FMO DATABASE

FMODB ID: Z66JN

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	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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4928248.228778
FMO2-HF: Nuclear repulsion	4805250.16877
FMO2-HF: Total energy	-122998.060008
FMO2-MP2: Total energy	-123360.349337

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.
-38.743	-33.553	3.064	-3.265	-4.987	-0.001

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 : -0.852 / q_NPA : -0.930

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	-0.017	0.004	3.178	-9.264	-6.801	0.030	-1.121	-1.372	0.006
4	A	27	TRP	0	0.033	-0.003	2.439	-8.018	-6.500	0.376	-0.721	-1.173	0.005
5	A	28	GLU	-1	-0.858	-0.937	3.545	27.650	28.232	0.002	-0.125	-0.459	0.000
6	A	29	ARG	1	0.870	0.944	5.489	-24.089	-24.089	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.026	-0.026	7.420	-2.383	-2.383	0.000	0.000	0.000	0.000
8	A	31	LYS	1	0.819	0.895	6.094	-30.815	-30.815	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.029	-0.006	9.545	-1.678	-1.678	0.000	0.000	0.000	0.000
10	A	33	ARG	1	0.823	0.916	11.604	-19.226	-19.226	0.000	0.000	0.000	0.000
11	A	34	PHE	0	-0.028	-0.009	12.095	-1.112	-1.112	0.000	0.000	0.000	0.000
12	A	35	MET	0	-0.030	0.009	11.902	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	36	MET	0	-0.017	-0.001	13.906	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	37	PRO	0	0.005	-0.013	16.217	0.411	0.411	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.850	-0.897	17.465	13.062	13.062	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.011	0.001	16.030	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	40	ARG	1	0.852	0.916	16.868	-12.135	-12.135	0.000	0.000	0.000	0.000
18	A	41	ILE	0	0.016	0.013	12.597	0.708	0.708	0.000	0.000	0.000	0.000
19	A	42	ILE	0	-0.071	0.002	16.402	-0.952	-0.952	0.000	0.000	0.000	0.000
20	A	43	ASP	-1	-0.805	-0.929	17.764	14.174	14.174	0.000	0.000	0.000	0.000
21	A	44	THR	0	-0.029	-0.036	18.241	-0.627	-0.627	0.000	0.000	0.000	0.000
22	A	45	ALA	0	-0.033	0.004	20.910	-0.411	-0.411	0.000	0.000	0.000	0.000
23	A	46	ASN	0	-0.011	0.004	23.020	-0.623	-0.623	0.000	0.000	0.000	0.000
24	A	47	GLY	0	-0.008	-0.014	25.042	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.019	-0.026	22.192	0.216	0.216	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.047	-0.008	23.030	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	50	SER	0	0.021	-0.019	19.978	0.451	0.451	0.000	0.000	0.000	0.000
28	A	51	HIS	0	0.000	-0.005	19.647	-0.603	-0.603	0.000	0.000	0.000	0.000
29	A	52	THR	0	0.032	0.018	20.459	0.668	0.668	0.000	0.000	0.000	0.000
30	A	53	GLU	-1	-0.825	-0.898	19.013	14.834	14.834	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.031	0.019	16.991	0.876	0.876	0.000	0.000	0.000	0.000
32	A	55	GLN	0	-0.031	-0.026	15.645	1.090	1.090	0.000	0.000	0.000	0.000
33	A	56	GLY	0	0.030	0.008	15.680	0.823	0.823	0.000	0.000	0.000	0.000
34	A	57	PHE	0	-0.012	-0.020	13.986	1.104	1.104	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.036	0.025	11.351	1.778	1.778	0.000	0.000	0.000	0.000
