FMO DATABASE

FMODB ID: R91Q8

Calculation Name: 5MQC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: C

ChEMBL ID:

UniProt ID: Q9J7C2

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3046178.304185
FMO2-HF: Nuclear repulsion	2944702.437414
FMO2-HF: Total energy	-101475.86677
FMO2-MP2: Total energy	-101775.990098

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:SER)

Summations of interaction energy for fragment #1(C:1: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.
-3.404	-0.416	0.545	-1.557	-1.977	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.024

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	PRO	0	0.037	0.031	2.413	-4.221	-1.226	0.546	-1.554	-1.988	0.004
4	C	4	LEU	0	-0.003	-0.015	5.167	0.451	0.444	-0.001	-0.003	0.011	0.000
5	C	5	LEU	0	0.027	0.004	8.055	0.298	0.298	0.000	0.000	0.000	0.000
6	C	6	PRO	0	-0.025	0.002	10.672	-0.129	-0.129	0.000	0.000	0.000	0.000
7	C	7	ILE	0	0.006	0.005	13.900	0.032	0.032	0.000	0.000	0.000	0.000
8	C	8	ALA	0	0.012	0.007	17.079	0.016	0.016	0.000	0.000	0.000	0.000
9	C	9	ASN	0	0.001	-0.006	18.655	-0.035	-0.035	0.000	0.000	0.000	0.000
10	C	10	PRO	0	0.004	-0.002	22.234	0.004	0.004	0.000	0.000	0.000	0.000
11	C	11	THR	0	0.005	0.009	23.699	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	12	VAL	0	0.008	-0.008	25.807	-0.012	-0.012	0.000	0.000	0.000	0.000
13	C	13	LEU	0	-0.029	0.004	27.106	0.005	0.005	0.000	0.000	0.000	0.000
14	C	14	ARG	1	0.948	0.972	29.549	-0.089	-0.089	0.000	0.000	0.000	0.000
15	C	15	PRO	0	-0.005	0.000	31.769	0.003	0.003	0.000	0.000	0.000	0.000
16	C	16	ALA	0	0.040	0.013	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	17	ASN	0	0.003	-0.005	33.494	0.002	0.002	0.000	0.000	0.000	0.000
18	C	18	THR	0	-0.057	-0.039	35.074	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	19	PHE	0	0.064	0.021	38.382	0.000	0.000	0.000	0.000	0.000	0.000
20	C	20	ALA	0	-0.040	-0.012	41.160	0.000	0.000	0.000	0.000	0.000	0.000
21	C	21	ILE	0	-0.045	-0.010	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	22	THR	0	0.017	0.009	40.985	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	23	ASP	-1	-0.866	-0.920	38.171	0.076	0.076	0.000	0.000	0.000	0.000
24	C	24	THR	0	-0.062	-0.040	32.937	0.002	0.002	0.000	0.000	0.000	0.000
25	C	25	ASN	0	-0.010	-0.036	29.556	0.005	0.005	0.000	0.000	0.000	0.000
26	C	26	ASP	-1	-0.818	-0.878	32.663	0.068	0.068	0.000	0.000	0.000	0.000
27	C	27	MET	0	-0.090	-0.042	29.334	0.008	0.008	0.000	0.000	0.000	0.000
28	C	28	SER	0	-0.056	-0.027	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	29	HIS	0	0.001	0.002	28.803	0.007	0.007	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.004	0.002	31.339	-0.006	-0.006	0.000	0.000	0.000	0.000
31	C	31	LEU	0	-0.025	-0.022	32.617	0.000	0.000	0.000	0.000	0.000	0.000
