FMO DATABASE

FMODB ID: G52G1

Calculation Name: 2UVK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2UVK

Chain ID: A

ChEMBL ID:

UniProt ID: P39371

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5309977.413203
FMO2-HF: Nuclear repulsion	5179900.567209
FMO2-HF: Total energy	-130076.845995
FMO2-MP2: Total energy	-130464.569538

3D Structure Molmil

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.
-57.726	-73.369	54.776	-22.025	-17.108	0.018

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 : -0.002 / q_NPA : 0.023

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	LEU	0	-0.027	-0.009	2.637	-3.753	-0.532	0.204	-1.750	-1.674	0.011
4	A	4	PRO	0	-0.001	-0.001	1.708	-15.093	-20.840	13.073	-4.686	-2.640	-0.043
5	A	5	GLU	-1	-0.804	-0.876	2.511	-8.137	-6.129	2.294	-1.836	-2.467	-0.021
6	A	6	THR	0	-0.043	-0.034	4.453	0.650	0.699	-0.001	-0.004	-0.045	0.000
7	A	7	PRO	0	-0.049	-0.032	7.317	0.043	0.043	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.009	0.020	10.571	0.066	0.066	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.030	0.010	10.410	0.054	0.054	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.024	0.020	9.611	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.868	0.916	11.164	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.069	-0.052	13.960	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.035	0.037	15.130	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.033	-0.031	15.911	0.096	0.096	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.044	-0.004	14.272	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.056	-0.013	15.067	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.006	-0.010	13.726	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.887	-0.929	16.322	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.042	-0.034	18.339	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.803	-0.876	16.211	-0.250	-0.250	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.056	-0.016	14.387	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.020	0.015	10.086	0.106	0.106	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.012	-0.019	12.924	-0.160	-0.160	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.019	-0.006	9.016	0.115	0.115	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.055	0.013	13.332	-0.120	-0.120	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.033	0.004	15.479	0.081	0.081	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.068	0.038	16.246	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.066	-0.056	14.293	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.021	0.003	14.184	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.002	-0.004	16.163	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.002	-0.014	20.008	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.005	0.013	16.688	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.032	0.002	15.948	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.002	-0.005	12.131	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.943	0.979	13.217	0.506	0.506	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.010	0.002	7.384	-0.179	-0.179	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.789	-0.888	11.694	-0.556	-0.556	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.062	-0.053	10.010	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.004	-0.018	12.036	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.031	-0.002	13.071	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.941	0.961	12.615	0.728	0.728	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.864	-0.913	12.029	-1.771	-1.771	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.868	0.947	7.902	1.605	1.605	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.839	0.888	9.156	1.151	1.151	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.002	-0.009	5.487	0.731	0.731	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.026	-0.003	10.637	0.069	0.069	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.020	0.001	14.461	0.076	0.076	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.059	-0.024	16.257	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.017	-0.007	19.089	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	0.005	21.420	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.003	0.001	21.771	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.001	-0.004	23.552	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.010	-0.008	26.430	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.027	0.024	26.620	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.002	-0.025	22.580	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.748	0.856	21.972	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.795	-0.903	20.101	0.222	0.222	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.052	-0.035	19.947	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.061	0.027	21.135	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.021	-0.012	20.508	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.002	-0.013	18.537	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.004	0.008	21.216	0.031	0.031	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.008	-0.003	20.622	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.007	0.007	22.711	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.852	-0.925	26.260	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.002	0.010	25.103	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.092	-0.057	25.217	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.034	0.030	19.280	0.016	0.016	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.003	-0.007	22.974	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.000	-0.007	21.240	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.014	-0.015	23.834	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.047	0.031	25.090	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.015	0.006	24.489	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.038	-0.022	24.446	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.026	0.005	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.795	0.888	27.370	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.018	0.003	30.287	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.043	-0.064	33.684	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.847	-0.880	36.106	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.007	0.009	33.449	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.031	0.024	33.242	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.064	-0.036	28.735	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.034	30.526	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.012	-0.006	