36	A	59	MET	0	-0.051	-0.013	10.917	1.261	1.261	0.000	0.000	0.000	0.000
37	A	60	LEU	0	-0.005	-0.009	12.073	0.997	0.997	0.000	0.000	0.000	0.000
38	A	61	LEU	0	-0.019	-0.006	7.725	1.866	1.866	0.000	0.000	0.000	0.000
39	A	62	ALA	0	0.005	0.013	7.028	3.542	3.542	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.052	-0.025	8.211	1.600	1.600	0.000	0.000	0.000	0.000
41	A	64	ALA	0	-0.042	-0.011	7.253	1.081	1.081	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.028	-0.025	2.253	9.441	9.770	2.659	-1.274	-1.714	-0.012
43	A	66	ASN	0	-0.022	-0.002	4.707	-1.064	-0.954	-0.001	-0.001	-0.107	0.000
44	A	67	ASP	-1	-0.748	-0.853	6.209	26.707	26.707	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.906	0.944	8.220	-19.000	-19.000	0.000	0.000	0.000	0.000
46	A	69	PRO	0	0.037	0.007	10.668	-1.310	-1.310	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.034	-0.003	9.429	-1.409	-1.409	0.000	0.000	0.000	0.000
48	A	71	PHE	0	0.057	0.020	11.346	-1.267	-1.267	0.000	0.000	0.000	0.000
49	A	72	ASP	-1	-0.808	-0.873	12.919	15.348	15.348	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.911	0.959	11.904	-20.042	-20.042	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.007	0.001	11.533	-0.740	-0.740	0.000	0.000	0.000	0.000
52	A	75	TRP	0	0.036	0.019	15.944	-0.908	-0.908	0.000	0.000	0.000	0.000
53	A	76	GLN	0	0.017	0.012	18.425	-0.329	-0.329	0.000	0.000	0.000	0.000
54	A	77	TRP	0	0.016	0.030	19.506	-0.574	-0.574	0.000	0.000	0.000	0.000
55	A	78	THR	0	-0.006	-0.034	19.034	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	79	ASP	-1	-0.901	-0.942	21.745	10.727	10.727	0.000	0.000	0.000	0.000
57	A	80	SER	0	-0.086	-0.059	23.916	-0.535	-0.535	0.000	0.000	0.000	0.000
58	A	81	THR	0	-0.053	-0.022	24.162	-0.537	-0.537	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.001	-0.015	23.073	-0.312	-0.312	0.000	0.000	0.000	0.000
60	A	83	ARG	1	0.775	0.912	26.073	-11.150	-11.150	0.000	0.000	0.000	0.000
61	A	84	ASP	-1	-0.799	-0.876	28.307	8.561	8.561	0.000	0.000	0.000	0.000
62	A	85	LYS	1	0.925	0.930	31.168	-9.160	-9.160	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.099	-0.048	33.783	-0.185	-0.185	0.000	0.000	0.000	0.000
64	A	87	ASN	0	0.037	0.009	32.836	0.055	0.055	0.000	0.000	0.000	0.000
65	A	88	GLY	0	-0.008	0.013	31.070	0.103	0.103	0.000	0.000	0.000	0.000
66	A	89	LEU	0	-0.043	-0.007	28.441	0.405	0.405	0.000	0.000	0.000	0.000
67	A	90	PHE	0	-0.020	-0.016	24.643	0.024	0.024	0.000	0.000	0.000	0.000
68	A	91	TYR	0	0.016	0.008	27.599	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	92	TRP	0	-0.009	-0.018	25.906	0.563	0.563	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.929	0.976	25.112	-9.744	-9.744	0.000	0.000	0.000	0.000
71	A	94	TYR	0	0.038	0.008	24.343	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	95	ASN	0	-0.004	-0.021	25.445	0.499	0.499	0.000	0.000	0.000	0.000
73	A	96	PRO	0	0.028	0.010	24.731	-0.334	-0.334	0.000	0.000	0.000	0.000
74	A	97	VAL	0	0.005	0.001	27.669	-0.198	-0.198	0.000	0.000	0.000	0.000