32	C	32	ALA	0	-0.025	-0.002	34.308	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.010	-0.002	32.281	0.000	0.000	0.000	0.000	0.000	0.000
34	C	34	SER	0	0.014	0.008	29.697	0.002	0.002	0.000	0.000	0.000	0.000
35	C	35	ASN	0	-0.036	-0.027	27.849	-0.011	-0.011	0.000	0.000	0.000	0.000
36	C	36	ASP	-1	-0.862	-0.934	28.525	0.117	0.117	0.000	0.000	0.000	0.000
37	C	37	THR	0	-0.010	-0.001	31.691	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	38	ASN	0	-0.051	-0.031	34.291	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	39	VAL	0	-0.005	0.001	37.298	0.000	0.000	0.000	0.000	0.000	0.000
40	C	40	PRO	0	-0.011	-0.010	39.819	0.001	0.001	0.000	0.000	0.000	0.000
41	C	41	PHE	0	0.037	0.017	41.582	-0.003	-0.003	0.000	0.000	0.000	0.000
42	C	42	VAL	0	-0.010	-0.004	44.419	0.000	0.000	0.000	0.000	0.000	0.000
43	C	43	LYS	1	0.977	0.986	47.630	-0.046	-0.046	0.000	0.000	0.000	0.000
44	C	44	ALA	0	0.003	-0.005	50.514	0.000	0.000	0.000	0.000	0.000	0.000
45	C	45	LEU	0	-0.002	0.009	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	ASP	-1	-0.825	-0.899	54.155	0.033	0.033	0.000	0.000	0.000	0.000
47	C	47	GLY	0	-0.038	-0.011	57.045	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	48	SER	0	-0.109	-0.075	57.836	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	49	GLY	0	-0.013	-0.015	54.868	0.001	0.001	0.000	0.000	0.000	0.000
50	C	50	LEU	0	-0.069	-0.034	54.606	0.001	0.001	0.000	0.000	0.000	0.000
51	C	51	ASP	-1	-0.825	-0.907	51.102	0.044	0.044	0.000	0.000	0.000	0.000
52	C	52	GLU	-1	-0.909	-0.960	53.827	0.038	0.038	0.000	0.000	0.000	0.000
53	C	53	MET	0	-0.036	-0.025	49.594	0.000	0.000	0.000	0.000	0.000	0.000
54	C	54	SER	0	-0.020	0.003	52.616	0.000	0.000	0.000	0.000	0.000	0.000
55	C	55	PHE	0	0.034	-0.002	53.472	-0.002	-0.002	0.000	0.000	0.000	0.000
56	C	56	ASP	-1	-0.880	-0.943	54.604	0.037	0.037	0.000	0.000	0.000	0.000
57	C	57	TYR	0	-0.003	0.009	56.895	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	58	LEU	0	0.027	0.010	56.209	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	59	LYS	1	0.732	0.877	58.035	-0.036	-0.036	0.000	0.000	0.000	0.000
60	C	60	LYS	1	0.794	0.872	61.170	-0.032	-0.032	0.000	0.000	0.000	0.000
61	C	61	ILE	0	0.006	0.018	61.791	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	62	PRO	0	-0.049	-0.010	65.635	0.000	0.000	0.000	0.000	0.000	0.000
63	C	63	GLN	0	0.100	0.051	67.957	0.000	0.000	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.005	0.005	70.622	0.000	0.000	0.000	0.000	0.000	0.000
65	C	65	ILE	0	-0.024	-0.009	71.684	0.000	0.000	0.000	0.000	0.000	0.000
66	C	66	GLN	0	0.008	-0.014	74.505	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	67	SER	0	-0.010	0.002	78.234	0.000	0.000	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.883	0.948	81.631	-0.016	-0.016	0.000	0.000	0.000	0.000
69	C	69	PHE	0	0.018	0.021	84.785	0.000	0.000	0.000	0.000	0.000	0.000
70	C	70	PHE	0	0.000	0.003	88.300	0.000	0.000	0.000	0.000	0.000	0.000
