FMO DATABASE

FMODB ID: 2N8QR

Calculation Name: 3PTD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PTD

Chain ID: A

ChEMBL ID:

UniProt ID: P14262

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	OptH
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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4733892.555094
FMO2-HF: Nuclear repulsion	4614419.494575
FMO2-HF: Total energy	-119473.06052
FMO2-MP2: Total energy	-119825.323097

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:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-9.084	-9.758	20.013	-10.245	-9.095	-0.086

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.011

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	0.005	0.014	3.420	-0.755	2.292	-0.035	-1.735	-1.278	0.004
4	A	4	VAL	0	0.071	0.026	4.790	-0.134	-0.085	-0.001	-0.004	-0.044	0.000
5	A	5	ASN	0	-0.069	-0.044	7.524	0.351	0.351	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.760	-0.901	2.200	-9.489	-8.878	5.337	-2.970	-2.978	-0.041
7	A	7	LEU	0	-0.041	-0.014	6.005	0.475	0.475	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.849	-0.930	8.540	-0.106	-0.106	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.038	0.000	8.734	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.037	0.000	10.457	0.128	0.128	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.025	0.010	13.063	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.848	0.906	8.338	-0.816	-0.816	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.011	0.006	7.623	0.406	0.406	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.001	0.000	7.434	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.069	-0.036	3.739	-1.387	-1.053	0.004	-0.137	-0.201	0.001
16	A	16	PRO	0	-0.015	-0.021	1.731	-0.717	-0.439	14.378	-11.524	-3.132	-0.029
17	A	17	ILE	0	0.018	0.017	2.493	2.319	-2.985	0.331	6.151	-1.178	-0.021
18	A	18	PRO	0	0.056	0.022	4.684	0.339	0.510	-0.001	-0.006	-0.164	0.000
19	A	19	ASP	-1	-0.792	-0.911	5.546	1.269	1.269	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.067	-0.034	7.996	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.011	0.012	8.677	-0.073	-0.073	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.014	0.009	11.230	0.079	0.079	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.051	0.003	13.276	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.011	0.012	15.235	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.876	0.906	14.276	0.082	0.082	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.031	0.018	10.826	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.009	0.017	13.522	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.002	-0.004	14.198	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.038	0.024	15.430	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.036	0.014	18.629	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.025	0.003	21.550	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.055	0.003	24.799	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.852	-0.940	28.289	0.067	0.067	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.050	-0.051	25.901	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.021	0.005	28.444	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.014	0.009	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.018	0.015	29.511	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.848	0.921	32.681	-0.099	-0.099	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.087	-0.036	35.681	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.103	0.058	37.925	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.050	-0.032	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.046	0.012	42.927	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.041	0.007	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.951	0.981	42.120	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.071	0.028	38.844	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.077	-0.016	39.131	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	TRP	0	-0.062	-0.042	41.223	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.024	0.015	38.589	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.042	0.008	34.422	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.040	-0.020	31.109	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.034	0.016	27.116	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.813	-0.913	29.922	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.023	-0.003	26.757	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.827	-0.911	26.065	0.137	0.137	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.034	-0.013	24.689	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.913	0.986	18.810	-0.268	-0.268	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.052	0.028	21.147	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.051	-0.047	21.203	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.015	0.001	18.351	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.838	-0.908	16.950	0.307	0.307	0.000	0.000	0.000	0.000
61	A	61	HIS	1	0.744	0.874	17.148	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.040	0.020	15.039	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	0.016	15.941	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.754	0.837	12.510	-0.446	-0.446	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.013	0.015	17.547	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.025	-0.027	19.973	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.781	-0.856	24.101	0.085	0.085	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.034	-0.013	27.031	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.866	0.931	29.715	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.019	-0.004	33.458	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.819	0.875	35.449	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.029	0.028	38.998	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.033	-0.035	40.613	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.782	-0.907	42.956	0.054	0.054	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.982	-0.986	42.689	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.015	-0.009	41.887	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.008	0.016	37.877	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.014	0.018	34.522	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.056	-0.025	35.505	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.009	-0.007	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.033	-0.027	35.514	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.011	0.030	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.033	-0.002	38.190	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.031	-0.019	41.141	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.046	-0.034	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.021	0.028	38.629	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.003	-0.029	34.545	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.077	-0.020	37.239	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.008	0.017	31.737	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.009	0.005	33.739	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.066	0.023	29.434	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.044	0.012	29.761	0.017	0.017	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.851	-0.921	29.422	0.121	0.121	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.027	0.019	23.214	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.025	0.000	25.271	