75	A	98	ALA	0	-0.082	-0.027	30.574	-0.299	-0.299	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.008	-0.006	32.881	0.046	0.046	0.000	0.000	0.000	0.000
77	A	100	ASP	-1	-0.849	-0.920	33.926	8.519	8.519	0.000	0.000	0.000	0.000
78	A	101	PRO	0	-0.038	-0.016	29.041	0.084	0.084	0.000	0.000	0.000	0.000
79	A	102	ILE	0	-0.007	0.003	28.709	0.347	0.347	0.000	0.000	0.000	0.000
80	A	103	ALA	0	0.047	0.021	31.148	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	104	ASP	-1	-0.872	-0.934	31.827	8.838	8.838	0.000	0.000	0.000	0.000
82	A	105	LYS	1	0.863	0.935	32.037	-8.435	-8.435	0.000	0.000	0.000	0.000
83	A	106	ASN	0	-0.031	-0.012	32.813	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	107	ASN	0	0.032	0.013	28.987	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	108	ALA	0	0.020	0.010	26.132	-0.203	-0.203	0.000	0.000	0.000	0.000
86	A	109	SER	0	-0.006	-0.032	26.289	0.367	0.367	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.855	-0.921	23.287	12.798	12.798	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.049	0.020	21.772	0.656	0.656	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.779	-0.902	21.893	11.521	11.521	0.000	0.000	0.000	0.000
90	A	113	THR	0	-0.060	-0.040	22.186	0.160	0.160	0.000	0.000	0.000	0.000
91	A	114	LEU	0	0.004	0.001	17.512	0.549	0.549	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.020	0.014	18.238	0.842	0.842	0.000	0.000	0.000	0.000
93	A	116	ALA	0	0.006	0.010	19.479	0.366	0.366	0.000	0.000	0.000	0.000
94	A	117	TRP	0	0.011	0.010	17.249	0.231	0.231	0.000	0.000	0.000	0.000
95	A	118	ALA	0	0.016	0.003	14.926	0.598	0.598	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.009	0.000	16.092	0.614	0.614	0.000	0.000	0.000	0.000
97	A	120	LEU	0	-0.026	-0.016	18.639	0.066	0.066	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.822	0.885	12.271	-21.610	-21.610	0.000	0.000	0.000	0.000
99	A	122	ALA	0	0.050	0.033	14.658	0.789	0.789	0.000	0.000	0.000	0.000
100	A	123	GLN	0	-0.072	-0.025	15.673	0.043	0.043	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.926	0.961	16.927	-15.464	-15.464	0.000	0.000	0.000	0.000
102	A	125	GLN	0	0.011	0.030	10.912	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	126	TRP	0	-0.008	-0.023	10.503	-0.536	-0.536	0.000	0.000	0.000	0.000
104	A	127	GLN	0	-0.068	-0.028	16.209	-1.600	-1.600	0.000	0.000	0.000	0.000
105	A	128	ASP	-1	-0.759	-0.844	19.789	12.853	12.853	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.976	0.971	21.374	-10.901	-10.901	0.000	0.000	0.000	0.000
107	A	130	ARG	1	0.839	0.878	22.192	-13.105	-13.105	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.015	-0.031	17.282	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.034	0.011	21.397	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	133	ILE	0	-0.019	-0.008	23.332	-0.326	-0.326	0.000	0.000	0.000	0.000
111	A	134	ALA	0	-0.011	0.001	23.110	-0.353	-0.353	0.000	0.000	0.000	0.000
112	A	135	SER	0	-0.024	-0.027	22.103	-0.407	-0.407	0.000	0.000	0.000	0.000
113	A	136	ASP	-1	-0.756	-0.853	24.041	11.155	11.155	0.000	0.000	0.000	0.000
