FMO DATABASE

FMODB ID: QYYRY

Calculation Name: 5GY3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GY3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J4

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4941351.28329
FMO2-HF: Nuclear repulsion	4818352.378072
FMO2-HF: Total energy	-122998.905218
FMO2-MP2: Total energy	-123361.047825

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:24:ASP)

Summations of interaction energy for fragment #1(A:24:ASP)

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.
-55.697	-51.651	7.119	-4.945	-6.221	-0.017

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.856 / q_NPA : -0.925

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	26	ALA	0	-0.036	-0.015	3.562	-16.777	-13.824	0.015	-1.434	-1.534	0.009
4	A	27	TRP	0	0.022	-0.006	2.437	-10.980	-9.678	0.347	-0.560	-1.089	0.001
5	A	28	GLU	-1	-0.832	-0.906	4.212	32.832	33.466	0.000	-0.144	-0.490	0.000
6	A	29	ARG	1	0.828	0.898	6.135	-28.219	-28.219	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.024	-0.020	7.613	-3.176	-3.176	0.000	0.000	0.000	0.000
8	A	31	LYS	1	0.785	0.861	5.774	-36.377	-36.377	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.045	-0.021	9.775	-2.168	-2.168	0.000	0.000	0.000	0.000
10	A	33	ARG	1	0.801	0.917	11.947	-21.506	-21.506	0.000	0.000	0.000	0.000
11	A	34	PHE	0	-0.032	-0.008	12.088	-1.366	-1.366	0.000	0.000	0.000	0.000
12	A	35	MET	0	-0.024	0.004	11.792	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	36	MET	0	-0.006	0.012	13.947	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	37	PRO	0	-0.021	-0.027	15.989	0.447	0.447	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.832	-0.905	17.227	13.569	13.569	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.025	0.018	16.040	-0.304	-0.304	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.850	0.918	16.926	-12.676	-12.676	0.000	0.000	0.000	0.000
18	A	41	ILE	0	0.007	0.005	12.416	0.738	0.738	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.056	-0.011	16.241	-1.135	-1.135	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.752	-0.867	17.704	14.752	14.752	0.000	0.000	0.000	0.000
21	A	44	THR	0	-0.013	-0.029	18.538	-0.736	-0.736	0.000	0.000	0.000	0.000
22	A	45	ALA	0	-0.026	0.012	20.931	-0.512	-0.512	0.000	0.000	0.000	0.000
23	A	46	ASN	0	-0.066	-0.048	22.543	-1.053	-1.053	0.000	0.000	0.000	0.000
24	A	47	GLY	0	-0.001	-0.008	24.895	-0.369	-0.369	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.054	-0.039	22.063	0.245	0.245	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.036	0.000	23.031	-0.128	-0.128	0.000	0.000	0.000	0.000
27	A	50	SER	0	0.018	-0.010	20.091	0.475	0.475	0.000	0.000	0.000	0.000
28	A	51	HIS	0	-0.050	-0.039	19.810	-0.688	-0.688	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.034	0.019	19.795	0.746	0.746	0.000	0.000	0.000	0.000
30	A	53	GLU	-1	-0.756	-0.840	18.383	15.493	15.493	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.055	0.031	16.221	0.826	0.826	0.000	0.000	0.000	0.000
32	A	55	GLN	0	-0.019	-0.022	14.972	1.256	1.256	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.037	0.010	15.074	0.677	0.677	0.000	0.000	0.000	0.000
34	A	57	PHE	0	-0.026	-0.023	13.183	0.946	0.946	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.051	0.027	10.602	1.638	1.638	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.042	-0.005	10.251	1.013	1.013	0.000	0.000	0.000	0.000
37	A	60	LEU	0	-0.001	-0.011	11.343	0.701	0.701	0.000	0.000	0.000	0.000