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.026	-0.019	24.659	0.028	0.028	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.918	-0.955	24.484	0.197	0.197	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.003	-0.007	21.162	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.849	0.914	19.919	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.006	0.008	20.212	0.047	0.047	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.001	-0.011	14.725	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.035	-0.010	15.272	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.911	0.971	15.676	-0.277	-0.277	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.894	-0.951	16.561	0.386	0.386	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.072	-0.031	12.481	0.099	0.099	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.044	0.023	11.240	0.031	0.031	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.031	-0.006	7.379	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.752	-0.855	9.164	1.054	1.054	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.020	0.007	11.647	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.009	0.004	14.493	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.017	0.010	16.857	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.016	-0.014	20.251	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.002	0.009	23.865	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.002	-0.003	26.723	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.958	0.981	29.973	-0.067	-0.067	0.000	0.000	0.000	0.000
116	A	116	LYN	0	-0.005	0.026	33.339	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.853	-0.923	36.486	0.058	0.058	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.084	-0.045	38.110	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.865	-0.924	41.469	0.054	0.054	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.837	-0.900	41.970	0.065	0.065	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.143	-0.054	43.974	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.971	0.961	46.608	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.007	0.006	49.453	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.024	0.009	44.645	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.955	-0.969	45.115	0.062	0.062	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.796	-0.889	41.671	0.070	0.070	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.023	-0.009	41.147	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.046	0.008	34.382	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.006	0.003	35.860	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.003	-0.002	35.757	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.025	0.008	37.178	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.006	-0.020	28.416	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.729	-0.855	32.112	0.113	0.113	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.873	0.938	33.090	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.860	0.924	34.857	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.037	-0.015	30.182	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	0.012	25.752	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.023	0.011	27.954	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.821	-0.894	26.020	0.209	0.209	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	-0.023	24.369	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.028	0.000	20.332	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.005	0.014	20.909	0.022	0.022	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.044	-0.009	18.412	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.897	0.943	21.354	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.000	0.008	20.271	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.838	-0.927	22.550	0.121	0.121	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.014	-0.002	22.018	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.040	-0.022	19.287	0.018	0.018	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.005	-0.006	16.511	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.924	0.971	12.808	-0.162	-0.162	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.006	-0.008	7.952	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.017	-0.003	10.119	0.092	0.092	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.954	-0.968	11.025	0.357	0.357	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.054	-0.032	13.579	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.819	0.938	5.553	-1.770	-1.770	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.018	0.011	12.311	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.863	0.943	14.866	-0.412	-0.412	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.005	-0.008	17.236	0.020	0.020	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.020	-0.018	17.512	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.003	0.010	20.440	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.003	0.010	23.560	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.886	0.945	25.617	-0.123	-0.123	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.956	0.993	29.293	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.063	-0.065	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.015	-0.011	34.358	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.002	37.098	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.109	-0.071	32.628	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.042	-0.029	34.705	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.938	-0.950	30.786	0.112	0.112	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.010	0.000	28.604	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.021	-0.026	25.057	0.010	0.010	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.071	-0.024	22.740	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.022	-0.020	18.719	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.098	0.037	25.278	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.019	0.011	28.995	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.000	-0.002	27.585	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.043	-0.030	32.892	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	TRP	0	-0.071	-0.046	28.320	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.003	0.014	34.628	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.869	-0.910	36.541	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.015	-0.007	36.972	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.918	-0.964	35.863	0.016	0.016	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.008	-0.008	32.179	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.040	0.002	31.749	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.062	-0.003	30.068	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.086	-0.031	30.835	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.046	0.037	29.381	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.037	0.006	25.112	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.006	-0.028	25.437	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.016	-0.012	27.481	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.040	-0.024	23.712	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.021	0.010	23.606	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.051	0.018	25.033	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.013	0.000	25.420	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.014	0.046	26.501	