29.502	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.037	-0.003	28.796	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.023	0.005	30.320	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.744	-0.826	29.611	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.036	0.017	28.187	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.041	-0.020	26.015	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.900	0.944	26.161	0.078	0.078	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.009	-0.008	20.678	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.044	0.021	24.738	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.027	0.000	21.048	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.840	0.919	22.853	0.109	0.109	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.005	0.001	25.892	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.023	0.049	21.909	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.032	0.006	24.345	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.021	-0.017	20.590	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.024	-0.010	27.005	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.897	0.948	29.413	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.033	-0.014	30.211	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.019	-0.005	33.060	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.038	-0.040	33.349	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.003	-0.009	34.708	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.020	0.026	32.570	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.006	-0.016	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.005	0.002	34.369	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.016	-0.011	32.614	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.061	-0.015	27.897	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.074	0.024	25.960	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.026	23.686	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.014	0.008	24.763	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.011	0.003	22.647	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.007	-0.002	23.062	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.011	0.011	22.864	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.001	-0.001	23.984	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.009	-0.014	26.306	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.001	-0.007	29.446	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.042	0.032	30.372	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.839	0.909	30.634	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.016	0.006	27.255	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.018	-0.006	28.352	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.029	-0.026	27.435	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.031	-0.031	28.114	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.072	0.045	27.924	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.001	-0.011	27.951	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.047	-0.022	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.012	0.009	30.867	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.036	0.009	33.582	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.015	0.007	34.553	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.006	0.010	35.996	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.016	-0.009	28.276	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.040	0.008	33.717	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.095	0.054	35.328	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.032	-0.018	32.238	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.003	-0.026	29.594	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.947	-0.970	35.495	0.046	0.046	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.893	-0.949	38.975	0.064	0.064	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.068	-0.047	34.938	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.065	-0.028	37.920	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.943	-0.966	39.220	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.032	-0.011	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.023	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.859	0.917	39.526	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.818	-0.883	41.600	0.052	0.052	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.046	0.017	41.491	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.056	-0.037	42.527	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.006	-0.006	44.215	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.024	0.012	37.866	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.892	-0.941	39.706	0.094	0.094	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.911	0.966	41.103	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.010	0.012	38.640	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.001	-0.007	35.517	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.003	0.008	38.390	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.003	-0.018	40.964	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.017	0.019	32.174	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.035	0.022	32.393	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.897	-0.942	37.431	0.123	0.123	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.892	0.947	39.301	-0.113	-0.113	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.900	0.956	39.236	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.025	-0.035	35.519	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.848	-0.942	36.919	0.149	0.149	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.853	-0.917	39.423	0.108	0.108	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.087	-0.088	35.115	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.032	-0.021	36.192	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.031	0.009	29.875	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.017	-0.004	31.208	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.862	0.910	32.415	-0.107	-0.107	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.001	0.013	34.765	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.043	0.001	31.037	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.002	-0.002	32.594	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.006	-0.010	32.242	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.022	0.018	30.120	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.761	-0.847	32.071	0.025	0.025	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.021	-0.008	29.923	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.082	-0.048	