71	C	71	THR	0	0.064	0.022	90.538	0.000	0.000	0.000	0.000	0.000	0.000
72	C	72	THR	0	-0.008	-0.003	94.221	0.000	0.000	0.000	0.000	0.000	0.000
73	C	73	THR	0	-0.025	-0.022	96.508	0.000	0.000	0.000	0.000	0.000	0.000
74	C	74	THR	0	-0.073	-0.009	92.198	0.000	0.000	0.000	0.000	0.000	0.000
75	C	75	LYS	1	0.920	0.946	95.173	-0.011	-0.011	0.000	0.000	0.000	0.000
76	C	76	PRO	0	-0.002	-0.015	94.309	0.000	0.000	0.000	0.000	0.000	0.000
77	C	77	GLN	0	0.004	-0.009	91.633	0.000	0.000	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.823	-0.879	90.927	0.013	0.013	0.000	0.000	0.000	0.000
79	C	79	VAL	0	-0.018	-0.024	85.035	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	LEU	0	0.009	0.011	85.819	0.000	0.000	0.000	0.000	0.000	0.000
81	C	81	PHE	0	0.007	-0.019	77.033	0.000	0.000	0.000	0.000	0.000	0.000
82	C	82	GLN	0	0.014	0.001	80.453	0.000	0.000	0.000	0.000	0.000	0.000
83	C	83	THR	0	-0.020	0.008	74.908	0.000	0.000	0.000	0.000	0.000	0.000
84	C	84	LYS	1	0.853	0.928	72.873	-0.019	-0.019	0.000	0.000	0.000	0.000
85	C	85	VAL	0	-0.017	-0.007	70.261	0.000	0.000	0.000	0.000	0.000	0.000
86	C	86	MET	0	-0.042	-0.009	68.352	0.000	0.000	0.000	0.000	0.000	0.000
87	C	87	PRO	0	0.051	0.040	64.156	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	88	HIS	0	-0.014	0.004	65.115	0.000	0.000	0.000	0.000	0.000	0.000
89	C	89	TYR	0	0.040	0.000	67.058	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	90	PHE	0	0.014	-0.016	69.051	0.001	0.001	0.000	0.000	0.000	0.000
91	C	91	VAL	0	0.005	0.003	69.753	0.000	0.000	0.000	0.000	0.000	0.000
92	C	92	PRO	0	-0.040	-0.021	72.475	0.000	0.000	0.000	0.000	0.000	0.000
93	C	93	GLY	0	0.056	0.031	76.316	0.000	0.000	0.000	0.000	0.000	0.000
94	C	94	GLY	0	-0.052	-0.009	73.229	0.000	0.000	0.000	0.000	0.000	0.000
95	C	95	ASP	-1	-0.843	-0.942	72.075	0.018	0.018	0.000	0.000	0.000	0.000
96	C	96	VAL	0	-0.016	-0.008	68.586	0.000	0.000	0.000	0.000	0.000	0.000
97	C	97	THR	0	-0.026	-0.020	71.990	0.000	0.000	0.000	0.000	0.000	0.000
98	C	98	VAL	0	0.001	0.009	71.112	0.000	0.000	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.010	0.000	74.475	0.000	0.000	0.000	0.000	0.000	0.000
100	C	100	MET	0	-0.060	-0.039	71.992	0.000	0.000	0.000	0.000	0.000	0.000
101	C	101	ASP	-1	-0.795	-0.881	76.291	0.010	0.010	0.000	0.000	0.000	0.000
102	C	102	LYS	1	0.744	0.840	79.361	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	103	ASP	-1	-0.841	-0.913	82.619	0.010	0.010	0.000	0.000	0.000	0.000
104	C	104	ILE	0	-0.034	0.004	78.366	0.000	0.000	0.000	0.000	0.000	0.000
105	C	105	THR	0	0.021	0.003	78.336	0.000	0.000	0.000	0.000	0.000	0.000
106	C	106	ARG	1	0.909	0.958	71.776	-0.015	-0.015	0.000	0.000	0.000	0.000
107	C	107	THR	0	0.027	0.012	74.987	0.000	0.000	0.000	0.000	0.000	0.000
108	C	108	ILE	0	-0.067	-0.024	68.339	0.000	0.000	0.000	0.000	0.000	0.000
