FMO DATABASE

FMODB ID: GY531

Calculation Name: 2ZDS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZDS

Chain ID: A

ChEMBL ID:

UniProt ID: O69946

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5111026.11582
FMO2-HF: Nuclear repulsion	4983453.537549
FMO2-HF: Total energy	-127572.578271
FMO2-MP2: Total energy	-127948.146776

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:PRO)

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

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.
-1.872	6.547	2.214	-4.507	-6.126	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.000

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	ASN	0	-0.033	-0.007	2.904	-2.478	0.163	0.234	-1.499	-1.375	-0.004
4	A	4	PHE	0	-0.017	-0.021	3.916	0.313	0.506	-0.001	-0.019	-0.174	0.000
5	A	5	THR	0	-0.016	0.002	7.366	0.098	0.098	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.002	0.006	11.015	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.033	0.019	14.131	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.031	0.007	17.285	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.029	0.015	20.063	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.077	-0.046	21.186	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.007	-0.023	18.922	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.022	0.017	23.394	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.873	-0.917	26.083	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.037	-0.019	23.620	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.019	0.012	26.213	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.059	0.017	20.953	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.802	-0.841	22.234	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.864	-0.938	22.507	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.001	0.009	19.060	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.022	0.001	18.037	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.830	0.916	17.497	0.104	0.104	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.032	-0.015	18.328	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.059	0.031	14.292	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.912	0.964	13.447	0.127	0.127	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.962	-0.981	13.791	-0.099	-0.099	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.074	-0.050	13.889	0.027	0.027	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.012	0.006	10.414	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.090	-0.064	8.695	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.853	-0.918	5.689	-1.376	-1.376	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.004	-0.020	8.980	0.051	0.051	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.006	0.011	12.073	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.716	-0.797	15.115	-0.425	-0.425	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.011	-0.017	16.633	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.052	0.037	20.177	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.097	-0.033	23.089	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.013	-0.026	24.961	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.048	0.029	26.956	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.857	-0.922	27.230	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.051	-0.038	23.240	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.031	-0.002	23.820	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.859	-0.936	25.875	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.018	28.250	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.875	-0.953	30.278	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.860	0.933	31.689	0.115	0.115	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.012	0.011	28.772	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.054	-0.017	30.553	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.070	-0.034	33.455	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.885	-0.954	33.564	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.061	-0.031	32.570	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.029	-0.005	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.054	0.046	27.456	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.048	0.032	25.010	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.862	-0.933	24.847	-0.168	-0.168	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.069	-0.055	25.204	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.799	0.903	22.710	0.169	0.169	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.074	0.041	20.424	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.029	0.002	20.322	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.049	-0.021	21.838	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.035	0.001	16.583	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.886	-0.940	16.997	-0.276	-0.276	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.719	0.857	17.626	0.135	0.135	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.137	-0.126	16.940	0.031	0.031	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.004	0.010	13.611	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.072	-0.024	12.067	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.888	0.937	8.576	0.773	0.773	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.006	-0.009	13.598	0.008	0.008	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.032	0.012	9.418	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.020	0.013	15.448	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.012	0.004	17.915	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.004	-0.024	20.103	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.008	-0.023	22.756	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.027	-0.001	21.757	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.037	-0.009	27.157	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.037	0.006	30.168	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.023	0.006	30.115	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.039	-0.041	30.840	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.006	-0.008	32.678	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.045	-0.014	34.006	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.028	-0.011	35.810	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.774	-0.845	36.383	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.032	-0.017	38.469	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.103	-0.047	41.158	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.000	0.010	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.794	-0.899	41.015	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.886	-0.955	41.204	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.804	0.893	37.052	0.077	0.077	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.009	-0.042	36.361	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.974	-0.971	37.295	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.054	-0.026	36.910	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.058	-0.018	32.388	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.005	0.004	33.114	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.031	0.021	33.991	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.085	0.028	36.687	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.782	0.865	34.239	0.111	0.111	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.002	0.002	35.162	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.084	0.062	39.322	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.035	-0.028	41.222	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.893	-0.952	44.406	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.022	0.026	44.484	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.935	-0.976	45.572	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.006	-0.006	43.903	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.829	-0.893	43.179	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.010	-0.001	43.785	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.038	-0.035	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.862	0.948	39.216	0.069	0.069	