114	A	137	ALA	0	-0.025	-0.003	27.530	-0.359	-0.359	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.018	0.021	23.877	-0.270	-0.270	0.000	0.000	0.000	0.000
116	A	139	THR	0	-0.011	-0.005	25.447	-0.353	-0.353	0.000	0.000	0.000	0.000
117	A	140	ALA	0	0.011	0.004	28.007	-0.289	-0.289	0.000	0.000	0.000	0.000
118	A	141	SER	0	-0.033	-0.035	30.210	-0.319	-0.319	0.000	0.000	0.000	0.000
119	A	142	LEU	0	0.003	-0.002	26.030	-0.248	-0.248	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.022	0.001	30.652	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.900	0.967	33.288	-8.301	-8.301	0.000	0.000	0.000	0.000
122	A	145	TYR	0	-0.009	-0.023	34.029	-0.295	-0.295	0.000	0.000	0.000	0.000
123	A	146	THR	0	-0.032	-0.021	30.972	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.030	0.002	32.609	0.033	0.033	0.000	0.000	0.000	0.000
125	A	148	VAL	0	-0.010	0.001	35.170	-0.229	-0.229	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.032	-0.028	38.495	0.115	0.115	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.024	-0.027	40.534	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	151	ALA	0	0.019	0.019	41.416	0.131	0.131	0.000	0.000	0.000	0.000
129	A	152	GLY	0	-0.042	-0.016	43.098	0.034	0.034	0.000	0.000	0.000	0.000
130	A	153	ARG	1	0.861	0.938	37.938	-8.127	-8.127	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.041	0.028	36.248	-0.309	-0.309	0.000	0.000	0.000	0.000
132	A	155	VAL	0	-0.003	-0.009	34.729	0.230	0.230	0.000	0.000	0.000	0.000
133	A	156	MET	0	-0.009	0.004	28.023	0.009	0.009	0.000	0.000	0.000	0.000
134	A	157	LEU	0	-0.004	-0.005	32.633	0.049	0.049	0.000	0.000	0.000	0.000
135	A	158	PRO	0	0.000	0.000	30.545	0.311	0.311	0.000	0.000	0.000	0.000
136	A	159	GLY	0	0.050	0.028	30.368	0.338	0.338	0.000	0.000	0.000	0.000
137	A	160	VAL	0	-0.035	-0.013	32.655	-0.262	-0.262	0.000	0.000	0.000	0.000
138	A	161	LYS	1	0.920	0.951	35.343	-8.430	-8.430	0.000	0.000	0.000	0.000
139	A	162	GLY	0	0.015	0.002	36.364	0.197	0.197	0.000	0.000	0.000	0.000
140	A	163	PHE	0	0.014	0.015	33.100	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.012	-0.004	38.006	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	165	LEU	0	-0.019	-0.004	40.770	-0.148	-0.148	0.000	0.000	0.000	0.000
143	A	166	ASN	0	0.002	-0.006	43.676	0.058	0.058	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.853	-0.916	46.135	6.654	6.654	0.000	0.000	0.000	0.000
145	A	168	HIS	0	-0.065	-0.061	42.353	0.047	0.047	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.007	0.023	38.337	0.037	0.037	0.000	0.000	0.000	0.000
147	A	170	ASN	0	-0.029	-0.010	36.508	0.000	0.000	0.000	0.000	0.000	0.000
148	A	171	LEU	0	0.003	-0.016	33.539	0.164	0.164	0.000	0.000	0.000	0.000
149	A	172	ASN	0	0.076	0.046	28.132	0.176	0.176	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.039	0.017	29.222	0.261	0.261	0.000	0.000	0.000	0.000
151	A	174	SER	0	-0.050	-0.031	24.299	0.462	0.462	0.000	0.000	0.000	0.000
152	A	175	TYR	0	-0.008	-0.018	24.241	0.396	0.396	0.000	0.000	0.000	0.000
153	A	176	PHE	0	-0.036	-0.016	26.285	-0.097	-0.097	0.000	0.000	0.000	0.000
