FMO DATABASE

FMODB ID: 72NKK

Calculation Name: 2ORY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ORY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5DRN8

Base Structure: X-ray

Registration Date: 2023-06-22

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5546577.059035
FMO2-HF: Nuclear repulsion	5413159.057421
FMO2-HF: Total energy	-133418.001613
FMO2-MP2: Total energy	-133804.98486

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-38.57	-46.661	29.229	-13.018	-8.12	-0.126

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.113 / q_NPA : -0.087

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	4	THR	0	-0.019	-0.035	3.871	0.363	1.712	-0.014	-0.693	-0.642	0.003
4	A	5	LYS	1	0.968	0.970	6.796	-0.291	-0.291	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.845	-0.915	9.126	0.228	0.228	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.056	0.021	6.587	-0.177	-0.177	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.043	0.039	7.267	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.034	-0.020	9.115	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.007	0.026	12.432	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.055	0.029	10.731	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.039	0.005	11.344	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.059	-0.047	14.784	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.047	-0.039	15.880	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.012	0.032	15.887	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	SER	0	-0.064	-0.060	17.878	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.080	-0.083	20.801	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.001	-0.011	18.014	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.025	0.007	23.233	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.082	-0.028	26.063	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.005	-0.027	27.917	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.108	-0.053	27.555	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.035	-0.017	31.838	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.057	0.013	35.492	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.019	-0.010	38.432	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.028	0.011	35.964	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.884	0.931	34.675	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.844	0.914	34.576	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.039	-0.033	31.486	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.053	0.037	28.979	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.856	-0.917	27.753	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.023	-0.003	26.495	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.026	0.010	23.959	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.013	0.005	23.254	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.938	0.973	22.687	0.053	0.053	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.820	0.898	20.539	0.048	0.048	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.008	0.002	18.843	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.860	0.910	17.807	0.139	0.139	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.851	-0.910	18.059	-0.136	-0.136	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.051	0.030	15.536	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.017	-0.008	13.330	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.835	0.934	12.796	0.093	0.093	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.074	-0.072	13.331	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	44	TRP	0	0.011	0.005	11.054	0.062	0.062	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.902	0.936	6.247	-0.796	-0.796	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.004	0.000	5.667	-0.501	-0.501	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.089	-0.055	6.734	-0.284	-0.284	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.013	-0.009	7.567	0.044	0.044	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.794	-0.866	1.649	-38.744	-48.184	29.243	-12.325	-7.478	-0.129
49	A	50	ASP	-1	-0.820	-0.903	6.068	-0.765	-0.765	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.814	-0.897	9.343	-0.342	-0.342	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.025	0.012	9.102	0.214	0.214	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.840	-0.902	14.449	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.001	0.005	18.131	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.029	-0.020	20.442	0.009	0.009	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.047	-0.040	22.795	0.014	0.014	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.001	0.008	23.896	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.045	-0.003	24.105	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.013	-0.004	25.862	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.006	-0.001	28.617	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.061	-0.023	30.499	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.029	-0.001	32.365	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.006	0.008	35.086	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.022	0.011	38.580	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.014	-0.012	40.996	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.007	0.022	38.769	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.097	0.033	34.181	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.001	0.016	34.350	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.016	-0.009	34.486	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.801	-0.879	31.989	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.028	-0.026	29.522	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.082	-0.007	22.830	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.009	0.018	24.131	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.048	-0.009	17.899	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.011	0.000	20.404	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.002	0.007	15.172	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	GLN	0	0.009	0.009	17.014	0.043	0.043	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.841	0.924	8.674	0.561	0.561	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.778	0.870	14.315	0.387	0.387	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.004	0.009	14.996	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.005	-0.009	14.260	0.038	0.038	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.931	-0.974	16.402	-0.085	-0.085	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.014	0.001	19.605	0.021	0.021	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.921	-0.970	12.509	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.001	0.008	16.268	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.004	0.011	13.526	0.031	0.031	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.029	-0.007	16.868	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.039	0.023	17.996	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.022	-0.017	20.078	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.905	0.961	22.839	0.021	0.021	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.004	-0.003	25.104	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.030	-0.031	28.460	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.093	0.037	28.263	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.037	0.028	24.629	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.061	0.024	27.170	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.005	0.003	29.221	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.001	0.002	28.797	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.021	-0.018	32.657	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.886	-0.928	35.590	0.018	0.018	0.000	0.000	0.000	0.000
