FMO DATABASE

FMODB ID: QN1KY

Calculation Name: 3BEW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BEW

Chain ID: A

ChEMBL ID:

UniProt ID: P21611

Base Structure: X-ray

Registration Date: 2023-09-26

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3431317.270831
FMO2-HF: Nuclear repulsion	3322846.476634
FMO2-HF: Total energy	-108470.794197
FMO2-MP2: Total energy	-108787.862082

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:GLU)

Summations of interaction energy for fragment #1(A:1: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.
11.722	15.679	2.401	-2.354	-4.004	0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.941 / q_NPA : -0.978

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	HIS	1	0.850	0.908	2.360	-51.812	-49.011	2.087	-1.851	-3.037	0.010
4	A	4	THR	0	-0.040	-0.015	5.722	-4.334	-4.334	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.026	0.029	9.429	0.142	0.142	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.773	0.849	12.438	-22.496	-22.496	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.020	-0.002	15.696	0.309	0.309	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.025	-0.019	17.996	-0.369	-0.369	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.850	0.933	21.633	-13.486	-13.486	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.002	-0.005	25.377	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.001	0.012	28.391	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.022	-0.019	30.797	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.022	-0.030	34.629	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.936	-0.957	37.374	7.915	7.915	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.020	0.018	34.528	0.093	0.093	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.077	0.038	34.449	0.216	0.216	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.010	-0.017	37.582	0.037	0.037	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.002	0.000	37.593	0.141	0.141	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.028	-0.004	32.192	0.209	0.209	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.050	-0.014	31.366	-0.207	-0.207	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.019	-0.010	33.205	0.186	0.186	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.005	0.003	28.288	0.082	0.082	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.007	-0.012	25.839	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.856	-0.946	22.952	13.160	13.160	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	0.007	20.806	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.045	0.021	18.325	0.192	0.192	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.035	-0.040	14.182	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.057	0.013	9.727	-0.307	-0.307	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.751	-0.861	6.113	41.692	41.692	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.035	-0.018	8.902	0.777	0.777	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.797	-0.890	10.688	22.596	22.596	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.062	-0.032	13.104	-0.504	-0.504	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.019	0.009	15.133	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.018	0.014	17.294	-0.792	-0.792	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.039	0.003	20.387	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.000	0.005	23.625	-0.394	-0.394	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.040	0.011	26.891	-0.167	-0.167	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.050	0.022	29.926	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.042	-0.017	33.320	-0.291	-0.291	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.013	-0.011	31.085	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.826	0.911	32.498	-9.009	-9.009	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.856	0.901	29.622	-10.078	-10.078	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.035	-0.001	25.099	0.207	0.207	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.041	-0.027	24.912	-0.188	-0.188	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.056	0.031	21.395	0.480	0.480	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.853	0.918	19.630	-14.125	-14.125	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.049	0.037	14.960	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.882	-0.953	18.256	13.950	13.950	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.047	0.029	12.703	-0.792	-0.792	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.037	-0.010	16.226	-0.290	-0.290	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.031	-0.006	17.877	-0.703	-0.703	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.010	0.008	19.801	-0.610	-0.610	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.073	-0.037	17.280	-0.674	-0.674	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.039	-0.030	19.651	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.816	-0.894	22.201	11.194	11.194	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.021	-0.040	25.823	0.297	0.297	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.010	0.003	27.003	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.025	-0.003	18.856	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	59	TRP	0	0.061	0.015	20.701	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.831	-0.882	26.310	9.550	9.550	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.920	0.968	26.036	-11.283	-11.283	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.853	-0.942	21.815	13.040	13.040	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.025	-0.026	25.872	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.016	0.002	28.968	-0.130	-0.130	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.001	0.007	25.821	-0.250	-0.250	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.017	-0.001	25.240	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.008	0.005	28.328	-0.437	-0.437	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.002	0.001	31.812	-0.276	-0.276	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.004	-0.001	27.567	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.770	-0.852	30.537	8.883	8.883	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.003	-0.018	32.479	-0.152	-0.152	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.029	0.014	32.149	-0.173	-0.173	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.007	-0.023	29.597	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.815	0.909	33.642	-8.428	-8.428	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.891	-0.927	37.094	7.883	7.883	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.030	-0.025	32.414	-0.320	-0.320	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	0.007	35.069	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.773	-0.861	37.672	7.019	7.019	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.023	-0.022	38.679	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	-0.004	34.582	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.835	0.914	39.203	-7.253	-7.253	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.827	0.896	41.815	-7.045	-7.045	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.847	0.919	37.163	-8.305	-8.305	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.018	-0.015	37.386	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.073	-0.027	42.898	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.017	0.037	40.199	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.024	-0.005	45.319	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.007	0.010	45.307	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.023	0.000	43.643	0.110	0.110	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.037	-0.011	38.659	0.136	0.136	0.000	0.000	0.000	0.000