154	A	177	ILE	0	-0.033	0.009	20.668	0.325	0.325	0.000	0.000	0.000	0.000
155	A	178	PHE	0	0.061	0.009	23.581	0.137	0.137	0.000	0.000	0.000	0.000
156	A	179	PRO	0	-0.022	-0.001	19.124	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	180	ALA	0	0.028	0.009	20.627	0.196	0.196	0.000	0.000	0.000	0.000
158	A	181	TRP	0	0.029	0.012	21.622	-0.374	-0.374	0.000	0.000	0.000	0.000
159	A	182	ARG	1	0.918	0.974	19.666	-15.098	-15.098	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.036	-0.017	20.773	-0.152	-0.152	0.000	0.000	0.000	0.000
161	A	184	PHE	0	-0.012	-0.020	22.166	-0.155	-0.155	0.000	0.000	0.000	0.000
162	A	185	ALA	0	0.005	0.009	25.376	-0.359	-0.359	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.953	-0.983	23.072	13.483	13.483	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.729	0.850	24.736	-11.798	-11.798	0.000	0.000	0.000	0.000
165	A	188	THR	0	0.016	-0.035	26.992	-0.472	-0.472	0.000	0.000	0.000	0.000
166	A	189	HIS	0	0.022	0.034	30.015	0.276	0.276	0.000	0.000	0.000	0.000
167	A	190	LEU	0	0.046	0.039	31.006	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.008	-0.016	32.207	0.153	0.153	0.000	0.000	0.000	0.000
169	A	192	ALA	0	0.024	0.019	34.011	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	193	TRP	0	0.047	0.021	28.310	0.076	0.076	0.000	0.000	0.000	0.000
171	A	194	ARG	1	0.968	0.983	30.218	-10.035	-10.035	0.000	0.000	0.000	0.000
172	A	195	THR	0	-0.010	0.001	32.118	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	196	LEU	0	0.010	0.019	29.834	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.016	-0.007	25.881	0.052	0.052	0.000	0.000	0.000	0.000
175	A	198	THR	0	-0.043	-0.028	30.567	0.026	0.026	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.774	-0.887	33.490	8.407	8.407	0.000	0.000	0.000	0.000
177	A	200	GLY	0	0.011	0.011	31.481	-0.106	-0.106	0.000	0.000	0.000	0.000
178	A	201	GLN	0	-0.023	-0.021	28.431	0.430	0.430	0.000	0.000	0.000	0.000
179	A	202	ALA	0	-0.016	0.002	31.597	-0.085	-0.085	0.000	0.000	0.000	0.000
180	A	203	LEU	0	-0.003	-0.011	34.602	-0.155	-0.155	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.034	0.001	28.388	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	205	GLY	0	-0.006	-0.012	32.859	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	206	GLN	0	-0.084	-0.036	34.515	-0.199	-0.199	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.100	-0.027	33.217	-0.078	-0.078	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.054	0.033	35.076	0.140	0.140	0.000	0.000	0.000	0.000
186	A	209	TRP	0	-0.062	-0.026	34.876	-0.189	-0.189	0.000	0.000	0.000	0.000
187	A	210	GLY	0	0.044	0.019	37.059	0.162	0.162	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.908	0.929	38.707	-7.489	-7.489	0.000	0.000	0.000	0.000
189	A	212	SER	0	-0.007	0.004	33.117	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	213	HIS	0	0.014	0.021	34.027	0.217	0.217	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.009	0.018	29.431	0.205	0.205	0.000	0.000	0.000	0.000