109	C	109	TRP	0	0.005	0.009	71.752	0.000	0.000	0.000	0.000	0.000	0.000
110	C	110	GLN	0	0.032	0.021	66.426	0.000	0.000	0.000	0.000	0.000	0.000
111	C	111	PRO	0	-0.017	-0.002	64.333	0.000	0.000	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.021	-0.016	67.091	0.000	0.000	0.000	0.000	0.000	0.000
113	C	113	HIS	0	0.014	-0.007	61.909	0.000	0.000	0.000	0.000	0.000	0.000
114	C	114	LEU	0	0.052	0.028	62.856	0.001	0.001	0.000	0.000	0.000	0.000
115	C	115	ALA	0	-0.017	-0.001	62.547	0.001	0.001	0.000	0.000	0.000	0.000
116	C	116	TYR	0	-0.002	-0.001	57.885	0.000	0.000	0.000	0.000	0.000	0.000
117	C	117	ILE	0	0.019	0.036	57.519	0.001	0.001	0.000	0.000	0.000	0.000
118	C	118	THR	0	-0.044	-0.048	57.576	0.001	0.001	0.000	0.000	0.000	0.000
119	C	119	SER	0	-0.052	-0.034	59.121	0.000	0.000	0.000	0.000	0.000	0.000
120	C	120	MET	0	0.029	0.012	53.390	0.000	0.000	0.000	0.000	0.000	0.000
121	C	121	PHE	0	-0.017	-0.003	52.016	0.001	0.001	0.000	0.000	0.000	0.000
122	C	122	LYS	1	0.943	0.992	56.011	-0.032	-0.032	0.000	0.000	0.000	0.000
123	C	123	TYR	0	-0.048	-0.045	56.613	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	124	TRP	0	0.041	0.026	58.261	0.001	0.001	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.012	-0.028	59.268	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	126	GLY	0	0.080	0.056	61.667	0.001	0.001	0.000	0.000	0.000	0.000
127	C	127	SER	0	-0.107	-0.085	63.361	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	128	LEU	0	-0.002	0.001	65.845	0.000	0.000	0.000	0.000	0.000	0.000
129	C	129	VAL	0	-0.019	-0.011	68.376	0.000	0.000	0.000	0.000	0.000	0.000
130	C	130	TYR	0	-0.027	-0.013	70.627	0.000	0.000	0.000	0.000	0.000	0.000
131	C	131	THR	0	-0.016	-0.025	73.828	0.000	0.000	0.000	0.000	0.000	0.000
132	C	132	PHE	0	-0.023	-0.028	75.832	0.000	0.000	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.866	0.911	75.861	-0.020	-0.020	0.000	0.000	0.000	0.000
134	C	134	PHE	0	-0.019	-0.014	81.224	0.000	0.000	0.000	0.000	0.000	0.000
135	C	135	VAL	0	0.011	0.014	83.796	0.000	0.000	0.000	0.000	0.000	0.000
136	C	136	LYS	1	0.781	0.893	86.293	-0.015	-0.015	0.000	0.000	0.000	0.000
137	C	137	THR	0	0.005	-0.006	89.127	0.000	0.000	0.000	0.000	0.000	0.000
138	C	138	ASP	-1	-0.865	-0.931	90.654	0.015	0.015	0.000	0.000	0.000	0.000
139	C	139	TYR	0	-0.040	-0.026	92.802	0.000	0.000	0.000	0.000	0.000	0.000
140	C	140	HIS	0	0.020	0.031	92.749	0.000	0.000	0.000	0.000	0.000	0.000
141	C	141	SER	0	0.020	-0.005	93.521	0.000	0.000	0.000	0.000	0.000	0.000
142	C	142	GLY	0	-0.009	-0.011	92.202	0.000	0.000	0.000	0.000	0.000	0.000
143	C	143	ARG	1	0.827	0.909	90.185	-0.014	-0.014	0.000	0.000	0.000	0.000
144	C	144	VAL	0	0.051	0.027	85.201	0.000	0.000	0.000	0.000	0.000	0.000
145	C	145	GLU	-1	-0.796	-0.881	85.382	0.016	0.016	0.000	0.000	0.000	0.000
146	C	146	VAL	0	0.000	0.010	79.236	0.000	0.000	0.000	0.000	0.000	0.000
