FMO DATABASE

FMODB ID: LN829

Calculation Name: 5CHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0P9

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4521075.674129
FMO2-HF: Nuclear repulsion	4395685.946436
FMO2-HF: Total energy	-125389.727694
FMO2-MP2: Total energy	-125761.561522

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-86.791	-82.317	0.895	-2.219	-3.15	0.019

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.985

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	7	ILE	0	0.039	0.021	2.543	-7.885	-3.454	0.896	-2.215	-3.112	0.019
4	A	8	GLN	0	-0.072	-0.032	5.044	-4.371	-4.328	-0.001	-0.004	-0.038	0.000
5	A	9	TYR	0	0.027	0.011	8.750	0.607	0.607	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.774	-0.877	11.406	17.558	17.558	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.041	-0.030	14.288	-0.558	-0.558	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.786	-0.876	17.301	13.337	13.337	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.006	0.013	17.571	-0.614	-0.614	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.899	0.942	19.553	-13.001	-13.001	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.023	0.020	21.571	-0.484	-0.484	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.029	0.023	21.330	-0.530	-0.530	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.017	-0.030	22.161	-0.703	-0.703	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.007	0.011	25.587	-0.314	-0.314	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.068	0.044	27.984	-0.508	-0.508	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.006	-0.001	26.310	-0.371	-0.371	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.007	0.003	29.675	-0.328	-0.328	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.057	-0.032	31.411	-0.348	-0.348	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.022	-0.008	33.397	-0.479	-0.479	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.876	0.954	34.456	-8.653	-8.653	0.000	0.000	0.000	0.000
21	A	25	ILE	0	0.009	0.011	31.255	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.020	-0.017	30.008	0.244	0.244	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.017	0.005	25.679	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.006	0.004	24.043	0.252	0.252	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.920	0.955	7.245	-28.765	-28.765	0.000	0.000	0.000	0.000
26	A	40	LEU	0	-0.055	-0.035	11.031	1.061	1.061	0.000	0.000	0.000	0.000
27	A	41	PRO	0	0.023	0.005	13.143	-1.019	-1.019	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.022	-0.046	16.325	-1.040	-1.040	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.781	-0.880	14.983	17.630	17.630	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.033	0.017	18.820	-0.706	-0.706	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.036	-0.013	20.669	-0.695	-0.695	0.000	0.000	0.000	0.000
32	A	46	TYR	0	0.017	-0.012	22.172	-0.690	-0.690	0.000	0.000	0.000	0.000
33	A	47	GLU	-1	-0.862	-0.919	23.376	12.042	12.042	0.000	0.000	0.000	0.000
34	A	48	TRP	0	0.000	-0.002	24.944	-0.487	-0.487	0.000	0.000	0.000	0.000
35	A	49	ILE	0	0.016	0.000	25.838	-0.473	-0.473	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.028	-0.003	27.642	-0.453	-0.453	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.048	-0.030	27.903	-0.467	-0.467	0.000	0.000	0.000	0.000
38	A	52	ASN	0	-0.111	-0.053	30.101	-0.530	-0.530	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.007	0.018	32.898	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.861	0.900	34.588	-8.210	-8.210	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.002	-0.008	37.631	-0.245	-0.245	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.035	0.006	36.397	0.198	0.198	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.003	0.014	36.382	0.199	0.199	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.799	-0.881	35.352	8.475	8.475	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.023	0.009	32.522	0.223	0.223	0.000	0.000	0.000	0.000
46	A	60	LEU	0	-0.026	-0.014	32.558	0.260	0.260	0.000	0.000	0.000	0.000
47	A	61	SER	0	0.019	0.023	34.228	0.043	0.043	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.035	-0.012	27.253	0.163	0.163	0.000	0.000	0.000	0.000