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.024	-0.004	26.779	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.018	-0.016	28.548	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.869	-0.956	29.877	0.050	0.050	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.942	0.995	32.302	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.100	-0.075	34.730	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.940	0.966	35.969	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.042	0.029	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.008	0.008	39.556	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.064	0.014	34.745	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.890	-0.949	36.719	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.895	-0.957	37.301	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.808	0.932	31.578	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.018	-0.008	31.987	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.859	0.926	32.046	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.006	-0.004	32.807	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.028	-0.002	27.284	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.871	0.922	28.044	0.032	0.032	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.791	-0.874	28.605	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.037	-0.021	26.367	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	MET	0	-0.061	-0.046	23.109	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.812	-0.872	24.373	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.897	-0.940	26.076	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.022	-0.005	21.543	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.089	-0.035	21.436	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.050	-0.024	22.035	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.019	23.556	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.048	-0.034	18.190	0.014	0.014	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.915	-0.970	17.180	-0.176	-0.176	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.877	-0.922	19.355	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.018	-0.047	15.039	0.016	0.016	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.059	-0.018	18.766	0.038	0.038	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.051	0.007	21.609	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.018	-0.020	20.965	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.007	-0.011	21.859	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.022	0.003	22.243	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.012	24.107	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.050	0.033	25.437	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.004	-0.010	25.945	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.001	0.008	28.733	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.007	-0.009	31.132	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.006	0.002	34.865	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	0.015	-0.009	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.042	-0.014	41.460	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.084	0.045	42.870	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.027	-0.010	43.666	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.012	-0.007	45.223	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	TRP	0	-0.005	0.003	39.891	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.013	-0.002	41.230	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.019	0.002	39.012	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.074	0.016	34.463	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	TYR	0	0.002	-0.003	32.635	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.011	0.015	34.762	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.052	0.034	35.072	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.028	0.017	30.611	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.071	-0.043	30.860	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.028	-0.007	32.533	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.021	-0.011	29.303	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.003	0.005	26.544	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.022	-0.003	26.521	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.858	-0.903	27.458	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.001	-0.017	24.596	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.005	0.007	23.185	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.010	-0.010	23.253	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.120	-0.088	25.251	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	ILE	0	0.018	0.003	19.480	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.916	0.963	20.941	0.091	0.091	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.082	-0.049	22.117	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.909	0.966	23.278	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	ASN	0	0.029	0.052	18.219	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.008	0.004	18.882	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.009	15.807	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.848	0.939	15.322	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.014	0.008	17.504	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.025	0.031	18.389	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	TRP	0	-0.036	-0.026	17.049	0.010	0.010	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.013	0.007	20.111	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.030	0.012	21.986	0.010	0.010	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.045	0.021	22.747	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.016	-0.014	26.018	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.059	-0.073	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.036	0.018	20.771	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.004	-0.014	25.208	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.830	-0.917	22.053	0.048	0.048	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.815	0.930	25.272	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.003	-0.009	27.227	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.055	0.011	26.249	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.052	-0.021	24.029	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.015	0.034	20.741	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.008	-0.001	21.019	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.015	-0.020	18.093	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.032	0.021	15.894	0.018	0.018	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.877	-0.957	15.919	-0.150	-0.150	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.025	-0.014	16.411	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.018	0.007	11.339	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.869	0.929	11.978	0.139	0.139	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.030	0.001	12.788	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.023	-0.017	9.660	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.890	0.926	9.122	0.268	0.268	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.072	-0.032	9.568	-0.142	-0.142	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.010	-0.003	8.553	0.003	0.003	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.047	-0.002	4.037	-0.211	-0.071	0.000	-0.020	-0.120	0.000

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