192	A	215	PRO	0	-0.003	-0.011	29.806	-0.333	-0.333	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.008	-0.027	31.028	0.169	0.169	0.000	0.000	0.000	0.000
194	A	217	ASP	-1	-0.794	-0.880	28.221	10.877	10.877	0.000	0.000	0.000	0.000
195	A	218	TRP	0	0.027	0.015	30.148	0.058	0.058	0.000	0.000	0.000	0.000
196	A	219	VAL	0	-0.015	-0.012	33.151	-0.194	-0.194	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.019	0.019	35.745	0.031	0.031	0.000	0.000	0.000	0.000
198	A	221	LEU	0	-0.018	-0.013	38.325	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.859	0.906	40.298	-6.691	-6.691	0.000	0.000	0.000	0.000
200	A	223	ALA	0	0.019	0.002	43.789	0.076	0.076	0.000	0.000	0.000	0.000
201	A	224	ASP	-1	-0.819	-0.897	45.709	6.723	6.723	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.014	0.004	42.812	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	226	LYS	1	0.897	0.965	42.352	-6.631	-6.631	0.000	0.000	0.000	0.000
204	A	227	MET	0	0.003	0.012	37.562	0.123	0.123	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.063	-0.033	40.026	-0.171	-0.171	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.026	0.021	36.790	0.114	0.114	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.013	-0.001	36.691	-0.238	-0.238	0.000	0.000	0.000	0.000
208	A	231	LYS	1	0.927	0.954	38.476	-7.153	-7.153	0.000	0.000	0.000	0.000
209	A	232	GLU	-1	-0.885	-0.949	38.388	7.657	7.657	0.000	0.000	0.000	0.000
210	A	233	TRP	0	0.025	0.023	33.247	0.003	0.003	0.000	0.000	0.000	0.000
211	A	234	PRO	0	-0.010	-0.010	34.028	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	235	PRO	0	0.037	0.042	34.314	0.279	0.279	0.000	0.000	0.000	0.000
213	A	236	ARG	1	0.926	0.940	31.398	-9.278	-9.278	0.000	0.000	0.000	0.000
214	A	237	MET	0	0.016	0.056	26.503	0.235	0.235	0.000	0.000	0.000	0.000
215	A	238	SER	0	-0.045	-0.081	27.145	0.001	0.001	0.000	0.000	0.000	0.000
216	A	239	PHE	0	0.020	0.008	22.661	0.289	0.289	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.794	-0.869	23.006	12.151	12.151	0.000	0.000	0.000	0.000
218	A	241	ALA	0	-0.013	-0.025	24.147	0.442	0.442	0.000	0.000	0.000	0.000
219	A	242	ILE	0	0.035	0.015	21.127	0.164	0.164	0.000	0.000	0.000	0.000
220	A	243	ARG	1	0.917	0.960	19.449	-12.890	-12.890	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.021	0.006	21.357	0.370	0.370	0.000	0.000	0.000	0.000
222	A	245	PRO	0	-0.024	-0.003	22.163	0.171	0.171	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.026	0.023	15.395	0.460	0.460	0.000	0.000	0.000	0.000
224	A	247	TYR	0	0.015	-0.013	18.288	0.889	0.889	0.000	0.000	0.000	0.000
225	A	248	LEU	0	-0.037	-0.021	20.775	0.013	0.013	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.005	0.004	18.878	0.007	0.007	0.000	0.000	0.000	0.000
227	A	250	TRP	0	-0.051	-0.042	13.950	0.223	0.223	0.000	0.000	0.000	0.000
228	A	251	ALA	0	-0.086	-0.041	18.108	0.297	0.297	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.847	-0.935	21.202	12.364	12.364	0.000	0.000	0.000	0.000
230	A	253	PRO	0	0.015	0.020	19.331	-0.615	-0.615	0.000	0.000	0.000	0.000
231	A	254	GLN	0	-0.072	-0.033	22.097	0.045	0.045	0.000	0.000	0.000	0.000