38	A	61	LEU	0	-0.012	-0.001	7.173	1.304	1.304	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.009	0.017	6.458	2.930	2.930	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.061	-0.034	7.579	0.985	0.985	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.032	-0.011	7.212	0.480	0.480	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.018	-0.017	2.051	6.498	4.992	6.760	-2.660	-2.594	-0.027
43	A	66	ASN	0	0.004	0.011	4.438	-0.670	-0.554	-0.001	-0.013	-0.102	0.000
44	A	67	ASP	-1	-0.734	-0.841	5.807	26.196	26.196	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.843	0.905	7.746	-17.286	-17.286	0.000	0.000	0.000	0.000
46	A	69	PRO	0	-0.004	-0.012	10.176	-1.189	-1.189	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.013	-0.002	9.130	-1.303	-1.303	0.000	0.000	0.000	0.000
48	A	71	PHE	0	0.022	0.007	10.944	-1.388	-1.388	0.000	0.000	0.000	0.000
49	A	72	ASP	-1	-0.769	-0.861	12.534	14.599	14.599	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.929	0.979	12.913	-19.185	-19.185	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.002	0.004	11.240	-0.732	-0.732	0.000	0.000	0.000	0.000
52	A	75	TRP	0	0.018	0.017	15.684	-0.883	-0.883	0.000	0.000	0.000	0.000
53	A	76	GLN	0	0.017	0.009	18.070	-0.318	-0.318	0.000	0.000	0.000	0.000
54	A	77	TRP	0	0.018	0.027	19.331	-0.554	-0.554	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.008	-0.032	18.670	-0.433	-0.433	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.874	-0.925	21.376	10.472	10.472	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.067	-0.060	23.654	-0.506	-0.506	0.000	0.000	0.000	0.000
58	A	81	THR	0	-0.057	-0.015	24.350	-0.519	-0.519	0.000	0.000	0.000	0.000
59	A	82	LEU	0	0.013	-0.002	22.455	-0.222	-0.222	0.000	0.000	0.000	0.000
60	A	83	ARG	1	0.736	0.880	25.493	-11.046	-11.046	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.741	-0.842	27.646	8.506	8.506	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.918	0.941	29.501	-9.564	-9.564	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.058	-0.029	33.305	-0.214	-0.214	0.000	0.000	0.000	0.000
64	A	87	ASN	0	-0.062	-0.059	31.925	0.086	0.086	0.000	0.000	0.000	0.000
65	A	88	GLY	0	0.030	0.040	30.232	0.027	0.027	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.033	0.008	27.490	0.390	0.390	0.000	0.000	0.000	0.000
67	A	90	PHE	0	-0.032	-0.033	23.671	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	91	TYR	0	-0.011	-0.017	26.613	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	92	TRP	0	-0.012	-0.031	25.181	0.580	0.580	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.923	0.969	24.483	-10.219	-10.219	0.000	0.000	0.000	0.000
71	A	94	TYR	0	0.035	0.015	24.171	-0.298	-0.298	0.000	0.000	0.000	0.000
72	A	95	ASN	0	0.003	-0.014	25.274	0.572	0.572	0.000	0.000	0.000	0.000
73	A	96	PRO	0	0.021	0.002	24.530	-0.352	-0.352	0.000	0.000	0.000	0.000
74	A	97	VAL	0	-0.003	0.005	27.439	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.037	-0.006	30.704	-0.295	-0.295	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.001	-0.016	32.922	0.059	0.059	0.000	0.000	0.000	0.000
77	A	100	ASP	-1	-0.770	-0.865	33.434	8.654	8.654	0.000	0.000	0.000	0.000
78	A	101	PRO	0	-0.035	-0.012	28.539	0.073	0.073	0.000	0.000	0.000	0.000
79	A	102	ILE	0	0.041	0.022	28.000	0.307	0.307	0.000	0.000	0.000	0.000
80	A	103	ALA	0	0.008	0.023	30.577	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	104	ASP	-1	-0.865	-0.922	31.004	9.034	9.034	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.788	0.885	31.511	-8.420	-8.420	0.000	0.000	0.000	0.000
83	A	106	ASN	0	0.001	-0.005	32.029	-0.337	-0.337	0.000	0.000	0.000	0.000