99	A	100	TRP	0	-0.052	-0.033	29.151	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.007	0.008	31.851	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.031	-0.049	34.681	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.032	-0.018	38.018	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.812	-0.864	36.294	0.016	0.016	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.053	0.010	39.074	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.062	-0.003	38.424	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.027	0.008	36.714	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.006	0.018	39.859	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.012	-0.008	42.830	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.039	-0.029	38.286	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.800	0.896	40.451	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.876	0.931	39.996	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.001	-0.023	31.707	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.058	-0.026	36.566	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	TYR	0	-0.028	-0.007	34.023	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.100	0.085	35.682	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.069	-0.053	37.742	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.011	0.013	37.409	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.814	-0.911	40.641	0.022	0.022	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.004	0.005	43.209	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.845	0.920	39.482	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.007	-0.010	42.071	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.043	0.042	36.191	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.903	0.949	38.309	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.048	0.029	33.968	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.007	0.007	35.098	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.766	-0.864	37.223	0.010	0.010	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.084	-0.059	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	0.040	0.004	31.627	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.005	0.012	33.501	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.014	-0.033	35.844	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.054	0.034	32.795	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.039	0.026	30.221	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.821	0.909	32.472	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.098	-0.052	32.963	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.042	0.007	27.615	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.012	-0.026	30.742	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.879	0.937	32.843	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	0.006	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.826	0.895	32.084	0.028	0.028	0.000	0.000	0.000	0.000
140	A	141	PRO	0	-0.036	0.008	28.508	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.900	0.949	30.902	0.034	0.034	0.000	0.000	0.000	0.000
142	A	143	SER	0	0.064	0.014	32.686	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.002	-0.001	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.075	-0.010	27.624	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.034	0.018	24.496	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.049	0.012	27.106	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.844	-0.908	28.605	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.039	-0.034	32.034	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.813	0.920	31.398	0.060	0.060	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.006	-0.002	31.655	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.039	0.027	24.940	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.028	0.015	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.032	0.018	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PHE	0	0.047	0.020	23.938	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.019	0.008	23.962	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.041	-0.040	27.516	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.848	-0.896	30.434	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.822	0.901	22.387	0.103	0.103	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.039	-0.013	23.637	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.062	0.040	26.861	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.030	-0.038	30.003	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.805	-0.905	31.087	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.010	0.039	27.717	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.828	0.909	21.779	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.006	-0.001	21.160	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.869	0.925	15.043	-0.058	-0.058	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.014	0.011	18.543	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	CYS	0	-0.060	-0.020	15.473	0.030	0.030	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.010	0.007	17.509	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.014	-0.002	16.046	0.024	0.024	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.061	0.010	18.891	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.059	0.057	20.133	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.041	0.026	21.979	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.874	0.931	25.645	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.051	0.027	24.456	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.045	0.063	22.779	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.013	0.008	23.737	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.050	-0.014	27.081	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.010	-0.017	21.963	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.015	0.010	23.983	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.026	-0.042	24.878	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.034	-0.027	24.744	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.026	0.008	23.313	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.014	0.021	25.223	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	TRP	0	-0.043	-0.027	28.495	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.024	-0.020	24.926	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.926	0.964	24.977	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.763	-0.864	28.694	0.026	0.026	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.088	-0.038	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.009	-0.007	26.627	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.031	0.030	31.393	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.072	-0.028	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.859	0.913	34.340	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.058	0.027	27.409	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.023	0.021	27.877	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.010	-0.013	29.017	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	ASN	0	-0.063	-0.032	27.222	0.011	0.011	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.056	-0.016	22.701	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.773	-0.854	19.734	0.060	0.060	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.028	-0.014	20.948	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	SER	0	0.011	0.010	17.712	0.015	0.015	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.063	-0.057	18.988	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.044	0.015	13.563	0.017	0.017	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.052	0.008	17.754	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.068	0.012	14.291	0.011	0.011	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.036	-0.015	20.397	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.031	0.016	23.611	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.019	0.004	25.980	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.034	-0.036	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.059	0.041	30.329	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.039	0.017	32.232	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ASN	0	-0.022	-0.014	35.014	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.021	0.001	35.480	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.783	-0.862	35.503	0.034	0.034	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.013	-0.001	30.885	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.003	0.004	31.437	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.813	-0.913	31.059	0.055	0.055	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.049	-0.051	32.573	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	PHE	0	0.011	-0.017	24.439	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ASP	-1	-0.804	-0.918	27.251	0.075	0.075	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.957	-0.962	27.963	0.060	0.060	0.000	0.000	0.000	0.000
222	A	223	CYS	0	0.009	0.012	29.121	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.067	-0.036	23.248	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.107	0.068	23.886	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.895	-0.936	20.455	0.134	0.134	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.086	-0.040	18.276	0.011	0.011	0.000	0.000	0.000	0.000
