.011	31.312	0.003	0.003	0.000	0.000	0.000	0.000
61	C	60	ALA	0	0.043	0.020	28.892	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	61	LEU	0	-0.007	0.004	25.808	0.008	0.008	0.000	0.000	0.000	0.000
63	C	62	THR	0	0.006	0.000	19.812	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	63	LYS	1	0.852	0.914	21.417	0.064	0.064	0.000	0.000	0.000	0.000
65	C	64	GLY	0	0.025	0.001	19.139	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	65	ASP	-1	-0.869	-0.931	16.483	-0.108	-0.108	0.000	0.000	0.000	0.000
67	C	66	MET	0	-0.025	-0.024	17.164	0.000	0.000	0.000	0.000	0.000	0.000
68	C	67	ALA	0	0.040	0.026	20.915	0.004	0.004	0.000	0.000	0.000	0.000
69	C	68	ASN	0	-0.025	-0.022	21.765	0.008	0.008	0.000	0.000	0.000	0.000
70	C	69	ARG	1	0.941	0.981	18.583	-0.015	-0.015	0.000	0.000	0.000	0.000
71	C	70	ILE	0	-0.023	0.006	24.875	0.004	0.004	0.000	0.000	0.000	0.000
72	C	71	PRO	0	0.004	0.017	28.041	-0.007	-0.007	0.000	0.000	0.000	0.000
73	C	72	LEU	0	0.007	-0.015	30.816	0.003	0.003	0.000	0.000	0.000	0.000
74	C	73	GLU	-1	-0.890	-0.947	33.074	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	74	TYR	0	0.031	0.002	34.901	0.000	0.000	0.000	0.000	0.000	0.000
76	C	75	LYS	1	0.922	0.963	37.009	-0.006	-0.006	0.000	0.000	0.000	0.000
77	C	76	GLY	0	0.046	0.029	40.432	0.002	0.002	0.000	0.000	0.000	0.000
78	C	77	ILE	0	-0.060	-0.019	38.610	0.000	0.000	0.000	0.000	0.000	0.000
79	C	78	GLN	0	0.031	0.011	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	79	LEU	0	-0.014	0.001	32.761	0.003	0.003	0.000	0.000	0.000	0.000
81	C	80	LYS	1	0.840	0.923	27.380	0.023	0.023	0.000	0.000	0.000	0.000
82	C	81	THR	0	0.030	0.031	33.206	-0.004	-0.004	0.000	0.000	0.000	0.000
83	C	82	ASN	0	0.018	-0.001	32.010	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	83	ALA	0	-0.026	0.007	31.882	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	84	GLU	-1	-0.807	-0.910	27.740	-0.053	-0.053	0.000	0.000	0.000	0.000
86	C	85	ASP	-1	-0.817	-0.918	29.016	0.004	0.004	0.000	0.000	0.000	0.000
87	C	86	ILE	0	-0.045	-0.026	29.297	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	87	GLY	0	-0.018	0.003	28.421	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	88	THR	0	-0.036	-0.048	24.700	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	89	LYS	1	0.869	0.941	24.257	0.042	0.042	0.000	0.000	0.000	0.000
91	C	90	GLY	0	0.018	0.014	25.554	-0.011	-0.011	0.000	0.000	0.000	0.000
92	C	91	GLN	0	0.001	-0.001	26.121	0.002	0.002	0.000	0.000	0.000	0.000
93	C	92	MET	0	0.031	0.025	29.059	0.007	0.007	0.000	0.000	0.000	0.000
94	C	93	CYS	0	-0.046	-0.036	30.934	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	94	SER	0	0.052	0.033	32.977	0.004	0.004	0.000	0.000	0.000	0.000
96	C	95	ILE	0	0.042	-0.002	34.125	0.003	0.003	0.000	0.000	0.000	0.000
97	C	96	ALA	0	0.023	0.011	35.337	0.004	0.004	0.000	0.000	0.000	0.000
98	C	97	ALA	0	0.008	0.013	31.182	0.001	0.001	0.000	0.000	0.000	0.000
