FMO DATABASE

FMODB ID: 49NQN

Calculation Name: 5MQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: A

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	280
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3443081.372614
FMO2-HF: Nuclear repulsion	3334679.028964
FMO2-HF: Total energy	-108402.34365
FMO2-MP2: Total energy	-108722.521098

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:1:SER)

Summations of interaction energy for fragment #1(A: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.
-22.987	-14.07	6.046	-7.552	-7.411	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.010

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	3	SER	0	-0.026	-0.005	2.389	-7.275	-2.018	1.128	-3.224	-3.161	0.029
4	A	4	GLY	0	0.001	-0.011	2.493	-6.578	-5.072	0.804	-1.167	-1.143	-0.013
5	A	5	THR	0	-0.008	-0.004	5.054	0.465	0.511	-0.001	-0.005	-0.040	0.000
6	A	6	GLU	-1	-0.924	-0.946	7.292	-1.221	-1.221	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.012	-0.020	7.925	-0.360	-0.360	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.026	0.000	4.111	-1.522	-1.576	-0.001	-0.059	0.114	0.000
9	A	9	ASN	0	0.008	0.018	7.667	-0.280	-0.280	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.006	0.019	10.385	0.282	0.282	0.000	0.000	0.000	0.000
11	A	11	ARG	1	1.030	1.006	13.486	0.436	0.436	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.027	-0.022	15.917	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.046	0.013	10.734	0.120	0.120	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.013	-0.002	12.712	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.118	-0.051	13.990	0.071	0.071	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.040	-0.008	14.447	0.079	0.079	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.049	-0.030	9.407	0.066	0.066	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.815	-0.853	10.943	-0.903	-0.903	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.035	-0.035	6.879	-0.247	-0.247	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.820	-0.895	2.331	-5.019	-3.319	3.988	-2.923	-2.765	-0.029
21	A	21	SER	0	0.065	0.049	6.067	0.329	0.329	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.030	0.004	7.852	0.101	0.101	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.067	-0.052	9.558	0.204	0.204	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.787	0.877	2.721	-1.442	-0.980	0.128	-0.174	-0.416	0.001
25	A	25	SER	0	0.015	0.007	8.589	0.056	0.056	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.855	-0.929	11.068	-0.413	-0.413	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.084	-0.030	11.687	0.069	0.069	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.111	-0.074	13.170	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.000	-0.002	17.109	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.003	0.003	20.771	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.022	-0.001	23.414	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.054	0.018	25.625	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.010	-0.001	28.807	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.035	-0.026	30.490	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.055	-0.023	31.811	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.012	-0.002	30.780	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.000	0.003	33.351	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.002	0.019	35.214	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.989	-0.990	35.320	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.004	-0.015	30.150	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.001	0.006	29.397	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.003	-0.002	28.207	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.047	0.015	28.489	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.091	0.032	28.514	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.844	0.907	32.874	0.174	0.174	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.001	-0.017	34.946	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.022	0.023	34.265	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.004	0.000	36.660	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.806	0.917	39.045	0.119	0.119	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.912	0.977	39.746	0.104	0.104	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.020	0.007	42.775	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.006	0.011	43.197	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.050	0.006	46.627	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.855	0.949	45.762	0.085	0.085	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.869	0.942	48.944	0.062	0.062	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.013	0.009	52.197	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.101	-0.064	55.883	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.049	0.009	59.037	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.018	0.001	59.939	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.014	0.009	62.194	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.061	0.020	65.094	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.886	0.945	67.365	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.883	0.952	65.127	0.046	0.046	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.035	-0.001	67.983	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.047	-0.040	64.099	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.762	-0.843	59.107	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.033	-0.008	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.021	0.007	53.206	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.764	-0.893	50.412	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.002	0.006	49.060	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.014	0.012	46.373	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.016	-0.001	46.039	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.030	-0.025	47.126	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.019	0.001	41.312	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.794	-0.865	41.942	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.038	-0.009	40.894	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.080	-0.028	42.908	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.891	0.919	44.927	0.087	0.087	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.006	0.018	43.284	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.842	-0.913	46.492	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.022	-0.022	47.800	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.018	-0.004	50.674	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.010	0.005	53.805	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.049	0.013	53.287	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.026	0.007	58.417	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.795	-0.878	61.606	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.004	-0.035	63.110	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.845	-0.888	66.064	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.006	-0.012	64.028	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.790	0.894	64.873	0.026	0.026	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.800	-0.888	59.316	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.039	-0.023	57.830	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.841	0.908	55.008	0.033	0.033	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.028	-0.002	51.683	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.037	0.034	49.728	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.006	-0.013	44.959	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.000	0.004	48.820	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.007	0.012	42.888	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.013	0.009	49.827	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.012	-0.010	52.931	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.056	-0.042	49.206	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.016	0.007	46.793	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.004	0.001	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.050	-0.027	42.950	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.012	-0.032	38.290	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.002	-0.003	38.673	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.016	-0.024	39.060	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.001	0.016	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.024	-0.015	33.506	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.011	0.004	34.713	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.773	-0.886	36.532	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.032	0.008	28.849	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.018	-0.018	29.802	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.012	0.019	33.829	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.031	-0.019	35.917	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.042	-0.046	37.280	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.865	0.922	37.543	0.137	0.137	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.048	0.031	41.004	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.005	-0.004	43.731	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.022	0.010	45.335	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.770	0.869	45.683	0.091	0.091	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.004	0.002	48.797	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.893	0.961	49.123	0.075	0.075	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.011	-0.001	53.553	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.023	0.011	55.955	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.033	0.010	58.380	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.789	-0.891	61.894	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.978	0.958	64.674	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.004	-0.001	67.576	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.038	-0.007	65.262	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.857	-0.930	67.829	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.052	-0.042	66.312	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.023	-0.001	60.546	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.806	0.914	62.810	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.001	0.009	57.978	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.011	-0.033	59.806	