147	C	147	SER	0	-0.008	-0.001	81.203	0.000	0.000	0.000	0.000	0.000	0.000
148	C	148	PHE	0	0.035	0.006	72.336	0.000	0.000	0.000	0.000	0.000	0.000
149	C	149	HIS	0	-0.009	-0.005	78.098	0.000	0.000	0.000	0.000	0.000	0.000
150	C	150	PRO	0	-0.026	-0.002	73.912	0.000	0.000	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.065	0.010	71.228	0.000	0.000	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.006	0.010	75.361	0.000	0.000	0.000	0.000	0.000	0.000
153	C	153	ASP	-1	-0.759	-0.868	78.065	0.017	0.017	0.000	0.000	0.000	0.000
154	C	154	TYR	0	0.041	0.018	80.561	0.000	0.000	0.000	0.000	0.000	0.000
155	C	155	THR	0	-0.019	-0.024	83.606	0.000	0.000	0.000	0.000	0.000	0.000
156	C	156	THR	0	0.032	0.007	86.428	0.000	0.000	0.000	0.000	0.000	0.000
157	C	157	GLY	0	0.003	-0.002	88.603	0.000	0.000	0.000	0.000	0.000	0.000
158	C	158	THR	0	-0.033	0.006	84.082	0.000	0.000	0.000	0.000	0.000	0.000
159	C	159	TYR	0	0.009	0.012	87.151	0.000	0.000	0.000	0.000	0.000	0.000
160	C	160	SER	0	-0.005	-0.049	85.108	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	ASP	-1	-0.843	-0.922	85.182	0.015	0.015	0.000	0.000	0.000	0.000
162	C	162	TYR	0	-0.028	-0.001	83.338	0.000	0.000	0.000	0.000	0.000	0.000
163	C	163	THR	0	-0.036	-0.004	80.224	0.000	0.000	0.000	0.000	0.000	0.000
164	C	164	TYR	0	0.015	0.000	76.454	0.000	0.000	0.000	0.000	0.000	0.000
165	C	165	ARG	1	0.820	0.886	80.074	-0.016	-0.016	0.000	0.000	0.000	0.000
166	C	166	ILE	0	-0.021	-0.003	78.881	0.000	0.000	0.000	0.000	0.000	0.000
167	C	167	ILE	0	-0.002	0.002	83.266	0.000	0.000	0.000	0.000	0.000	0.000
168	C	168	VAL	0	0.009	0.011	84.237	0.000	0.000	0.000	0.000	0.000	0.000
169	C	169	ASP	-1	-0.794	-0.866	86.672	0.014	0.014	0.000	0.000	0.000	0.000
170	C	170	LEU	0	-0.018	-0.011	85.528	0.000	0.000	0.000	0.000	0.000	0.000
171	C	171	ARG	1	0.871	0.902	89.595	-0.014	-0.014	0.000	0.000	0.000	0.000
172	C	172	GLU	-1	-0.841	-0.922	89.922	0.015	0.015	0.000	0.000	0.000	0.000
173	C	173	LYS	1	0.903	0.964	85.351	-0.016	-0.016	0.000	0.000	0.000	0.000
174	C	174	SER	0	0.065	0.022	84.400	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	GLU	-1	-0.865	-0.934	78.559	0.019	0.019	0.000	0.000	0.000	0.000
176	C	176	PHE	0	-0.016	-0.021	79.223	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	SER	0	0.025	0.030	73.739	0.000	0.000	0.000	0.000	0.000	0.000
178	C	178	VAL	0	-0.010	0.014	75.084	0.000	0.000	0.000	0.000	0.000	0.000
179	C	179	THR	0	0.047	0.014	68.846	0.000	0.000	0.000	0.000	0.000	0.000
180	C	180	ILE	0	-0.060	-0.026	71.533	0.000	0.000	0.000	0.000	0.000	0.000
181	C	181	PRO	0	0.032	-0.002	69.031	0.001	0.001	0.000	0.000	0.000	0.000
182	C	182	PHE	0	0.024	0.026	64.319	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	183	ILE	0	-0.029	-0.016	67.605	0.000	0.000	0.000	0.000	0.000	0.000
184	C	184	SER	0	-0.012	-0.029	65.964	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	185	PRO	0	-0.004	0.001	67.547	0.000	0.000	0.000	0.000	0.000	0.000