99	C	98	VAL	0	0.015	0.003	30.544	0.003	0.003	0.000	0.000	0.000	0.000
100	C	99	THR	0	-0.014	-0.006	31.664	0.005	0.005	0.000	0.000	0.000	0.000
101	C	100	TRP	0	0.043	0.027	27.684	0.003	0.003	0.000	0.000	0.000	0.000
102	C	101	TRP	0	0.016	0.002	22.155	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	102	ASN	0	-0.037	-0.027	28.998	0.009	0.009	0.000	0.000	0.000	0.000
104	C	103	THR	0	-0.060	-0.028	30.826	0.002	0.002	0.000	0.000	0.000	0.000
105	C	104	TYR	0	-0.048	-0.037	30.912	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	105	GLY	0	-0.006	0.019	27.211	-0.005	-0.005	0.000	0.000	0.000	0.000
107	C	106	PRO	0	-0.087	-0.039	21.968	0.000	0.000	0.000	0.000	0.000	0.000
108	C	107	ILE	0	0.039	0.015	24.091	0.007	0.007	0.000	0.000	0.000	0.000
109	C	108	GLY	0	-0.038	-0.012	20.509	0.006	0.006	0.000	0.000	0.000	0.000
110	C	109	ASP	-1	-0.862	-0.930	18.015	0.260	0.260	0.000	0.000	0.000	0.000
111	C	110	THR	0	-0.016	-0.019	20.069	0.011	0.011	0.000	0.000	0.000	0.000
112	C	111	GLU	-1	-0.749	-0.840	19.134	0.261	0.261	0.000	0.000	0.000	0.000
113	C	112	GLY	0	0.019	0.001	19.969	0.031	0.031	0.000	0.000	0.000	0.000
114	C	113	PHE	0	-0.017	-0.010	21.940	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	114	GLU	-1	-0.919	-0.978	24.025	0.133	0.133	0.000	0.000	0.000	0.000
116	C	115	ARG	1	0.722	0.821	20.167	-0.271	-0.271	0.000	0.000	0.000	0.000
117	C	116	VAL	0	-0.026	0.002	20.812	0.000	0.000	0.000	0.000	0.000	0.000
118	C	117	TYR	0	-0.042	-0.032	23.791	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	118	GLU	-1	-0.765	-0.863	27.120	0.149	0.149	0.000	0.000	0.000	0.000
120	C	119	SER	0	-0.005	-0.006	29.114	-0.014	-0.014	0.000	0.000	0.000	0.000
121	C	120	PHE	0	-0.038	-0.050	30.037	-0.010	-0.010	0.000	0.000	0.000	0.000
122	C	121	PHE	0	0.050	0.026	28.758	-0.009	-0.009	0.000	0.000	0.000	0.000
123	C	122	LEU	0	0.039	0.024	32.644	-0.007	-0.007	0.000	0.000	0.000	0.000
124	C	123	ARG	1	0.883	0.955	33.716	-0.098	-0.098	0.000	0.000	0.000	0.000
125	C	124	LYS	1	0.818	0.898	36.612	-0.078	-0.078	0.000	0.000	0.000	0.000
126	C	125	MET	0	0.018	0.029	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	126	ARG	1	0.867	0.893	36.653	-0.087	-0.087	0.000	0.000	0.000	0.000
128	C	127	LEU	0	-0.027	-0.013	41.192	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	128	ASP	-1	-0.819	-0.902	40.117	0.067	0.067	0.000	0.000	0.000	0.000
130	C	129	ASN	0	-0.068	-0.039	42.019	0.000	0.000	0.000	0.000	0.000	0.000
131	C	130	ALA	0	-0.012	0.028	44.669	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	131	THR	0	-0.025	-0.012	47.054	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	132	TRP	0	0.008	-0.010	47.720	0.000	0.000	0.000	0.000	0.000	0.000
134	C	133	GLY	0	0.008	0.002	53.151	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	134	ARG	1	0.959	0.966	56.567	-0.029	-0.029	0.000	0.000	0.000	0.000
136	C	135	ILE	0	0.026	0.024	57.237	0.001	0.001	0.000	0.000	0.000	0.000