84	A	107	ASN	0	0.022	0.022	28.329	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	108	ALA	0	0.014	0.013	25.388	-0.161	-0.161	0.000	0.000	0.000	0.000
86	A	109	SER	0	0.017	-0.026	25.321	0.385	0.385	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.820	-0.895	22.860	12.648	12.648	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.046	0.006	20.797	0.582	0.582	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.783	-0.899	20.958	11.459	11.459	0.000	0.000	0.000	0.000
90	A	113	THR	0	-0.046	-0.032	21.739	0.099	0.099	0.000	0.000	0.000	0.000
91	A	114	LEU	0	-0.009	-0.003	16.896	0.449	0.449	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.010	0.004	17.503	0.708	0.708	0.000	0.000	0.000	0.000
93	A	116	ALA	0	-0.006	0.002	18.590	0.295	0.295	0.000	0.000	0.000	0.000
94	A	117	TRP	0	0.028	0.008	16.563	0.300	0.300	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.017	0.008	14.262	0.512	0.512	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.015	-0.004	15.518	0.450	0.450	0.000	0.000	0.000	0.000
97	A	120	LEU	0	-0.043	-0.019	18.004	0.022	0.022	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.848	0.910	12.619	-20.221	-20.221	0.000	0.000	0.000	0.000
99	A	122	ALA	0	0.063	0.037	14.215	0.325	0.325	0.000	0.000	0.000	0.000
100	A	123	GLN	0	-0.049	-0.009	15.201	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.791	0.890	16.802	-14.488	-14.488	0.000	0.000	0.000	0.000
102	A	125	GLN	0	0.006	0.007	9.901	-0.587	-0.587	0.000	0.000	0.000	0.000
103	A	126	TRP	0	-0.018	-0.023	9.644	-0.402	-0.402	0.000	0.000	0.000	0.000
104	A	127	GLN	0	-0.045	-0.022	15.435	-1.322	-1.322	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.741	-0.819	18.921	12.407	12.407	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.986	0.966	20.454	-10.261	-10.261	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.840	0.888	21.195	-12.644	-12.644	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.008	-0.033	16.490	-0.207	-0.207	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.017	0.011	20.909	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.014	0.012	23.079	-0.232	-0.232	0.000	0.000	0.000	0.000
111	A	134	ALA	0	-0.006	0.003	22.508	-0.319	-0.319	0.000	0.000	0.000	0.000
112	A	135	SER	0	0.060	0.020	21.733	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	136	ASP	-1	-0.806	-0.858	23.712	10.711	10.711	0.000	0.000	0.000	0.000
114	A	137	ALA	0	-0.018	-0.001	27.267	-0.319	-0.319	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.007	0.015	22.839	-0.226	-0.226	0.000	0.000	0.000	0.000
116	A	139	THR	0	-0.020	-0.024	25.166	-0.270	-0.270	0.000	0.000	0.000	0.000
117	A	140	ALA	0	0.006	0.001	27.730	-0.266	-0.266	0.000	0.000	0.000	0.000
118	A	141	SER	0	-0.035	-0.042	29.399	-0.254	-0.254	0.000	0.000	0.000	0.000
119	A	142	LEU	0	0.001	-0.005	25.528	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.008	-0.002	30.169	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.883	0.957	32.952	-8.212	-8.212	0.000	0.000	0.000	0.000
122	A	145	TYR	0	-0.026	-0.014	33.408	-0.323	-0.323	0.000	0.000	0.000	0.000
123	A	146	THR	0	-0.037	-0.026	30.346	0.067	0.067	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.023	0.004	32.126	0.038	0.038	0.000	0.000	0.000	0.000
125	A	148	VAL	0	0.000	0.000	34.560	-0.221	-0.221	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.026	-0.033	38.132	0.120	0.120	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.018	-0.024	39.911	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	151	ALA	0	-0.001	0.007	41.045	0.115	0.115	0.000	0.000	0.000	0.000
129	A	152	GLY	0	-0.027	-0.003	42.885	0.004	0.004	0.000	0.000	0.000	0.000