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.064	-0.012	39.128	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.791	0.891	39.817	0.071	0.071	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.022	0.015	35.363	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.045	0.019	34.940	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.082	-0.040	35.318	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.740	-0.856	32.652	-0.124	-0.124	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	0.014	29.571	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.892	0.956	30.732	0.090	0.090	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.850	-0.926	32.061	-0.117	-0.117	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.031	-0.031	26.534	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.019	0.022	27.325	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.909	0.958	27.864	0.107	0.107	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.038	-0.026	28.132	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.012	0.000	23.709	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.063	0.034	24.195	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.829	0.921	25.858	0.126	0.126	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.041	-0.016	21.241	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.010	0.006	21.850	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.062	-0.021	18.688	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.853	-0.926	18.328	-0.373	-0.373	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.042	-0.023	18.577	0.023	0.023	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.012	-0.010	20.703	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.028	0.022	18.053	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.007	-0.015	22.208	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.033	0.005	25.534	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.022	-0.024	28.385	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.094	0.078	31.728	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.032	-0.050	34.096	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.049	0.033	36.576	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.022	-0.028	38.664	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	TRP	0	0.068	0.076	34.165	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.021	-0.025	38.093	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.046	-0.029	41.013	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.000	0.007	36.984	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.013	-0.014	40.223	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.054	-0.017	42.704	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.035	0.007	45.380	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.007	-0.024	47.567	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.003	-0.008	48.878	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.030	0.031	46.407	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.042	-0.033	48.279	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.771	-0.890	43.974	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.035	-0.014	45.980	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.055	-0.027	46.358	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.049	0.027	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.836	-0.936	41.230	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.893	0.944	42.527	0.049	0.049	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.009	0.017	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.045	0.011	35.111	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.038	-0.023	38.643	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.867	-0.937	40.192	-0.079	-0.079	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.010	0.000	31.970	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.022	0.009	36.683	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.907	-0.957	37.724	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.752	0.862	37.711	0.078	0.078	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.021	-0.001	29.888	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.023	0.015	34.427	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.010	0.001	35.742	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.058	-0.030	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	-0.019	29.523	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.838	-0.906	31.942	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.097	-0.038	32.120	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.003	-0.006	25.808	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.814	-0.889	28.777	-0.141	-0.141	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.126	-0.061	30.312	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.950	-0.998	28.954	-0.133	-0.133	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.044	0.005	26.514	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.059	-0.019	23.709	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.887	0.936	17.496	0.364	0.364	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.010	0.007	23.642	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.012	-0.014	20.679	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.024	-0.001	22.639	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.834	-0.906	21.853	-0.244	-0.244	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.020	-0.001	23.957	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	HIS	1	0.869	0.918	24.967	0.147	0.147	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.029	-0.025	27.331	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.009	-0.009	30.658	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.717	-0.819	28.667	-0.130	-0.130	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.066	-0.039	32.030	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.004	0.011	29.286	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.015	-0.019	29.057	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.828	-0.891	29.124	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.029	-0.052	26.533	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	TRP	0	0.010	-0.012	28.899	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.013	0.007	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.030	-0.005	26.421	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	HIS	0	0.011	0.009	29.358	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.820	0.924	31.348	0.066	0.066	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.002	-0.001	31.349	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.022	0.002	26.783	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.961	-0.977	31.294	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.018	0.007	34.717	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.065	-0.027	31.777	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.003	-0.005	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.025	-0.021	30.032	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.788	0.902	30.014	0.107	0.107	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.040	0.004	26.606	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.031	0.066	26.007	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.026	-0.014	26.751	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.045	0.014	23.617	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.070	-0.033	21.926	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.004	-0.025	18.295	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.014	-0.029	16.138	0.036	0.036	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.723	-0.856	17.451	-0.289	-0.289	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.030	-0.017	17.193	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.008	0.002	20.311	0.036	0.036	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.022	-0.016	22.246	0.028	0.028	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.017	0.018	22.951	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.003	0.018	23.249	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	TRP	0	-0.070	-0.048	25.985	