137	C	136	THR	0	-0.064	-0.037	59.538	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	137	PHE	0	0.030	-0.001	61.372	0.001	0.001	0.000	0.000	0.000	0.000
139	C	138	GLY	0	0.021	0.012	63.856	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	139	PRO	0	0.003	0.010	63.512	0.001	0.001	0.000	0.000	0.000	0.000
141	C	140	VAL	0	-0.036	-0.019	58.282	0.001	0.001	0.000	0.000	0.000	0.000
142	C	141	GLU	-1	-0.918	-0.948	61.103	0.028	0.028	0.000	0.000	0.000	0.000
143	C	142	ARG	1	0.793	0.890	53.501	-0.034	-0.034	0.000	0.000	0.000	0.000
144	C	143	VAL	0	0.031	0.012	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	144	ARG	1	0.943	0.962	52.927	-0.033	-0.033	0.000	0.000	0.000	0.000
146	C	145	LYS	1	1.004	1.014	50.738	-0.042	-0.042	0.000	0.000	0.000	0.000
147	C	146	ARG	1	0.901	0.950	43.636	-0.052	-0.052	0.000	0.000	0.000	0.000
148	C	147	VAL	0	0.021	0.009	45.599	0.000	0.000	0.000	0.000	0.000	0.000
149	C	148	LEU	0	-0.018	-0.012	38.388	0.000	0.000	0.000	0.000	0.000	0.000
150	C	149	LEU	0	-0.006	-0.011	39.807	-0.001	-0.001	0.000	0.000	0.000	0.000
151	C	150	ASN	0	0.007	-0.006	36.586	0.003	0.003	0.000	0.000	0.000	0.000
152	C	151	PRO	0	0.055	0.040	37.559	0.001	0.001	0.000	0.000	0.000	0.000
153	C	152	LEU	0	-0.065	-0.025	33.737	0.003	0.003	0.000	0.000	0.000	0.000
154	C	153	THR	0	-0.015	-0.025	29.598	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	154	LYS	1	0.896	0.923	31.504	-0.120	-0.120	0.000	0.000	0.000	0.000
156	C	155	GLU	-1	-0.822	-0.865	32.429	0.082	0.082	0.000	0.000	0.000	0.000
157	C	156	MET	0	-0.024	0.001	29.058	0.002	0.002	0.000	0.000	0.000	0.000
158	C	157	PRO	0	0.012	0.008	33.654	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	158	PRO	0	0.020	-0.005	31.453	0.007	0.007	0.000	0.000	0.000	0.000
160	C	159	ASP	-1	-0.872	-0.929	29.639	0.098	0.098	0.000	0.000	0.000	0.000
161	C	160	GLU	-1	-0.845	-0.907	28.515	0.115	0.115	0.000	0.000	0.000	0.000
162	C	161	ALA	0	0.032	0.006	28.016	0.011	0.011	0.000	0.000	0.000	0.000
163	C	162	SER	0	-0.011	0.004	25.320	0.016	0.016	0.000	0.000	0.000	0.000
164	C	163	ASN	0	-0.026	-0.039	23.738	0.017	0.017	0.000	0.000	0.000	0.000
165	C	164	VAL	0	0.032	0.019	23.120	0.017	0.017	0.000	0.000	0.000	0.000
166	C	165	ILE	0	0.003	-0.009	21.066	0.022	0.022	0.000	0.000	0.000	0.000
167	C	166	MET	0	-0.020	0.003	18.215	0.033	0.033	0.000	0.000	0.000	0.000
168	C	167	GLU	-1	-0.852	-0.904	18.124	0.259	0.259	0.000	0.000	0.000	0.000
169	C	168	ILE	0	-0.073	-0.034	18.294	0.035	0.035	0.000	0.000	0.000	0.000
170	C	169	LEU	0	-0.043	-0.016	15.869	0.052	0.052	0.000	0.000	0.000	0.000
171	C	170	PHE	0	-0.038	-0.025	13.804	0.073	0.073	0.000	0.000	0.000	0.000
172	C	171	PRO	0	0.080	0.034	13.511	-0.021	-0.021	0.000	0.000	0.000	0.000
173	C	172	LYS	1	0.895	0.941	8.107	-0.845	-0.845	0.000	0.000	0.000	0.000
174	C	173	GLU	-1	-0.962	-0.980	13.074	0.309	0.309	0.000	0.000	0.000	0.000
175	C	174	ALA	0	-0.018	0.002	16.550	-0.027	-0.027	0.000	0.000	0.000	0.000