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.012	0.015	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.009	-0.009	57.719	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.078	0.034	56.633	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.058	0.001	53.934	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.043	-0.047	56.885	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.003	0.007	59.328	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.010	-0.004	56.520	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.027	0.011	60.443	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.066	-0.036	62.966	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.892	-0.937	63.811	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.059	-0.023	65.103	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.007	0.009	62.693	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.014	-0.011	64.601	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.016	0.010	65.820	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.058	-0.025	67.634	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.025	-0.006	63.416	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.034	0.012	66.734	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.004	0.008	63.736	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.021	0.009	61.146	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.015	0.001	57.804	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.011	0.012	60.903	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.004	0.003	59.579	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.009	-0.014	61.504	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.798	-0.878	59.091	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.013	-0.006	62.772	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.038	0.025	61.838	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.064	-0.031	64.412	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.051	-0.022	65.345	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.732	0.849	56.595	0.054	0.054	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.012	0.018	61.142	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.023	-0.011	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.033	0.019	57.991	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.878	-0.937	53.057	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.039	0.011	54.089	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.024	0.005	47.938	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.016	-0.003	50.835	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.024	-0.010	49.611	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.024	0.005	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.025	-0.021	48.202	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.048	0.008	47.148	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.003	0.014	48.679	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	CYS	0	-0.053	-0.011	43.571	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.048	0.023	39.113	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.007	-0.001	39.109	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.056	0.041	41.146	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.053	0.017	41.247	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.046	-0.034	38.281	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.836	0.919	36.427	0.141	0.141	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.025	-0.001	43.556	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.009	-0.017	44.414	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.050	0.023	46.267	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.887	-0.926	46.539	-0.089	-0.089	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.022	-0.039	48.620	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.047	0.005	50.004	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.012	-0.013	46.499	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.007	-0.014	49.134	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.018	0.001	44.121	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.047	-0.027	45.668	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.033	0.015	47.264	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.866	0.954	49.720	0.074	0.074	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.035	-0.014	51.183	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.031	0.008	53.808	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.042	0.002	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.802	-0.874	57.002	-0.050	-0.050	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.021	0.017	56.538	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.035	-0.009	60.867	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.006	0.011	64.064	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.012	0.023	66.414	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.072	0.029	69.861	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.007	0.002	69.066	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.020	-0.040	65.836	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.047	-0.019	64.924	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.016	0.003	61.705	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.812	0.917	59.287	0.048	0.048	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.019	0.022	55.799	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.024	-0.053	53.066	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.021	0.010	49.920	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.005	0.009	45.675	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.057	0.003	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.001	0.012	41.391	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.048	0.007	43.379	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.814	-0.909	42.889	-0.102	-0.102	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.901	-0.950	41.519	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.063	0.002	40.213	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.816	-0.887	35.473	-0.166	-0.166	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.015	0.006	34.660	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.014	0.007	33.789	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.004	-0.006	30.421	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.002	0.004	25.872	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.028	-0.016	29.489	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.003	0.004	28.726	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.033	-0.010	28.579	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.041	0.028	31.154	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.025	0.016	34.431	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	CYS	0	-0.064	-0.037	34.990	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.028	0.012	37.478	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.013	0.012	35.396	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.061	0.026	39.157	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.008	0.004	40.113	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.024	-0.033	41.400	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.018	-0.015	44.262	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.022	-0.010	46.353	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.033	-0.007	42.673	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.012	-0.003	48.221	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.002	0.013	51.618	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.892	0.938	53.791	0.028	0.028	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.005	0.004	57.429	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.823	0.907	60.308	0.023	0.023	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.006	0.004	62.395	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.033	0.006	61.393	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.763	0.883	55.535	0.037	0.037	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.027	0.016	53.405	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.045	-0.055	50.727	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.852	-0.912	45.566	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.001	0.019	44.361	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.795	0.853	48.045	0.053	0.053	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.031	-0.026	49.847	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.729	-0.820	51.953	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.011	-0.008	53.700	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.004	-0.022	48.116	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.784	-0.893	50.749	-0.062	-0.062	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.043	-0.016	53.376	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.029	-0.024	53.722	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.814	0.912	47.477	0.065	0.065	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.878	-0.946	54.120	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.037	-0.009	55.216	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	GLN	0	0.023	0.027	51.613	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.742	-0.842	55.803	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.014	-0.017	56.426	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.071	-0.017	57.389	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.002	-0.008	58.462	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.013	-0.006	56.097	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.070	-0.027	58.784	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.047	-0.037	58.063	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.018	0.009	54.501	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.860	0.920	49.024	0.067	0.067	0.000	0.000	0.000	0.000
273	A	273	SER	0	0.001	-0.017	48.878	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.078	-0.031	43.456	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.928	-0.958	45.723	-0.075	-0.075	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.935	-0.978	41.460	-0.099	-0.099	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.003	-0.005	42.015	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ASP	-1	-0.840	-0.903	44.436	-0.069	-0.069	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.086	-0.032	38.402	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.024	-0.006	37.811	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)