130	A	153	ARG	1	0.820	0.908	37.512	-8.051	-8.051	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.005	0.020	36.136	-0.266	-0.266	0.000	0.000	0.000	0.000
132	A	155	VAL	0	0.016	-0.001	34.102	0.232	0.232	0.000	0.000	0.000	0.000
133	A	156	MET	0	-0.017	0.004	27.798	0.029	0.029	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.021	0.010	32.126	0.057	0.057	0.000	0.000	0.000	0.000
135	A	158	PRO	0	-0.006	0.002	29.812	0.252	0.252	0.000	0.000	0.000	0.000
136	A	159	GLY	0	0.044	0.024	29.610	0.339	0.339	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.036	-0.024	31.875	-0.252	-0.252	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.818	0.891	34.766	-8.749	-8.749	0.000	0.000	0.000	0.000
139	A	162	GLY	0	0.031	0.015	35.504	0.216	0.216	0.000	0.000	0.000	0.000
140	A	163	PHE	0	0.002	0.007	32.251	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.006	-0.007	37.066	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	165	LEU	0	0.006	0.007	40.158	-0.113	-0.113	0.000	0.000	0.000	0.000
143	A	166	ASN	0	-0.010	-0.019	43.485	0.068	0.068	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.837	-0.900	46.288	6.629	6.629	0.000	0.000	0.000	0.000
145	A	168	HIS	0	-0.077	-0.062	41.918	0.068	0.068	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.008	0.019	37.604	0.047	0.047	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.046	-0.030	36.504	0.007	0.007	0.000	0.000	0.000	0.000
148	A	171	LEU	0	0.008	-0.002	33.078	0.188	0.188	0.000	0.000	0.000	0.000
149	A	172	ASN	0	0.096	0.065	27.772	0.207	0.207	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.034	0.015	29.054	0.199	0.199	0.000	0.000	0.000	0.000
151	A	174	SER	0	-0.050	-0.040	23.929	0.403	0.403	0.000	0.000	0.000	0.000
152	A	175	TYR	0	-0.024	-0.019	23.984	0.358	0.358	0.000	0.000	0.000	0.000
153	A	176	PHE	0	-0.029	-0.007	26.028	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	177	ILE	0	-0.021	0.011	20.287	0.305	0.305	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.061	0.008	23.112	0.088	0.088	0.000	0.000	0.000	0.000
156	A	179	PRO	0	-0.017	0.006	18.854	-0.236	-0.236	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.019	0.015	20.177	0.267	0.267	0.000	0.000	0.000	0.000
158	A	181	TRP	0	0.033	-0.006	21.408	-0.407	-0.407	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.850	0.925	19.993	-14.244	-14.244	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.019	-0.008	21.033	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	184	PHE	0	-0.024	-0.022	21.930	-0.163	-0.163	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.003	0.004	25.484	-0.366	-0.366	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.889	-0.936	23.092	12.627	12.627	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.729	0.840	24.826	-10.892	-10.892	0.000	0.000	0.000	0.000
165	A	188	THR	0	0.016	-0.026	26.942	-0.421	-0.421	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.017	0.018	29.973	0.284	0.284	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.034	0.032	31.245	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.026	-0.004	32.300	0.187	0.187	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.012	0.033	33.780	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	193	TRP	0	0.047	0.024	28.022	0.077	0.077	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.982	0.989	29.717	-9.733	-9.733	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.025	-0.001	32.081	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	196	LEU	0	0.002	0.008	29.693	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.025	-0.017	26.377	0.193	0.193	0.000	0.000	0.000	0.000