32.519	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.010	0.001	35.960	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.023	-0.012	33.840	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.010	0.013	35.163	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.036	0.006	29.955	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.051	-0.025	36.447	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.039	-0.034	36.740	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.004	-0.007	35.318	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.032	0.008	37.477	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.845	-0.887	36.467	0.102	0.102	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.035	0.012	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.038	-0.023	36.367	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.028	-0.005	35.457	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.007	-0.005	32.055	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.051	0.023	32.102	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.069	-0.037	27.816	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.019	0.026	26.761	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.003	-0.011	22.379	0.017	0.017	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.016	22.160	0.045	0.045	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.023	0.005	19.451	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.004	-0.013	20.416	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.016	0.006	20.054	0.037	0.037	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.033	-0.036	22.135	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.823	0.890	23.198	-0.190	-0.190	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.034	0.035	25.691	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.863	-0.924	28.718	0.108	0.108	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.824	0.901	29.347	-0.181	-0.181	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.009	0.008	25.934	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.043	-0.019	24.769	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.012	0.003	25.070	0.012	0.012	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.012	-0.006	21.551	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.007	0.002	23.840	0.056	0.056	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.054	0.028	24.816	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.842	-0.924	25.736	0.253	0.253	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.002	-0.010	28.221	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.794	0.909	31.421	-0.177	-0.177	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.011	0.011	30.128	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.013	0.005	29.464	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.069	-0.032	30.095	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.767	0.902	24.313	-0.335	-0.335	0.000	0.000	0.000	0.000
216	A	216	THR	0	0.046	0.027	28.178	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.781	-0.863	27.429	0.305	0.305	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.033	-0.012	28.293	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.037	0.019	26.019	0.025	0.025	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.018	-0.008	28.509	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.782	-0.884	28.773	0.221	0.221	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.016	0.011	30.199	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.764	-0.849	31.372	0.147	0.147	0.000	0.000	0.000	0.000
224	A	224	PHE	0	0.026	-0.008	30.926	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.019	-0.017	34.627	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.033	-0.007	37.194	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.042	-0.048	40.281	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.026	0.016	39.163	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.014	-0.001	34.430	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.771	0.912	36.783	-0.124	-0.124	0.000	0.000	0.000	0.000
231	A	231	TRP	0	0.061	0.026	32.801	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.027	-0.016	34.003	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.922	0.958	32.812	-0.221	-0.221	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.004	0.009	28.687	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.017	0.004	30.598	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.032	-0.014	29.112	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.002	-0.002	22.972	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.034	0.001	23.043	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.070	-0.050	24.888	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.008	-0.006	28.225	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.803	-0.919	27.736	0.284	0.284	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.021	0.023	25.977	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.079	-0.043	20.596	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.014	0.001	22.307	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.002	-0.006	18.808	0.033	0.033	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.043	0.008	16.995	0.084	0.084	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.046	-0.010	11.857	0.016	0.016	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.003	-0.007	15.683	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.022	0.008	17.047	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.013	0.005	18.028	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.047	-0.029	16.723	0.034	0.034	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.036	-0.044	18.783	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.807	-0.897	21.767	0.219	0.219	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.001	0.026	21.073	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.012	-0.004	20.779	0.037	0.037	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.011	-0.013	15.343	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.004	-0.009	18.248	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.007	-0.001	13.952	0.036	0.036	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.013	0.026	14.812	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.023	0.008	15.692	-0.109	-0.109	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.050	-0.041	18.094	0.019	0.019	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.030	0.004	20.530	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.013	0.022	24.274	0.016	0.016	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.972	0.991	27.116	-0.333	-0.333	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.057	