176	C	175	GLY	0	-0.017	0.007	19.544	-0.021	-0.021	0.000	0.000	0.000	0.000
177	C	176	ILE	0	-0.036	-0.019	21.613	0.006	0.006	0.000	0.000	0.000	0.000
178	C	177	PRO	0	0.043	0.013	23.313	0.001	0.001	0.000	0.000	0.000	0.000
179	C	178	ARG	1	0.926	0.970	25.262	-0.131	-0.131	0.000	0.000	0.000	0.000
180	C	179	GLU	-1	-0.876	-0.942	28.173	0.089	0.089	0.000	0.000	0.000	0.000
181	C	180	SER	0	0.017	-0.003	27.913	0.002	0.002	0.000	0.000	0.000	0.000
182	C	181	THR	0	-0.025	-0.035	23.708	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	182	TRP	0	0.010	0.007	26.386	0.010	0.010	0.000	0.000	0.000	0.000
184	C	183	ILE	0	-0.001	-0.002	28.855	0.001	0.001	0.000	0.000	0.000	0.000
185	C	184	HIS	0	-0.018	-0.020	27.842	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	185	ARG	1	0.951	0.984	25.828	-0.112	-0.112	0.000	0.000	0.000	0.000
187	C	186	GLU	-1	-0.945	-0.974	25.530	0.143	0.143	0.000	0.000	0.000	0.000
188	C	187	LEU	0	0.009	0.009	26.461	0.006	0.006	0.000	0.000	0.000	0.000
189	C	188	ILE	0	-0.002	-0.009	21.313	0.014	0.014	0.000	0.000	0.000	0.000
190	C	189	LYS	1	0.829	0.904	21.959	-0.176	-0.176	0.000	0.000	0.000	0.000
191	C	190	GLU	-1	-0.859	-0.931	22.171	0.184	0.184	0.000	0.000	0.000	0.000
192	C	191	LYS	1	0.827	0.889	22.314	-0.168	-0.168	0.000	0.000	0.000	0.000
193	C	192	ARG	1	0.868	0.945	13.958	-0.439	-0.439	0.000	0.000	0.000	0.000
194	C	193	GLU	-1	-0.871	-0.919	18.173	0.268	0.268	0.000	0.000	0.000	0.000
195	C	194	LYS	1	0.826	0.912	19.933	-0.156	-0.156	0.000	0.000	0.000	0.000
196	C	195	LEU	0	-0.016	-0.007	18.336	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	196	LYS	1	0.940	0.981	14.198	-0.416	-0.416	0.000	0.000	0.000	0.000
198	C	197	GLY	0	0.010	-0.003	14.399	0.086	0.086	0.000	0.000	0.000	0.000
199	C	198	THR	0	0.017	0.025	15.271	0.007	0.007	0.000	0.000	0.000	0.000
200	C	199	MET	0	0.020	0.006	11.416	0.090	0.090	0.000	0.000	0.000	0.000
201	C	200	ILE	0	-0.034	-0.005	15.318	-0.032	-0.032	0.000	0.000	0.000	0.000
202	C	201	THR	0	0.018	0.000	15.806	0.044	0.044	0.000	0.000	0.000	0.000
203	C	202	PRO	0	0.087	0.030	13.471	-0.036	-0.036	0.000	0.000	0.000	0.000
204	C	203	ILE	0	0.018	0.009	16.608	-0.022	-0.022	0.000	0.000	0.000	0.000
205	C	204	VAL	0	-0.008	-0.006	19.636	-0.023	-0.023	0.000	0.000	0.000	0.000
206	C	205	LEU	0	0.036	0.015	16.988	-0.020	-0.020	0.000	0.000	0.000	0.000
207	C	206	ALA	0	0.005	0.004	20.391	-0.014	-0.014	0.000	0.000	0.000	0.000
208	C	207	TYR	0	0.003	0.001	22.009	-0.022	-0.022	0.000	0.000	0.000	0.000
209	C	208	MET	0	-0.023	-0.007	24.400	-0.020	-0.020	0.000	0.000	0.000	0.000
210	C	209	LEU	0	0.030	0.010	21.325	-0.010	-0.010	0.000	0.000	0.000	0.000
211	C	210	GLU	-1	-0.939	-0.969	25.540	0.112	0.112	0.000	0.000	0.000	0.000
212	C	211	ARG	1	0.742	0.869	27.771	-0.115	-0.115	0.000	0.000	0.000	0.000
213	C	212	GLU	-1	-0.805	-0.857	27.032	0.154	0.154	0.000	0.000	0.000	0.000