175	A	198	THR	0	-0.029	-0.027	30.247	0.069	0.069	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.762	-0.873	33.333	8.232	8.232	0.000	0.000	0.000	0.000
177	A	200	GLY	0	0.008	0.010	30.915	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	201	GLN	0	-0.009	-0.011	28.770	0.189	0.189	0.000	0.000	0.000	0.000
179	A	202	ALA	0	-0.020	-0.007	31.266	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	203	LEU	0	-0.018	-0.018	34.166	-0.157	-0.157	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.016	-0.008	27.912	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	205	GLY	0	0.006	-0.003	32.352	0.054	0.054	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.042	-0.009	34.584	-0.187	-0.187	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.086	-0.023	32.881	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.055	0.026	34.897	0.198	0.198	0.000	0.000	0.000	0.000
186	A	209	TRP	0	-0.066	-0.023	34.630	-0.206	-0.206	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.053	0.028	36.588	0.204	0.204	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.927	0.940	38.255	-7.621	-7.621	0.000	0.000	0.000	0.000
189	A	212	SER	0	-0.004	0.007	32.701	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	213	HIS	0	-0.004	0.005	33.584	0.205	0.205	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.015	0.025	29.215	0.157	0.157	0.000	0.000	0.000	0.000
192	A	215	PRO	0	0.002	0.001	29.609	-0.327	-0.327	0.000	0.000	0.000	0.000
193	A	216	SER	0	0.014	-0.032	31.035	0.174	0.174	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.799	-0.878	27.799	11.115	11.115	0.000	0.000	0.000	0.000
195	A	218	TRP	0	0.017	0.011	29.200	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.023	-0.010	32.723	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.015	0.014	35.498	0.015	0.015	0.000	0.000	0.000	0.000
198	A	221	LEU	0	-0.015	-0.012	37.460	-0.104	-0.104	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.844	0.895	39.641	-6.673	-6.673	0.000	0.000	0.000	0.000
200	A	223	ALA	0	0.017	-0.008	43.293	0.066	0.066	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.818	-0.885	45.301	6.727	6.727	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.019	0.013	42.279	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.899	0.966	41.823	-6.680	-6.680	0.000	0.000	0.000	0.000
204	A	227	MET	0	-0.007	0.012	36.940	0.153	0.153	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.036	-0.019	39.679	-0.154	-0.154	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.030	0.017	36.502	0.103	0.103	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.030	-0.007	36.083	-0.250	-0.250	0.000	0.000	0.000	0.000
208	A	231	LYS	1	0.861	0.903	37.954	-7.283	-7.283	0.000	0.000	0.000	0.000
209	A	232	GLU	-1	-0.813	-0.882	38.099	7.555	7.555	0.000	0.000	0.000	0.000
210	A	233	TRP	0	0.024	0.019	32.386	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	234	PRO	0	0.004	-0.005	34.049	-0.151	-0.151	0.000	0.000	0.000	0.000
212	A	235	PRO	0	0.009	0.032	34.328	0.269	0.269	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.822	0.881	31.549	-9.373	-9.373	0.000	0.000	0.000	0.000
214	A	237	MET	0	0.003	0.053	26.547	0.193	0.193	0.000	0.000	0.000	0.000
215	A	238	SER	0	-0.033	-0.089	26.963	0.040	0.040	0.000	0.000	0.000	0.000
216	A	239	PHE	0	0.023	0.010	22.865	0.295	0.295	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.782	-0.857	22.879	12.238	12.238	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.015	-0.028	23.909	0.395	0.395	0.000	0.000	0.000	0.000