232	A	255	SER	0	0.015	0.022	25.269	-0.789	-0.789	0.000	0.000	0.000	0.000
233	A	256	ALA	0	0.035	0.001	27.248	0.043	0.043	0.000	0.000	0.000	0.000
234	A	257	LEU	0	-0.011	-0.002	28.303	-0.189	-0.189	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.012	-0.014	23.039	0.016	0.016	0.000	0.000	0.000	0.000
236	A	259	ALA	0	-0.028	0.006	27.127	0.082	0.082	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.046	0.017	30.148	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	261	TRP	0	0.032	0.001	25.788	0.076	0.076	0.000	0.000	0.000	0.000
239	A	262	LYS	1	0.956	0.971	24.280	-12.461	-12.461	0.000	0.000	0.000	0.000
240	A	263	ALA	0	0.018	0.023	27.341	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	264	TRP	0	0.002	0.003	26.831	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.015	-0.001	23.235	0.114	0.114	0.000	0.000	0.000	0.000
243	A	266	GLN	0	-0.019	-0.015	26.980	-0.232	-0.232	0.000	0.000	0.000	0.000
244	A	267	SER	0	-0.102	-0.036	29.011	-0.288	-0.288	0.000	0.000	0.000	0.000
245	A	268	TYR	0	0.020	-0.001	28.776	-0.363	-0.363	0.000	0.000	0.000	0.000
246	A	269	PRO	0	0.019	0.009	28.671	0.327	0.327	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.865	0.916	17.775	-15.935	-15.935	0.000	0.000	0.000	0.000
248	A	271	LEU	0	-0.024	-0.020	21.587	0.328	0.328	0.000	0.000	0.000	0.000
249	A	272	GLN	0	-0.061	-0.038	24.916	-0.127	-0.127	0.000	0.000	0.000	0.000
250	A	273	THR	0	0.037	0.026	25.185	-0.300	-0.300	0.000	0.000	0.000	0.000
251	A	274	PRO	0	-0.023	0.003	26.462	0.369	0.369	0.000	0.000	0.000	0.000
252	A	275	ALA	0	0.014	0.001	25.413	0.252	0.252	0.000	0.000	0.000	0.000
253	A	276	TRP	0	-0.009	-0.002	26.265	0.157	0.157	0.000	0.000	0.000	0.000
254	A	277	ILE	0	-0.003	-0.001	29.003	-0.197	-0.197	0.000	0.000	0.000	0.000
255	A	278	ASN	0	0.009	0.011	32.285	0.046	0.046	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.001	0.006	33.410	-0.169	-0.169	0.000	0.000	0.000	0.000
257	A	280	SER	0	-0.001	-0.005	36.121	-0.227	-0.227	0.000	0.000	0.000	0.000
258	A	281	THR	0	-0.021	-0.021	39.145	-0.110	-0.110	0.000	0.000	0.000	0.000
259	A	282	ASN	0	-0.019	-0.010	37.267	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.937	-0.951	36.548	8.256	8.256	0.000	0.000	0.000	0.000
261	A	284	VAL	0	-0.007	-0.007	32.505	0.216	0.216	0.000	0.000	0.000	0.000
262	A	285	ALA	0	-0.014	0.003	29.836	-0.185	-0.185	0.000	0.000	0.000	0.000
263	A	286	PRO	0	-0.003	-0.006	31.912	0.068	0.068	0.000	0.000	0.000	0.000
264	A	287	TRP	0	0.002	-0.003	23.969	0.118	0.118	0.000	0.000	0.000	0.000
265	A	288	TYR	0	0.045	0.009	25.926	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.065	-0.017	21.692	0.457	0.457	0.000	0.000	0.000	0.000
267	A	290	ALA	0	0.039	0.014	20.006	0.021	0.021	0.000	0.000	0.000	0.000
268	A	291	GLY	0	0.018	0.005	15.740	0.114	0.114	0.000	0.000	0.000	0.000
269	A	292	GLY	0	0.033	0.000	14.621	0.462	0.462	0.000	0.000	0.000	0.000
270	A	293	LEU	0	0.010	-0.001	15.544	0.009	0.009	0.000	0.000	0.000	0.000
271	A	294	LEU	0	-0.028	-0.006	17.980	-0.274	-0.274	0.000	0.000	0.000	0.000