186	C	186	VAL	0	-0.040	-0.002	62.313	0.001	0.001	0.000	0.000	0.000	0.000
187	C	187	PRO	0	0.035	0.015	59.700	0.000	0.000	0.000	0.000	0.000	0.000
188	C	188	TYR	0	0.044	0.014	55.810	0.001	0.001	0.000	0.000	0.000	0.000
189	C	189	LYS	1	0.790	0.901	61.457	-0.024	-0.024	0.000	0.000	0.000	0.000
190	C	190	ARG	1	0.693	0.801	60.773	-0.025	-0.025	0.000	0.000	0.000	0.000
191	C	191	ILE	0	0.020	0.017	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	192	SER	0	0.009	-0.005	63.030	0.000	0.000	0.000	0.000	0.000	0.000
193	C	193	ARG	1	1.015	1.016	65.453	-0.018	-0.018	0.000	0.000	0.000	0.000
194	C	194	PRO	0	-0.036	0.003	67.570	0.000	0.000	0.000	0.000	0.000	0.000
195	C	195	ASP	-1	-0.791	-0.892	70.277	0.018	0.018	0.000	0.000	0.000	0.000
196	C	196	TRP	0	0.027	0.004	73.901	0.000	0.000	0.000	0.000	0.000	0.000
197	C	197	ASP	-1	-0.917	-0.947	76.674	0.016	0.016	0.000	0.000	0.000	0.000
198	C	198	LYS	1	0.789	0.882	74.933	-0.017	-0.017	0.000	0.000	0.000	0.000
199	C	199	PRO	0	-0.009	0.001	77.905	0.000	0.000	0.000	0.000	0.000	0.000
200	C	200	TYR	0	0.047	0.010	71.690	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.050	-0.034	74.840	0.000	0.000	0.000	0.000	0.000	0.000
202	C	202	LYS	1	0.845	0.924	74.831	-0.016	-0.016	0.000	0.000	0.000	0.000
203	C	203	TYR	0	0.046	0.001	70.707	0.000	0.000	0.000	0.000	0.000	0.000
204	C	204	ALA	0	0.064	0.041	71.073	0.001	0.001	0.000	0.000	0.000	0.000
205	C	205	HIS	0	-0.023	-0.012	63.017	0.000	0.000	0.000	0.000	0.000	0.000
206	C	206	ALA	0	0.024	0.012	66.121	0.001	0.001	0.000	0.000	0.000	0.000
207	C	207	SER	0	-0.033	-0.022	67.415	0.000	0.000	0.000	0.000	0.000	0.000
208	C	208	THR	0	-0.003	-0.002	68.089	0.000	0.000	0.000	0.000	0.000	0.000
209	C	209	GLY	0	0.080	0.046	70.429	0.000	0.000	0.000	0.000	0.000	0.000
210	C	210	THR	0	-0.052	-0.010	74.214	0.000	0.000	0.000	0.000	0.000	0.000
211	C	211	LEU	0	-0.005	0.005	75.821	0.000	0.000	0.000	0.000	0.000	0.000
212	C	212	VAL	0	-0.045	-0.027	78.000	0.000	0.000	0.000	0.000	0.000	0.000
213	C	213	LEU	0	-0.004	0.015	81.571	0.000	0.000	0.000	0.000	0.000	0.000
214	C	214	LYS	1	0.844	0.922	83.391	-0.015	-0.015	0.000	0.000	0.000	0.000
215	C	215	ALA	0	0.053	0.043	87.024	0.000	0.000	0.000	0.000	0.000	0.000
216	C	216	LEU	0	-0.020	-0.022	89.880	0.000	0.000	0.000	0.000	0.000	0.000
217	C	217	THR	0	-0.094	-0.048	92.306	0.000	0.000	0.000	0.000	0.000	0.000
218	C	218	SER	0	0.020	0.037	93.927	0.000	0.000	0.000	0.000	0.000	0.000
219	C	219	LEU	0	0.030	0.032	92.221	0.000	0.000	0.000	0.000	0.000	0.000
220	C	220	LYS	1	0.819	0.899	95.511	-0.012	-0.012	0.000	0.000	0.000	0.000
221	C	221	ALA	0	0.097	0.025	97.173	0.000	0.000	0.000	0.000	0.000	0.000
222	C	222	THR	0	-0.009	0.005	99.196	0.000	0.000	0.000	0.000	0.000	0.000
223	C	223	ASN	0	0.051	0.022	101.213	0.000	0.000	0.000	0.000	0.000	0.000