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.051	-0.036	28.637	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.893	-0.921	28.713	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.062	-0.017	26.351	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.851	-0.944	22.895	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.001	-0.005	19.551	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.008	0.001	17.826	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.029	0.005	20.050	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.005	0.005	21.358	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.023	0.003	15.940	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.044	-0.013	19.633	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.851	-0.896	21.154	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.014	-0.001	22.903	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.893	0.946	19.269	0.078	0.078	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.941	-0.968	19.487	-0.163	-0.163	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.828	0.898	21.981	0.146	0.146	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.028	0.001	15.653	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.079	-0.074	17.606	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.038	-0.016	14.994	-0.102	-0.102	0.000	0.000	0.000	0.000
234	A	234	VAL	0	0.005	0.014	12.712	0.057	0.057	0.000	0.000	0.000	0.000
235	A	235	ASH	0	-0.008	-0.027	13.948	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.060	-0.036	12.212	0.043	0.043	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.882	0.963	14.948	0.199	0.199	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.784	-0.888	18.107	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.019	0.005	19.713	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.872	0.947	23.376	0.068	0.068	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.885	0.944	25.867	0.065	0.065	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.863	0.926	29.334	0.047	0.047	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.008	0.000	32.366	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.835	-0.919	35.174	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.024	-0.014	38.088	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.835	0.925	40.415	0.031	0.031	0.000	0.000	0.000	0.000
247	A	247	ASN	0	0.012	0.018	35.260	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.027	0.007	37.832	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.804	0.861	31.125	0.058	0.058	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.046	0.030	33.853	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.001	0.016	34.753	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.054	-0.049	35.518	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	HIS	0	0.022	0.017	37.882	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.035	0.002	36.923	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.035	0.022	34.898	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.030	-0.001	29.418	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.026	0.011	30.781	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.804	-0.863	31.571	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.007	-0.003	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.777	0.834	35.166	0.048	0.048	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.858	0.961	31.535	0.083	0.083	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.071	-0.039	33.738	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.009	-0.016	26.413	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.783	-0.892	28.131	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.012	0.010	23.382	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.030	-0.014	21.830	0.012	0.012	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.065	0.042	18.480	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.050	0.008	14.820	0.016	0.016	0.000	0.000	0.000	0.000
269	A	269	GLY	0	-0.044	-0.021	16.758	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.077	-0.063	17.633	0.035	0.035	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.052	-0.030	20.689	0.013	0.013	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.860	-0.934	22.129	-0.063	-0.063	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.001	0.013	17.553	0.011	0.011	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.010	0.016	18.786	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	TRP	0	0.011	-0.035	13.501	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.836	-0.919	13.467	0.040	0.040	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.899	-0.957	13.752	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.022	-0.012	13.510	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.053	0.021	7.893	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.832	0.922	10.564	-0.139	-0.139	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.022	0.007	12.428	0.027	0.027	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.045	0.011	10.707	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.907	0.966	8.729	-0.266	-0.266	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.087	-0.045	11.043	0.049	0.049	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.066	-0.028	14.600	0.031	0.031	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.929	-0.953	12.577	-0.223	-0.223	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.034	-0.039	10.675	0.025	0.025	0.000	0.000	0.000	0.000
288	A	288	GLN	0	-0.076	-0.066	9.310	-0.318	-0.318	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.002	0.019	10.332	-0.129	-0.129	0.000	0.000	0.000	0.000
290	A	290	PRO	0	-0.020	0.000	8.978	-0.246	-0.246	0.000	0.000	0.000	0.000
291	A	291	VAL	0	0.022	0.033	7.894	0.225	0.225	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.029	-0.058	9.571	-0.064	-0.064	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.010	0.006	11.134	0.029	0.029	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.807	-0.881	13.847	-0.217	-0.217	0.000	0.000	0.000	0.000
295	A	295	TRP	0	-0.058	-0.044	17.008	0.021	0.021	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.867	-0.965	18.756	-0.141	-0.141	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.822	-0.914	22.209	-0.103	-0.103	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.006	0.008	24.281	0.005	0.005	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.061	-0.017	26.965	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.089	-0.031	21.473	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.847	-0.928	24.970	-0.099	-0.099	0.000	0.000	0.000	0.000
302	A	302	ARG	1	0.852	0.914	21.267	0.136	0.136	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.022	-0.009	19.941	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.034	-0.009	20.035	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.035	-0.014	18.864	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.016	0.019	16.181	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.037	0.034	13.736	-0.042	-0.042	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.923	-0.943	13.218	-0.093	-0.093	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.011	-0.007	13.941	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.006	0.012	7.571	-0.037	-0.037	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.037	-0.021	9.314	-0.022	-0.022	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.858	0.932	10.295	0.118	0.118	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.007	0.005	9.371	0.032	0.032	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.971	0.986	4.482	0.290	0.402	-0.001	-0.004	-0.107	0.000
315	A	315	ALA	0	-0.037	0.002	6.513	0.124	0.124	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.063	-0.038	8.961	0.112	0.112	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.872	-0.934	3.003	-4.976	-2.619	0.518	-1.341	-1.535	-0.012
318	A	318	PHE	0	-0.055	-0.019	4.946	0.129	0.279	-0.001	-0.008	-0.140	0.000
319	A	319	GLU	-1	-0.913	-0.960	2.763	9.694	12.616	1.466	-1.633	-2.755	-0.017
320	A	320	PRO	0	-0.022	-0.015	5.318	-1.053	-1.009	-0.001	-0.003	-0.040	0.000
321	A	321	PRO	0	-0.034	-0.012	8.219	0.103	0.103	0.000	0.000	0.000	0.000

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