219	A	242	ILE	0	0.026	0.008	20.884	0.119	0.119	0.000	0.000	0.000	0.000
220	A	243	ARG	1	0.824	0.881	19.433	-12.785	-12.785	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.022	0.012	20.983	0.293	0.293	0.000	0.000	0.000	0.000
222	A	245	PRO	0	-0.024	-0.002	21.986	0.115	0.115	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.017	0.018	14.980	0.398	0.398	0.000	0.000	0.000	0.000
224	A	247	TYR	0	0.028	-0.010	17.536	0.813	0.813	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.018	-0.008	20.249	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.004	-0.003	18.841	-0.078	-0.078	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.054	-0.041	13.475	0.407	0.407	0.000	0.000	0.000	0.000
228	A	251	ALA	0	-0.064	-0.033	18.133	0.229	0.229	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.790	-0.894	21.341	11.623	11.623	0.000	0.000	0.000	0.000
230	A	253	PRO	0	0.033	0.024	19.523	-0.464	-0.464	0.000	0.000	0.000	0.000
231	A	254	GLN	0	-0.047	-0.024	22.226	-0.032	-0.032	0.000	0.000	0.000	0.000
232	A	255	SER	0	-0.036	-0.016	25.694	-0.673	-0.673	0.000	0.000	0.000	0.000
233	A	256	ALA	0	-0.010	-0.011	27.620	0.092	0.092	0.000	0.000	0.000	0.000
234	A	257	LEU	0	0.009	0.008	28.452	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.003	-0.010	23.123	0.049	0.049	0.000	0.000	0.000	0.000
236	A	259	ALA	0	-0.025	0.003	27.099	0.129	0.129	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.033	0.022	30.099	0.022	0.022	0.000	0.000	0.000	0.000
238	A	261	TRP	0	0.024	-0.005	25.565	0.128	0.128	0.000	0.000	0.000	0.000
239	A	262	LYS	1	0.900	0.949	24.070	-12.359	-12.359	0.000	0.000	0.000	0.000
240	A	263	ALA	0	0.044	0.023	27.010	0.034	0.034	0.000	0.000	0.000	0.000
241	A	264	TRP	0	0.000	-0.005	26.844	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.018	0.004	23.074	0.148	0.148	0.000	0.000	0.000	0.000
243	A	266	GLN	0	-0.009	-0.001	26.431	0.049	0.049	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.105	-0.052	28.471	-0.298	-0.298	0.000	0.000	0.000	0.000
245	A	268	TYR	0	0.027	0.003	28.361	-0.341	-0.341	0.000	0.000	0.000	0.000
246	A	269	PRO	0	0.024	0.017	27.878	0.341	0.341	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.827	0.890	16.541	-17.045	-17.045	0.000	0.000	0.000	0.000
248	A	271	LEU	0	-0.016	-0.016	21.000	0.246	0.246	0.000	0.000	0.000	0.000
249	A	272	GLN	0	-0.045	-0.042	24.377	-0.251	-0.251	0.000	0.000	0.000	0.000
250	A	273	THR	0	0.015	0.022	24.694	-0.351	-0.351	0.000	0.000	0.000	0.000
251	A	274	PRO	0	-0.015	-0.001	26.086	0.416	0.416	0.000	0.000	0.000	0.000
252	A	275	ALA	0	-0.008	-0.009	25.332	0.260	0.260	0.000	0.000	0.000	0.000
253	A	276	TRP	0	-0.007	0.000	26.076	0.122	0.122	0.000	0.000	0.000	0.000
254	A	277	ILE	0	-0.010	-0.006	28.867	-0.211	-0.211	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.006	-0.008	32.278	0.033	0.033	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.004	0.002	33.289	-0.196	-0.196	0.000	0.000	0.000	0.000
257	A	280	SER	0	0.023	0.000	36.116	-0.243	-0.243	0.000	0.000	0.000	0.000
258	A	281	THR	0	-0.037	-0.018	38.953	-0.147	-0.147	0.000	0.000	0.000	0.000
259	A	282	ASN	0	-0.033	-0.023	37.329	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.804	-0.862	36.383	8.757	8.757	0.000	0.000	0.000	0.000
261	A	284	VAL	0	0.001	-0.009	32.558	0.199	0.199	0.000	0.000	0.000	0.000
262	A	285	ALA	0	-0.004	0.013	29.685	-0.176	-0.176	0.000	0.000	0.000	0.000
263	A	286	PRO	0	-0.031	-0.016	31.685	0.071	0.071	0.000	0.000	0.000	0.000
264	A	287	TRP	0	-0.003	-0.008	24.251	0.156	0.156	0.000	0.000	0.000	0.000