224	C	224	THR	0	-0.015	-0.005	102.425	0.000	0.000	0.000	0.000	0.000	0.000
225	C	225	VAL	0	-0.006	0.004	100.408	0.000	0.000	0.000	0.000	0.000	0.000
226	C	226	VAL	0	-0.008	0.015	96.194	0.000	0.000	0.000	0.000	0.000	0.000
227	C	227	SER	0	-0.006	0.007	93.669	0.000	0.000	0.000	0.000	0.000	0.000
228	C	228	ASN	0	0.005	-0.028	96.772	0.000	0.000	0.000	0.000	0.000	0.000
229	C	229	SER	0	-0.017	-0.013	91.316	0.000	0.000	0.000	0.000	0.000	0.000
230	C	230	VAL	0	0.036	0.021	88.246	0.000	0.000	0.000	0.000	0.000	0.000
231	C	231	GLU	-1	-0.884	-0.942	84.130	0.015	0.015	0.000	0.000	0.000	0.000
232	C	232	ILE	0	-0.062	-0.038	82.144	0.000	0.000	0.000	0.000	0.000	0.000
233	C	233	LEU	0	0.046	0.017	79.557	0.000	0.000	0.000	0.000	0.000	0.000
234	C	234	ILE	0	0.005	0.014	75.860	0.000	0.000	0.000	0.000	0.000	0.000
235	C	235	GLU	-1	-0.865	-0.922	72.846	0.020	0.020	0.000	0.000	0.000	0.000
236	C	236	VAL	0	-0.049	-0.027	68.948	0.000	0.000	0.000	0.000	0.000	0.000
237	C	237	ASN	0	-0.011	-0.019	66.676	0.001	0.001	0.000	0.000	0.000	0.000
238	C	238	ALA	0	0.046	0.019	63.516	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	239	GLY	0	0.017	0.018	63.675	0.001	0.001	0.000	0.000	0.000	0.000
240	C	240	ASP	-1	-0.831	-0.908	61.748	0.033	0.033	0.000	0.000	0.000	0.000
241	C	241	ASP	-1	-0.812	-0.868	60.139	0.031	0.031	0.000	0.000	0.000	0.000
242	C	242	PHE	0	-0.043	-0.012	60.283	0.000	0.000	0.000	0.000	0.000	0.000
243	C	243	ASN	0	0.060	0.029	54.399	0.002	0.002	0.000	0.000	0.000	0.000
244	C	244	VAL	0	0.012	-0.005	55.954	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	245	ILE	0	-0.007	0.015	53.368	0.002	0.002	0.000	0.000	0.000	0.000
246	C	246	ALA	0	-0.012	-0.028	52.155	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	247	PRO	0	0.041	0.023	49.489	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	248	ILE	0	-0.032	-0.020	50.486	0.001	0.001	0.000	0.000	0.000	0.000
249	C	249	GLU	-1	-0.823	-0.868	52.984	0.026	0.026	0.000	0.000	0.000	0.000
250	C	250	ASN	0	0.022	0.006	54.012	0.001	0.001	0.000	0.000	0.000	0.000
251	C	251	ILE	0	-0.052	-0.001	57.969	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	252	PHE	0	-0.010	-0.021	60.526	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	253	PHE	0	0.015	0.017	57.133	0.001	0.001	0.000	0.000	0.000	0.000
254	C	254	PRO	0	0.001	0.013	57.404	-0.001	-0.001	0.000	0.000	0.000	0.000
255	C	255	PHE	0	-0.023	-0.015	59.256	0.000	0.000	0.000	0.000	0.000	0.000
256	C	256	SER	0	0.034	0.021	59.229	0.000	0.000	0.000	0.000	0.000	0.000
257	C	257	LEU	0	-0.013	-0.014	61.217	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	258	SER	0	0.026	0.010	63.033	0.001	0.001	0.000	0.000	0.000	0.000
259	C	259	PRO	0	-0.037	-0.011	63.508	0.000	0.000	0.000	0.000	0.000	0.000
260	C	260	GLY	0	0.015	0.007	66.481	-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:1:SER)