49	A	63	GLY	0	0.022	-0.001	29.365	0.353	0.353	0.000	0.000	0.000	0.000
50	A	64	GLU	-1	-0.854	-0.901	29.979	8.817	8.817	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.056	-0.033	28.021	0.283	0.283	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.123	-0.073	22.701	0.306	0.306	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.845	0.890	24.815	-11.920	-11.920	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.079	0.025	25.595	0.483	0.483	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.029	0.007	24.377	0.219	0.219	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.807	-0.866	21.717	13.110	13.110	0.000	0.000	0.000	0.000
57	A	71	TYR	0	0.033	0.003	20.402	0.870	0.870	0.000	0.000	0.000	0.000
58	A	72	GLY	0	-0.021	0.001	18.739	0.573	0.573	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.004	-0.019	17.640	-0.571	-0.571	0.000	0.000	0.000	0.000
60	A	74	ALA	0	-0.005	-0.006	19.720	-0.504	-0.504	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.060	0.024	21.361	-0.554	-0.554	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.008	0.018	23.330	-0.444	-0.444	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.022	-0.009	23.812	-0.455	-0.455	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.011	-0.010	25.641	-0.356	-0.356	0.000	0.000	0.000	0.000
65	A	79	GLN	0	0.017	0.010	27.802	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	80	SER	0	-0.015	0.003	27.853	-0.268	-0.268	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.023	-0.009	29.923	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.034	0.012	31.418	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	83	THR	0	0.046	0.019	34.724	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	84	VAL	0	0.076	0.038	34.519	0.379	0.379	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.000	-0.005	34.339	0.229	0.229	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.924	-0.953	30.832	9.712	9.712	0.000	0.000	0.000	0.000
73	A	87	ALA	0	0.027	0.005	30.151	0.439	0.439	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.031	0.006	29.510	0.431	0.431	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.069	-0.026	29.061	0.221	0.221	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.012	-0.010	25.065	0.467	0.467	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.017	0.030	25.015	0.590	0.590	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.899	0.941	26.098	-9.482	-9.482	0.000	0.000	0.000	0.000
79	A	93	THR	0	-0.151	-0.074	21.859	0.445	0.445	0.000	0.000	0.000	0.000
80	A	94	ASN	0	0.004	-0.013	21.838	0.572	0.572	0.000	0.000	0.000	0.000
81	A	95	MET	0	-0.069	-0.047	17.457	1.122	1.122	0.000	0.000	0.000	0.000
82	A	96	LEU	0	0.009	0.017	19.002	0.748	0.748	0.000	0.000	0.000	0.000
83	A	97	LEU	0	-0.010	-0.008	18.740	0.608	0.608	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.071	0.046	19.578	0.531	0.531	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.882	0.960	14.029	-17.737	-17.737	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.840	0.908	14.828	-17.559	-17.559	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.779	-0.886	19.390	12.765	12.765	0.000	0.000	0.000	0.000
88	A	102	ILE	0	-0.046	0.000	22.807	-0.612	-0.612	0.000	0.000	0.000	0.000
89	A	103	ARG	1	0.746	0.848	23.304	-9.828	-9.828	0.000	0.000	0.000	0.000
90	A	104	GLY	0	-0.017	-0.022	25.001	0.216	0.216	0.000	0.000	0.000	0.000
91	A	105	ILE	0	-0.011	0.002	26.460	-0.195	-0.195	0.000	0.000	0.000	0.000
92	A	106	ALA	0	-0.056	-0.017	28.966	0.080	0.080	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.025	0.004	31.953	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.829	0.901	34.509	-8.440	-8.440	0.000	0.000	0.000	0.000
95	A	109	ARG	1	0.922	0.946	37.866	-7.635	-7.635	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.022	-0.014	40.939	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.023	-0.019	44.229	0.013	0.013	0.000	0.000	0.000	0.000
98	A	112	CYS	0	-0.073	-0.058	46.978	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.842	-0.896	47.080	6.229	6.229	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.022	-0.010	43.965	0.077	0.077	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.019	-0.003	37.981	0.038	0.038	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.829	-0.880	38.663	7.532	7.532	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.024	-0.025	32.787	0.212	0.212	0.000	0.000	0.000	0.000