265	A	288	TYR	0	0.045	0.026	25.533	-0.103	-0.103	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.042	-0.011	21.462	0.507	0.507	0.000	0.000	0.000	0.000
267	A	290	ALA	0	0.039	0.018	19.738	0.110	0.110	0.000	0.000	0.000	0.000
268	A	291	GLY	0	0.020	-0.001	15.572	0.092	0.092	0.000	0.000	0.000	0.000
269	A	292	GLY	0	0.021	0.007	14.579	0.482	0.482	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.007	-0.001	15.510	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	294	LEU	0	-0.040	-0.004	17.495	-0.436	-0.436	0.000	0.000	0.000	0.000
272	A	295	ALA	0	0.063	0.034	13.201	-0.175	-0.175	0.000	0.000	0.000	0.000
273	A	296	VAL	0	0.044	0.016	15.265	0.205	0.205	0.000	0.000	0.000	0.000
274	A	297	ARG	1	0.854	0.895	17.578	-14.903	-14.903	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.806	-0.880	16.330	17.101	17.101	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.033	-0.010	14.922	-0.220	-0.220	0.000	0.000	0.000	0.000
277	A	300	THR	0	-0.035	-0.037	17.282	-0.668	-0.668	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.074	-0.039	20.845	-0.687	-0.687	0.000	0.000	0.000	0.000
279	A	302	GLY	0	0.000	0.022	18.566	-0.390	-0.390	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.828	-0.895	18.861	14.976	14.976	0.000	0.000	0.000	0.000
281	A	304	PRO	0	-0.015	-0.021	15.792	1.054	1.054	0.000	0.000	0.000	0.000
282	A	305	GLN	0	0.042	0.033	11.976	1.748	1.748	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.899	-0.934	8.837	29.657	29.657	0.000	0.000	0.000	0.000
284	A	307	ALA	0	0.025	0.007	4.029	-1.514	-1.272	0.000	-0.051	-0.191	0.000
285	A	308	PRO	0	-0.031	-0.006	4.824	-4.035	-3.998	-0.001	-0.004	-0.032	0.000
286	A	309	GLN	0	0.026	0.003	5.813	4.714	4.714	0.000	0.000	0.000	0.000
287	A	310	ILE	0	-0.039	-0.007	7.622	-3.465	-3.465	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.797	-0.894	10.235	21.133	21.133	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.801	-0.910	13.695	20.465	20.465	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.884	0.946	16.424	-16.495	-16.495	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.771	-0.842	12.704	22.306	22.306	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.801	-0.900	16.108	15.944	15.944	0.000	0.000	0.000	0.000
293	A	316	TYR	0	0.025	-0.009	15.234	1.470	1.470	0.000	0.000	0.000	0.000
294	A	317	TYR	0	-0.007	-0.010	14.773	1.377	1.377	0.000	0.000	0.000	0.000
295	A	318	SER	0	-0.063	-0.061	15.369	0.634	0.634	0.000	0.000	0.000	0.000
296	A	319	ALA	0	0.032	0.008	11.090	1.234	1.234	0.000	0.000	0.000	0.000
297	A	320	SER	0	0.001	0.002	10.435	2.639	2.639	0.000	0.000	0.000	0.000
298	A	321	LEU	0	-0.002	0.004	11.467	1.370	1.370	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.775	0.873	9.973	-24.199	-24.199	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.024	-0.025	6.073	4.593	4.593	0.000	0.000	0.000	0.000
301	A	324	LEU	0	-0.010	0.000	8.369	0.781	0.781	0.000	0.000	0.000	0.000
302	A	325	VAL	0	0.014	0.012	11.358	-0.613	-0.613	0.000	0.000	0.000	0.000
303	A	326	TRP	0	0.015	0.015	3.957	-5.052	-4.784	-0.001	-0.079	-0.189	0.000
304	A	327	LEU	0	0.015	0.005	8.932	0.017	0.017	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.006	0.003	9.960	-1.250	-1.250	0.000	0.000	0.000	0.000
306	A	329	LYS	1	0.796	0.874	9.592	-29.215	-29.215	0.000	0.000	0.000	0.000
307	A	330	GLN	0	-0.050	-0.025	7.901	-1.259	-1.259	0.000	0.000	0.000	0.000
308	A	331	ASP	-1	-0.786	-0.871	11.138	20.409	20.409	0.000	0.000	0.000	0.000
309	A	332	GLN	0	-0.066	-0.020	14.339	-2.029	-2.029	0.000	0.000	0.000	0.000
310	A	333	ARG	1	0.807	0.922	11.051	-24.055	-24.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)