272	A	295	ALA	0	0.065	0.036	13.713	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	296	VAL	0	0.037	0.014	15.761	0.265	0.265	0.000	0.000	0.000	0.000
274	A	297	ARG	1	0.872	0.924	17.975	-14.282	-14.282	0.000	0.000	0.000	0.000
275	A	298	ASP	-1	-0.798	-0.886	16.748	16.510	16.510	0.000	0.000	0.000	0.000
276	A	299	LEU	0	-0.054	-0.021	14.924	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	300	THR	0	-0.036	-0.032	17.465	-0.581	-0.581	0.000	0.000	0.000	0.000
278	A	301	LEU	0	-0.067	-0.045	21.134	-0.647	-0.647	0.000	0.000	0.000	0.000
279	A	302	GLY	0	-0.024	0.013	19.052	-0.382	-0.382	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.871	-0.915	19.076	14.501	14.501	0.000	0.000	0.000	0.000
281	A	304	PRO	0	-0.035	-0.026	15.806	1.093	1.093	0.000	0.000	0.000	0.000
282	A	305	GLN	0	0.036	0.013	12.180	0.458	0.458	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.905	-0.972	9.784	28.827	28.827	0.000	0.000	0.000	0.000
284	A	307	ALA	0	-0.014	0.002	4.948	-0.640	-0.536	-0.001	-0.002	-0.100	0.000
285	A	308	PRO	0	-0.013	0.000	5.899	-2.975	-2.975	0.000	0.000	0.000	0.000
286	A	309	GLN	0	0.014	-0.001	6.161	2.284	2.284	0.000	0.000	0.000	0.000
287	A	310	ILE	0	-0.042	-0.021	7.544	-1.971	-1.971	0.000	0.000	0.000	0.000
288	A	311	ASP	-1	-0.808	-0.914	10.084	18.486	18.486	0.000	0.000	0.000	0.000
289	A	312	ASP	-1	-0.889	-0.964	13.310	17.030	17.030	0.000	0.000	0.000	0.000
290	A	313	LYS	1	0.859	0.947	16.295	-14.436	-14.436	0.000	0.000	0.000	0.000
291	A	314	ASP	-1	-0.740	-0.814	12.979	19.622	19.622	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.818	-0.910	15.904	14.999	14.999	0.000	0.000	0.000	0.000
293	A	316	TYR	0	0.032	-0.003	15.359	1.253	1.253	0.000	0.000	0.000	0.000
294	A	317	TYR	0	0.014	0.000	15.095	1.234	1.234	0.000	0.000	0.000	0.000
295	A	318	SER	0	-0.052	-0.050	15.388	0.798	0.798	0.000	0.000	0.000	0.000
296	A	319	ALA	0	0.034	0.006	11.242	1.260	1.260	0.000	0.000	0.000	0.000
297	A	320	SER	0	0.006	-0.003	10.702	2.375	2.375	0.000	0.000	0.000	0.000
298	A	321	LEU	0	0.003	0.007	11.876	1.347	1.347	0.000	0.000	0.000	0.000
299	A	322	LYS	1	0.797	0.893	10.068	-21.142	-21.142	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.032	-0.024	6.330	4.428	4.428	0.000	0.000	0.000	0.000
301	A	324	LEU	0	-0.003	0.004	8.683	1.578	1.578	0.000	0.000	0.000	0.000
302	A	325	VAL	0	0.001	0.014	11.687	-0.211	-0.211	0.000	0.000	0.000	0.000
303	A	326	TRP	0	0.034	0.012	4.316	-5.842	-5.758	-0.001	-0.021	-0.062	0.000
304	A	327	LEU	0	0.007	0.000	9.037	0.708	0.708	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.012	0.010	9.909	-1.012	-1.012	0.000	0.000	0.000	0.000
306	A	329	LYS	1	0.834	0.929	10.623	-26.979	-26.979	0.000	0.000	0.000	0.000
307	A	330	GLN	0	-0.052	-0.017	7.194	-0.999	-0.999	0.000	0.000	0.000	0.000
308	A	331	ASP	-1	-0.840	-0.909	10.567	22.518	22.518	0.000	0.000	0.000	0.000
309	A	332	GLN	0	-0.074	-0.031	13.632	-2.266	-2.266	0.000	0.000	0.000	0.000
310	A	333	ARG	1	0.893	0.970	9.534	-29.018	-29.018	0.000	0.000	0.000	0.000

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