104	A	118	ASP	-1	-0.822	-0.867	34.098	8.305	8.305	0.000	0.000	0.000	0.000
105	A	119	ILE	0	-0.009	-0.023	28.678	0.345	0.345	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.800	-0.875	29.271	9.707	9.707	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.015	-0.012	27.619	0.432	0.432	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.003	-0.013	22.255	-0.536	-0.536	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.891	-0.927	26.131	9.883	9.883	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.837	0.914	22.989	-12.066	-12.066	0.000	0.000	0.000	0.000
111	A	125	PRO	0	-0.018	-0.007	26.536	-0.380	-0.380	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.874	-0.935	26.364	10.771	10.771	0.000	0.000	0.000	0.000
113	A	127	TRP	0	-0.060	-0.045	24.602	-0.252	-0.252	0.000	0.000	0.000	0.000
114	A	128	PRO	0	0.037	0.014	30.502	-0.231	-0.231	0.000	0.000	0.000	0.000
115	A	129	GLN	0	0.009	-0.019	33.877	0.085	0.085	0.000	0.000	0.000	0.000
116	A	130	SER	0	0.038	0.016	36.047	0.078	0.078	0.000	0.000	0.000	0.000
117	A	131	ALA	0	0.078	0.044	31.201	0.028	0.028	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.893	0.945	30.861	-9.008	-9.008	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.010	-0.002	32.484	0.092	0.092	0.000	0.000	0.000	0.000
120	A	134	TYR	0	0.005	0.010	30.413	0.114	0.114	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.038	0.028	25.710	0.056	0.056	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.009	-0.002	30.111	0.169	0.169	0.000	0.000	0.000	0.000
123	A	137	ASN	0	0.003	-0.025	32.182	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.010	0.029	27.683	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.027	-0.017	26.043	0.093	0.093	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.008	0.002	29.473	0.005	0.005	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.001	-0.016	32.631	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.023	0.014	27.870	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.043	-0.022	30.017	0.058	0.058	0.000	0.000	0.000	0.000
130	A	144	TYR	0	-0.021	-0.016	30.817	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	145	ALA	0	0.018	0.015	31.286	-0.164	-0.164	0.000	0.000	0.000	0.000
132	A	146	VAL	0	-0.025	-0.010	28.024	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	147	PHE	0	0.006	-0.016	31.318	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.856	0.918	34.270	-8.846	-8.846	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.883	-0.915	33.164	8.879	8.879	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.094	-0.043	30.507	0.029	0.029	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.061	-0.043	32.350	-0.036	-0.036	0.000	0.000	0.000	0.000
138	A	152	LEU	0	-0.009	0.008	36.294	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.013	0.005	39.374	-0.148	-0.148	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.937	-0.969	40.918	6.826	6.826	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.041	-0.010	43.717	-0.113	-0.113	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.926	-0.963	43.331	6.834	6.834	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.089	-0.048	38.969	0.061	0.061	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.031	0.015	42.483	-0.147	-0.147	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.924	0.959	43.259	-7.036	-7.036	0.000	0.000	0.000	0.000
146	A	160	LEU	0	-0.003	0.013	37.092	0.194	0.194	0.000	0.000	0.000	0.000
147	A	161	ARG	1	0.810	0.901	36.203	-8.272	-8.272	0.000	0.000	0.000	0.000
148	A	162	LEU	0	-0.006	-0.008	36.347	0.301	0.301	0.000	0.000	0.000	0.000
149	A	163	PRO	0	-0.021	-0.018	34.892	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.841	-0.921	37.951	6.954	6.954	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.800	0.904	37.692	-7.722	-7.722	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.016	-0.002	42.629	-0.147	-0.147	0.000	0.000	0.000	0.000