227	A	228	CYS	0	-0.051	-0.013	20.247	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.043	0.019	16.053	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.839	0.920	18.708	-0.092	-0.092	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.026	0.017	15.470	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.027	-0.032	19.811	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.054	0.025	21.335	0.010	0.010	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.021	0.013	22.472	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.019	0.028	25.049	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.736	-0.829	24.661	0.057	0.057	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.016	-0.009	26.633	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.014	-0.007	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.030	-0.007	25.352	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.087	-0.054	28.245	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.036	-0.007	31.641	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	TRP	0	0.060	0.004	32.296	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.011	-0.003	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.024	0.006	36.294	0.002	0.002	0.000	0.000	0.000	0.000
244	A	245	ASN	0	0.028	0.005	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.032	0.022	32.928	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.090	0.055	35.387	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.830	0.909	37.334	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.913	0.963	33.189	-0.057	-0.057	0.000	0.000	0.000	0.000
249	A	250	LEU	0	0.054	0.041	33.164	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.899	0.955	35.999	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.021	-0.032	37.238	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.012	0.018	30.001	0.000	0.000	0.000	0.000	0.000	0.000
253	A	254	TYR	0	0.009	-0.001	28.989	0.001	0.001	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.078	-0.032	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.019	-0.015	33.026	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.913	-0.967	35.040	0.052	0.052	0.000	0.000	0.000	0.000
257	A	258	GLN	0	0.016	0.027	29.834	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	ALA	0	0.018	0.012	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	260	SER	0	0.042	0.019	34.183	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.037	0.051	33.427	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.864	0.907	36.124	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.014	0.016	37.693	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.088	0.041	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.022	-0.009	42.427	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	TYR	0	0.045	0.034	42.548	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLN	0	0.093	0.028	38.451	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.886	0.937	41.405	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.047	-0.019	43.271	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.038	0.027	40.589	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.029	0.013	37.500	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.900	0.950	41.311	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.035	0.027	44.386	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	MET	0	0.003	0.028	36.182	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ILE	0	-0.033	-0.001	41.100	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.050	-0.023	42.798	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.858	-0.936	43.682	0.018	0.018	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.026	-0.034	39.459	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.948	0.972	42.312	-0.022	-0.022	0.000	0.000	0.000	0.000
279	A	280	GLY	0	-0.025	-0.011	44.597	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.841	0.919	40.862	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.832	0.899	40.223	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.016	-0.014	35.715	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.817	0.911	32.224	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	285	GLN	0	-0.034	-0.006	27.600	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.030	0.017	25.129	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	LYS	1	0.872	0.906	22.277	-0.112	-0.112	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.059	0.002	25.846	0.006	0.006	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.897	-0.964	27.415	0.076	0.076	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.049	-0.026	21.123	0.008	0.008	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.014	-0.002	21.250	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.067	-0.037	21.628	0.006	0.006	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.044	0.014	16.459	0.004	0.004	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.919	-0.971	20.099	0.103	0.103	0.000	0.000	0.000	0.000
294	A	295	GLY	0	0.024	0.018	21.583	0.005	0.005	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.029	-0.024	22.311	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.036	-0.009	24.874	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	ASN	0	0.061	0.033	25.444	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.016	0.000	27.499	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.035	0.022	28.132	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.037	0.006	27.534	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	302	ILE	0	0.022	-0.009	31.634	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.918	-0.951	34.687	0.029	0.029	0.000	0.000	0.000	0.000
303	A	304	TYR	0	-0.049	-0.061	33.816	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.004	-0.012	33.122	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.075	0.052	30.766	0.001	0.001	0.000	0.000	0.000	0.000
306	A	307	GLN	0	0.002	0.003	28.304	0.009	0.009	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.001	-0.002	28.282	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.012	-0.006	27.894	0.003	0.003	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.017	-0.037	21.726	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.003	-0.012	23.753	0.013	0.013	0.000	0.000	0.000	0.000
311	A	312	HIS	0	-0.048	-0.038	23.310	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.006	-0.008	22.241	0.001	0.001	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.041	0.037	20.230	0.002	0.002	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.037	0.016	19.026	0.015	0.015	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.072	-0.055	17.657	0.012	0.012	0.000	0.000	0.000	0.000
316	A	317	PRO	0	0.044	0.010	14.395	0.015	0.015	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.849	-0.894	14.075	0.161	0.161	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.029	-0.021	15.051	0.020	0.020	0.000	0.000	0.000	0.000
319	A	320	MET	0	-0.066	-0.019	11.946	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	GLY	0	0.014	0.019	10.497	0.032	0.032	0.000	0.000	0.000	0.000
321	A	322	MET	0	-0.035	-0.018	7.809	0.122	0.122	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.023	-0.005	11.247	-0.041	-0.041	0.000	0.000	0.000	0.000
323	A	324	ASP	-1	-0.904	-0.938	11.048	0.278	0.278	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.813	-0.888	7.202	1.111	1.111	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.021	0.002	10.626	-0.098	-0.098	0.000	0.000	0.000	0.000
326	A	327	PRO	0	0.042	0.039	13.657	0.009	0.009	0.000	0.000	0.000	0.000
327	A	328	LEU	0	0.018	-0.015	16.618	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	329	THR	0	0.029	-0.003	19.388	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.794	-0.864	19.512	-0.048	-0.048	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.076	-0.023	16.940	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	332	PHE	0	-0.047	-0.041	20.567	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.770	-0.839	24.547	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.862	-0.941	26.596	0.014	0.014	0.000	0.000	0.000	0.000
334	A	335	ALA	0	-0.073	-0.027	27.559	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.033	-0.021	22.649	0.004	0.004	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.019	-0.020	27.044	0.005	0.005	0.000	0.000	0.000	0.000
337	A	338	GLY	0	0.021	0.021	29.711	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.071	-0.022	26.276	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	LEU	0	-0.010	-0.009	21.105	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)