0.022	28.639	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.025	0.000	29.821	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.875	0.921	32.039	-0.241	-0.241	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.896	-0.949	33.762	0.196	0.196	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.027	-0.024	34.683	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.026	-0.001	36.117	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.049	-0.030	37.076	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.049	-0.017	39.554	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.000	0.006	41.489	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.840	0.903	37.719	-0.156	-0.156	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.021	0.007	38.548	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	TYR	0	0.031	0.041	34.002	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.000	-0.012	34.194	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.017	0.009	29.883	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.844	-0.899	32.147	0.145	0.145	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.010	0.010	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.065	-0.019	29.676	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.967	0.980	25.457	-0.324	-0.324	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.861	0.931	20.164	-0.418	-0.418	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.100	-0.049	21.778	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.004	-0.057	16.531	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.016	0.013	17.942	0.042	0.042	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.010	-0.010	14.338	0.067	0.067	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.818	-0.907	14.936	0.767	0.767	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.011	-0.004	12.276	0.090	0.090	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.047	-0.020	16.745	-0.069	-0.069	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.024	0.005	18.507	0.034	0.034	0.000	0.000	0.000	0.000
292	A	292	TRP	0	-0.015	-0.005	21.776	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.010	0.024	25.240	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.036	-0.039	27.527	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.028	-0.020	30.354	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.828	0.904	28.698	-0.326	-0.326	0.000	0.000	0.000	0.000
297	A	297	TRP	0	0.014	0.006	21.523	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.762	-0.858	24.363	0.355	0.355	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.826	0.912	19.469	-0.662	-0.662	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.036	-0.035	19.665	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.012	-0.011	15.990	0.019	0.019	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.856	-0.907	14.632	0.762	0.762	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.009	-0.003	9.538	0.222	0.222	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.001	-0.014	8.580	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.011	-0.006	7.843	-0.525	-0.525	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.003	0.018	11.926	0.098	0.098	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.743	0.827	6.360	-3.244	-3.244	0.000	0.000	0.000	0.000
308	A	308	ALA	0	-0.008	-0.007	13.330	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.016	0.001	14.114	0.075	0.075	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.082	0.035	11.913	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.016	0.020	11.000	-0.098	-0.098	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.037	0.013	11.091	0.305	0.305	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.013	-0.013	11.192	-0.158	-0.158	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.005	0.018	13.534	0.107	0.107	0.000	0.000	0.000	0.000
315	A	315	TRP	0	0.035	-0.011	9.525	-0.076	-0.076	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.009	0.003	13.060	0.094	0.094	0.000	0.000	0.000	0.000
317	A	317	ASN	0	0.027	0.024	15.594	0.086	0.086	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.029	0.040	12.795	0.057	0.057	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.009	0.010	12.467	-0.087	-0.087	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.010	0.001	7.010	0.231	0.231	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.004	-0.007	8.373	-0.298	-0.298	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.007	-0.014	5.949	1.000	1.000	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.045	0.040	6.341	-0.710	-0.710	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.000	-0.010	8.173	0.359	0.359	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.800	-0.854	11.417	0.290	0.290	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.005	0.004	10.927	0.092	0.092	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.000	-0.009	14.207	-0.121	-0.121	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.005	-0.005	16.942	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.016	0.024	18.206	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.904	0.952	13.690	-0.611	-0.611	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.033	0.020	12.984	0.118	0.118	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.035	-0.010	7.638	-0.122	-0.122	0.000	0.000	0.000	0.000
333	A	333	THR	0	-0.016	-0.029	5.572	0.242	0.242	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.746	-0.813	2.558	1.739	3.258	0.600	-0.914	-1.205	0.006
335	A	335	SER	0	-0.025	-0.028	1.798	-9.905	-17.682	16.311	-4.621	-3.913	0.034
336	A	336	VAL	0	0.006	0.000	2.636	-0.536	1.000	1.003	-1.034	-1.505	-0.011
337	A	337	LEU	0	-0.015	0.002	5.337	-0.939	-0.920	-0.001	-0.001	-0.017	0.000
338	A	338	ILE	0	0.005	0.001	8.274	0.143	0.143	0.000	0.000	0.000	0.000
339	A	339	THR	0	0.017	-0.008	11.618	-0.114	-0.114	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.018	0.005	14.481	0.053	0.053	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.896	0.960	14.885	-0.801	-0.801	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.817	-0.908	18.661	0.311	0.311	0.000	0.000	0.000	0.000
343	A	343	ASN	0	-0.014	-0.014	22.455	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.840	0.918	19.754	-0.390	-0.390	0.000	0.000	0.000	0.000
345	A	345	VAL	0	0.018	0.005	14.424	0.007	0.007	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.047	-0.019	12.553	-0.074	-0.074	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.010	0.004	8.266	-0.044	-0.044	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.048	-0.011	5.921	-0.412	-0.412	0.000	0.000	0.000	0.000
349	A	349	ASN	0	0.055	-0.013	1.749	-19.753	-30.224	21.293	-7.179	-3.642	0.042

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