153	A	167	GLY	0	0.024	0.000	45.402	0.072	0.072	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.824	-0.894	46.415	6.243	6.243	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.067	0.028	45.280	0.159	0.159	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.883	0.936	46.001	-6.073	-6.073	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.009	-0.004	44.026	0.029	0.029	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.014	-0.003	38.828	0.221	0.221	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.828	-0.916	42.836	6.642	6.642	0.000	0.000	0.000	0.000
160	A	174	GLU	-1	-0.919	-0.949	45.524	6.512	6.512	0.000	0.000	0.000	0.000
161	A	175	TYR	0	-0.133	-0.090	36.178	0.043	0.043	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.012	-0.027	36.374	0.112	0.112	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.824	0.915	41.509	-6.790	-6.790	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.040	0.033	42.466	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	179	PRO	0	0.010	0.006	45.409	0.024	0.024	0.000	0.000	0.000	0.000
166	A	180	VAL	0	-0.063	-0.034	41.665	0.207	0.207	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.006	-0.007	43.439	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.027	-0.019	41.360	0.214	0.214	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.059	0.030	41.346	-0.182	-0.182	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.013	0.012	39.902	0.173	0.173	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.023	0.004	34.554	0.067	0.067	0.000	0.000	0.000	0.000
172	A	186	GLY	0	0.016	0.009	32.828	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	187	ILE	0	-0.033	-0.017	31.503	-0.212	-0.212	0.000	0.000	0.000	0.000
174	A	188	THR	0	-0.009	-0.013	34.583	0.173	0.173	0.000	0.000	0.000	0.000
175	A	189	PHE	0	-0.006	0.011	33.471	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.005	-0.021	37.991	0.028	0.028	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.022	-0.014	36.812	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	192	PRO	0	0.094	0.046	41.438	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.858	-0.918	42.519	7.279	7.279	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.847	-0.942	42.649	6.896	6.896	0.000	0.000	0.000	0.000
181	A	195	LEU	0	0.003	0.003	39.967	0.075	0.075	0.000	0.000	0.000	0.000
182	A	196	LEU	0	-0.086	-0.040	37.581	0.223	0.223	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.967	-0.981	38.616	7.157	7.157	0.000	0.000	0.000	0.000
184	A	198	ALA	0	-0.003	0.013	40.741	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.949	-0.984	38.989	7.884	7.884	0.000	0.000	0.000	0.000
186	A	200	ILE	0	-0.037	-0.008	32.879	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	201	ALA	0	0.047	0.019	36.659	0.008	0.008	0.000	0.000	0.000	0.000
188	A	202	THR	0	-0.082	-0.062	32.812	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	203	ALA	0	0.000	0.029	33.444	0.319	0.319	0.000	0.000	0.000	0.000
190	A	204	ASN	0	-0.002	-0.024	31.899	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	205	SER	0	0.087	0.037	31.398	0.378	0.378	0.000	0.000	0.000	0.000
192	A	206	ALA	0	0.027	0.004	30.837	0.308	0.308	0.000	0.000	0.000	0.000
193	A	207	VAL	0	-0.005	-0.007	27.072	0.435	0.435	0.000	0.000	0.000	0.000
194	A	208	PHE	0	0.038	0.053	26.598	0.652	0.652	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.030	-0.007	26.234	0.847	0.847	0.000	0.000	0.000	0.000
196	A	210	ALA	0	-0.035	-0.014	24.853	0.525	0.525	0.000	0.000	0.000	0.000
197	A	211	SER	0	0.001	-0.026	22.426	0.795	0.795	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.018	-0.006	21.309	0.830	0.830	0.000	0.000	0.000	0.000
199	A	213	ALA	0	-0.020	0.008	20.409	0.745	0.745	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.035	-0.020	18.104	1.017	1.017	0.000	0.000	0.000	0.000
201	A	215	GLY	0	0.039	0.047	16.571	1.046	1.046	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.006	-0.008	12.528	0.184	0.184	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.968	0.962	11.153	-19.312	-19.312	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.020	-0.006	13.519	-0.972	-0.972	0.000	0.000	0.000	0.000
205	A	219	PHE	0	0.073	0.033	15.223	-0.608	-0.608	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.036	0.015	17.439	-1.433	-1.433	0.000	0.000	0.000	0.000