214	C	213	LEU	0	0.035	0.017	26.639	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	214	VAL	0	0.020	0.014	29.952	-0.008	-0.008	0.000	0.000	0.000	0.000
216	C	215	ALA	0	0.025	0.024	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
217	C	216	ARG	1	0.909	0.950	32.335	-0.092	-0.092	0.000	0.000	0.000	0.000
218	C	217	ARG	1	0.869	0.898	38.146	-0.072	-0.072	0.000	0.000	0.000	0.000
219	C	218	ARG	1	0.939	0.963	37.769	-0.066	-0.066	0.000	0.000	0.000	0.000
220	C	219	PHE	0	0.020	0.012	44.152	0.000	0.000	0.000	0.000	0.000	0.000
221	C	220	LEU	0	0.014	0.009	45.493	0.000	0.000	0.000	0.000	0.000	0.000
222	C	221	PRO	0	-0.030	-0.006	49.397	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	222	VAL	0	-0.001	-0.004	49.555	0.001	0.001	0.000	0.000	0.000	0.000
224	C	223	ALA	0	0.086	0.047	52.888	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	224	GLY	0	-0.023	-0.004	54.070	0.001	0.001	0.000	0.000	0.000	0.000
226	C	225	ALA	0	0.030	0.017	50.236	0.000	0.000	0.000	0.000	0.000	0.000
227	C	226	THR	0	0.006	-0.013	48.674	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	227	SER	0	-0.027	-0.029	44.459	0.001	0.001	0.000	0.000	0.000	0.000
229	C	228	ALA	0	0.052	0.028	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
230	C	229	GLU	-1	-0.824	-0.892	41.804	0.071	0.071	0.000	0.000	0.000	0.000
231	C	230	PHE	0	-0.017	-0.020	43.332	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	231	ILE	0	-0.036	-0.023	44.178	-0.002	-0.002	0.000	0.000	0.000	0.000
233	C	232	GLU	-1	-0.845	-0.887	39.588	0.075	0.075	0.000	0.000	0.000	0.000
234	C	233	MET	0	0.009	0.010	43.001	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	234	LEU	0	-0.010	0.001	45.924	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	235	HIS	0	-0.036	-0.019	44.351	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	236	CYS	0	-0.001	-0.010	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
238	C	237	LEU	0	-0.013	0.002	49.051	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	238	GLN	0	-0.036	-0.036	52.377	-0.002	-0.002	0.000	0.000	0.000	0.000
240	C	239	GLY	0	0.033	0.029	54.200	0.001	0.001	0.000	0.000	0.000	0.000
241	C	240	GLU	-1	-0.865	-0.938	56.807	0.032	0.032	0.000	0.000	0.000	0.000
242	C	241	ASN	0	-0.026	-0.014	59.732	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	242	TRP	0	0.033	0.027	53.601	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	243	ARG	1	0.902	0.949	55.384	-0.035	-0.035	0.000	0.000	0.000	0.000
245	C	244	GLN	0	-0.009	-0.009	53.579	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	245	ILE	0	-0.036	-0.007	54.291	0.002	0.002	0.000	0.000	0.000	0.000
247	C	246	TYR	0	0.017	0.011	44.810	0.000	0.000	0.000	0.000	0.000	0.000
248	C	247	HIS	0	-0.003	0.004	50.262	0.001	0.001	0.000	0.000	0.000	0.000
249	C	248	PRO	0	0.014	0.011	44.697	0.001	0.001	0.000	0.000	0.000	0.000
250	C	249	GLY	0	0.019	0.018	42.073	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:0:GLY)