207	A	221	THR	0	-0.052	-0.015	17.536	-0.726	-0.726	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.941	0.970	16.569	-15.334	-15.334	0.000	0.000	0.000	0.000
209	A	223	VAL	0	0.063	0.029	21.532	-0.511	-0.511	0.000	0.000	0.000	0.000
210	A	224	THR	0	-0.050	-0.031	22.533	-0.518	-0.518	0.000	0.000	0.000	0.000
211	A	225	ARG	1	0.828	0.906	24.259	-10.831	-10.831	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.784	-0.860	25.527	10.064	10.064	0.000	0.000	0.000	0.000
213	A	227	MET	0	-0.033	-0.013	25.911	-0.287	-0.287	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.019	0.021	29.382	-0.276	-0.276	0.000	0.000	0.000	0.000
215	A	229	GLY	0	-0.013	0.003	27.818	-0.184	-0.184	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.024	-0.056	21.176	0.327	0.327	0.000	0.000	0.000	0.000
217	A	231	ARG	1	0.873	0.924	27.768	-8.157	-8.157	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.062	0.039	31.253	-0.211	-0.211	0.000	0.000	0.000	0.000
219	A	233	ARG	1	0.885	0.946	22.026	-12.301	-12.301	0.000	0.000	0.000	0.000
220	A	234	ILE	0	-0.060	-0.045	27.625	0.101	0.101	0.000	0.000	0.000	0.000
221	A	235	VAL	0	0.002	0.003	29.766	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.071	0.045	30.701	-0.095	-0.095	0.000	0.000	0.000	0.000
223	A	237	LEU	0	-0.076	-0.035	26.496	0.048	0.048	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.025	-0.038	30.313	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	239	GLU	-1	-0.916	-0.958	33.173	8.152	8.152	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.023	0.006	31.269	-0.128	-0.128	0.000	0.000	0.000	0.000
227	A	241	LEU	0	-0.101	-0.042	29.745	0.015	0.015	0.000	0.000	0.000	0.000
228	A	242	GLN	0	0.039	0.005	34.172	-0.261	-0.261	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.902	-0.937	37.576	7.967	7.967	0.000	0.000	0.000	0.000
230	A	244	ARG	1	0.887	0.945	33.057	-9.049	-9.049	0.000	0.000	0.000	0.000
231	A	245	TYR	0	0.030	0.013	34.452	0.087	0.087	0.000	0.000	0.000	0.000
232	A	246	PRO	0	-0.001	0.020	29.068	0.027	0.027	0.000	0.000	0.000	0.000
233	A	247	SER	0	0.054	0.027	28.083	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	248	ILE	0	0.063	0.016	26.270	0.220	0.220	0.000	0.000	0.000	0.000
235	A	249	ALA	0	-0.003	0.005	24.150	0.374	0.374	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.017	-0.011	23.217	0.618	0.618	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.094	0.047	24.005	0.418	0.418	0.000	0.000	0.000	0.000
238	A	252	ALA	0	-0.014	-0.013	21.647	0.276	0.276	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.925	0.965	19.069	-13.063	-13.063	0.000	0.000	0.000	0.000
240	A	254	GLN	0	-0.027	-0.006	19.395	0.901	0.901	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.011	0.013	21.162	0.211	0.211	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.843	0.941	14.913	-17.187	-17.187	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.049	-0.023	16.566	0.593	0.593	0.000	0.000	0.000	0.000
244	A	258	THR	0	0.033	0.019	16.745	-0.279	-0.279	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.752	-0.884	19.306	11.145	11.145	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.949	0.978	17.872	-13.983	-13.983	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.041	-0.035	19.439	-0.292	-0.292	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.030	0.024	22.038	-0.258	-0.258	0.000	0.000	0.000	0.000
249	A	263	ARG	1	0.898	0.926	24.301	-10.799	-10.799	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.945	0.981	24.636	-11.014	-11.014	0.000	0.000	0.000	0.000
251	A	265	ARG	1	0.979	0.986	19.176	-13.048	-13.048	0.000	0.000	0.000	0.000
252	A	266	LEU	0	-0.027	-0.008	26.571	-0.197	-0.197	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.010	0.006	29.545	-0.274	-0.274	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.931	-0.959	27.511	9.829	9.829	0.000	0.000	0.000	0.000
255	A	269	GLU	-1	-0.852	-0.908	28.978	9.643	9.643	0.000	0.000	0.000	0.000
256	A	270	GLY	0	0.012	0.022	32.541	-0.231	-0.231	0.000	0.000	0.000	0.000
257	A	271	THR	0	-0.049	-0.058	32.729	-0.158	-0.158	0.000	0.000	0.000	0.000
258	A	272	ASN	0	-0.029	-0.025	32.254	0.258	0.258	0.000	0.000	0.000	0.000
259	A	273	TYR	0	0.039	-0.019	30.128	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.869	0.938	32.163	-8.298	-8.298	0.000	0.000	0.000	0.000
261	A	275	GLU	-1	-0.792	-0.860	35.557	7.722	7.722	0.000	0.000	0.000	0.000
262	A	276	VAL	0	0.010	0.007	32.691	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	277	LEU	0	-0.020	-0.020	33.489	-0.117	-0.117	0.000	0.000	0.000	0.000
264	A	278	ASP	-1	-0.790	-0.902	36.022	7.520	7.520	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.005	0.017	37.989	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	280	VAL	0	0.037	0.026	35.825	-0.136	-0.136	0.000	0.000	0.000	0.000
267	A	281	ARG	1	0.794	0.901	38.413	-7.835	-7.835	0.000	0.000	0.000	0.000
268	A	282	HIS	0	0.011	0.002	41.369	-0.116	-0.116	0.000	0.000	0.000	0.000
269	A	283	ASP	-1	-0.858	-0.921	42.155	6.873	6.873	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.914	0.959	37.050	-8.163	-8.163	0.000	0.000	0.000	0.000
271	A	285	ALA	0	-0.004	-0.021	44.091	-0.133	-0.133	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.845	0.926	45.171	-6.819	-6.819	0.000	0.000	0.000	0.000
273	A	287	GLN	0	-0.010	-0.006	45.906	-0.139	-0.139	0.000	0.000	0.000	0.000
274	A	288	LEU	0	-0.002	-0.003	45.321	-0.082	-0.082	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.056	-0.026	49.748	-0.096	-0.096	0.000	0.000	0.000	0.000
276	A	290	ARG	1	0.964	0.984	52.575	-5.845	-5.845	0.000	0.000	0.000	0.000
277	A	291	ASP	-1	-0.886	-0.941	52.422	5.859	5.859	0.000	0.000	0.000	0.000
278	A	292	GLU	-1	-0.842	-0.917	54.340	5.367	5.367	0.000	0.000	0.000	0.000
279	A	293	ARG	1	0.895	0.943	55.051	-5.661	-5.661	0.000	0.000	0.000	0.000
280	A	294	LEU	0	-0.030	0.017	49.882	0.051	0.051	0.000	0.000	0.000	0.000
281	A	295	ARG	1	0.843	0.893	53.908	-5.872	-5.872	0.000	0.000	0.000	0.000
282	A	296	ILE	0	0.007	-0.018	52.197	0.114	0.114	0.000	0.000	0.000	0.000
283	A	297	GLU	-1	-0.851	-0.904	50.765	6.052	6.052	0.000	0.000	0.000	0.000
284	A	298	GLU	-1	-0.751	-0.874	49.247	6.187	6.187	0.000	0.000	0.000	0.000
285	A	299	VAL	0	-0.045	-0.021	47.744	0.169	0.169	0.000	0.000	0.000	0.000
286	A	300	ALA	0	-0.024	-0.017	46.347	0.156	0.156	0.000	0.000	0.000	0.000
287	A	301	GLU	-1	-0.900	-0.948	44.645	6.929	6.929	0.000	0.000	0.000	0.000
288	A	302	ARG	1	0.954	0.989	43.037	-6.519	-6.519	0.000	0.000	0.000	0.000
289	A	303	LEU	0	-0.035	-0.009	41.854	0.226	0.226	0.000	0.000	0.000	0.000
290	A	304	GLY	0	0.008	0.001	39.578	0.152	0.152	0.000	0.000	0.000	0.000
291	A	305	TYR	0	-0.092	-0.047	40.265	0.154	0.154	0.000	0.000	0.000	0.000
292	A	306	MET	0	0.007	-0.001	39.884	0.012	0.012	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.732	-0.837	43.655	6.411	6.411	0.000	0.000	0.000	0.000
294	A	308	THR	0	0.029	0.010	47.232	0.009	0.009	0.000	0.000	0.000	0.000
295	A	309	SER	0	-0.033	-0.029	49.909	-0.081	-0.081	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.066	-0.055	44.915	0.025	0.025	0.000	0.000	0.000	0.000
297	A	311	PHE	0	0.025	0.021	46.005	0.038	0.038	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.929	0.965	47.150	-5.811	-5.811	0.000	0.000	0.000	0.000
299	A	313	HIS	0	-0.005	-0.002	48.130	-0.050	-0.050	0.000	0.000	0.000	0.000
300	A	314	ALA	0	-0.034	-0.011	44.408	0.000	0.000	0.000	0.000	0.000	0.000
301	A	315	PHE	0	0.040	0.020	46.279	0.003	0.003	0.000	0.000	0.000	0.000
302	A	316	ARG	1	0.915	0.959	48.506	-5.683	-5.683	0.000	0.000	0.000	0.000
303	A	317	ARG	1	0.900	0.952	44.660	-6.682	-6.682	0.000	0.000	0.000	0.000
304	A	318	TRP	0	-0.054	-0.022	42.672	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	319	THR	0	0.024	0.010	47.334	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	320	GLY	0	0.021	0.023	50.805	-0.098	-0.098	0.000	0.000	0.000	0.000
307	A	321	GLN	0	-0.051	-0.032	53.220	-0.187	-0.187	0.000	0.000	0.000	0.000
308	A	322	CYS	0	-0.027	-0.021	53.602	0.147	0.147	0.000	0.000	0.000	0.000
309	A	323	ALA	0	0.047	0.016	52.357	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	324	ASN	0	0.028	-0.006	54.212	0.065	0.065	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.835	-0.906	57.607	5.195	5.195	0.000	0.000	0.000	0.000
312	A	326	TYR	0	-0.028	-0.022	52.170	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	327	ARG	1	0.764	0.879	54.663	-5.640	-5.640	0.000	0.000	0.000	0.000
314	A	328	GLN	0	-0.083	-0.029	57.140	-0.103	-0.103	0.000	0.000	0.000	0.000
315	A	329	ALA	0	0.001	0.013	57.639	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)