91	A	91	HIS	1	0.815	0.889	37.310	-8.066	-8.066	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.001	-0.010	31.982	0.111	0.111	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.005	0.009	30.428	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.026	-0.010	26.526	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.026	0.010	25.443	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.035	0.008	17.767	0.526	0.526	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.011	-0.016	20.052	-0.520	-0.520	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.028	0.013	16.030	0.456	0.456	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.078	-0.031	13.132	0.102	0.102	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.736	-0.822	9.386	25.219	25.219	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.029	0.001	5.003	-2.304	-2.304	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.001	-0.017	5.893	2.877	2.877	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.861	-0.940	2.507	33.861	34.825	0.315	-0.534	-0.745	0.001
104	A	104	ASP	-1	-0.897	-0.939	3.451	23.020	23.212	-0.001	0.031	-0.222	0.000
105	A	105	GLY	0	-0.012	-0.009	5.607	-2.042	-2.042	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.072	-0.034	6.986	-2.235	-2.235	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.018	-0.007	9.120	1.528	1.528	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.913	0.959	11.608	-20.489	-20.489	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.005	13.747	0.494	0.494	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.087	-0.059	13.242	-0.944	-0.944	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.056	0.023	18.980	0.336	0.336	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.013	-0.005	21.144	0.030	0.030	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.033	0.019	24.737	0.175	0.175	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.009	0.003	27.564	-0.082	-0.082	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.007	-0.031	29.546	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.820	-0.907	33.125	8.653	8.653	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.026	0.016	30.258	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.900	0.962	30.604	-8.860	-8.860	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.885	-0.935	27.089	11.515	11.515	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.025	-0.012	29.743	-0.425	-0.425	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.027	-0.029	28.718	-0.332	-0.332	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.035	0.022	24.824	0.405	0.405	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.014	-0.007	22.293	-0.467	-0.467	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.875	-0.928	23.437	12.518	12.518	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.904	0.925	16.498	-15.416	-15.416	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.007	0.011	22.328	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.032	-0.028	22.980	-0.414	-0.414	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.049	-0.011	24.728	-0.251	-0.251	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.012	-0.002	26.580	-0.508	-0.508	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.003	0.002	27.457	0.380	0.380	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.031	0.000	27.976	-0.513	-0.513	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.023	-0.015	30.243	0.163	0.163	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.006	-0.001	30.854	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.027	0.016	32.844	-0.164	-0.164	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.052	0.019	36.405	0.044	0.044	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.830	-0.909	38.252	8.018	8.018	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.001	0.001	34.002	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.005	-0.001	35.773	0.109	0.109	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.005	-0.013	37.921	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.021	0.006	33.076	-0.150	-0.150	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.889	0.955	32.849	-9.002	-9.002	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.854	0.906	34.713	-7.818	-7.818	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.993	1.002	35.888	-8.262	-8.262	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.029	-0.020	27.008	0.081	0.081	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.851	-0.899	33.433	8.444	8.444	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.951	-0.959	35.326	7.350	7.350	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.048	-0.026	35.833	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.031	0.019	33.308	0.084	0.084	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.051	-0.036	30.141	0.159	0.159	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.021	0.006	27.711	0.332	0.332	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.833	-0.910	26.317	11.072	11.072	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.041	0.022	25.749	0.332	0.332	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.033	-0.010	22.549	0.340	0.340	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.900	0.947	21.900	-11.009	-11.009	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.014	0.020	20.758	0.498	0.498	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.005	0.002	19.129	0.775	0.775	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.045	-0.037	17.813	0.778	0.778	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.883	-0.939	16.078	14.912	14.912	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.911	-0.947	16.165	13.010	13.010	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.024	-0.010	16.347	0.589	0.589	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.067	0.014	10.775	1.178	1.178	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.872	-0.922	11.994	16.022	16.022	0.000	0.000	0.000	0.000
163	A	164	TRP	0	-0.025	-0.023	13.972	0.567	0.567	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.023	0.007	8.619	0.431	0.431	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.948	0.970	7.204	-21.412	-21.412	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.843	0.924	10.489	-14.998	-14.998	0.000	0.000	0.000	0.000
167	A	168	TYR	0	0.012	0.012	11.635	-0.168	-0.168	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.001	-0.003	5.697	0.584	0.584	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.978	-0.980	8.788	25.193	25.193	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.063	-0.053	10.731	-0.503	-0.503	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.051	0.035	11.564	-1.185	-1.185	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.967	1.000	7.152	-27.480	-27.480	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.066	-0.041	8.289	3.397	3.397	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.840	-0.937	10.486	23.070	23.070	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.004	-0.001	6.865	0.377	0.377	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.020	0.003	5.578	5.612	5.612	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.740	0.878	6.560	-25.333	-25.333	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.898	0.931	6.441	-37.327	-37.327	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.840	-0.899	11.060	19.064	19.064	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.920	0.945	14.249	-17.613	-17.613	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.006	0.018	15.631	-0.554	-0.554	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.918	-0.945	18.328	12.628	12.628	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.049	-0.033	20.966	0.065	0.065	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.925	0.961	23.447	-11.509	-11.509	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.015	0.012	27.017	0.191	0.191	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.052	-0.034	29.233	-0.269	-0.269	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.054	0.038	32.283	0.227	0.227	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.864	0.927	35.134	-8.659	-8.659	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.872	-0.944	37.728	7.648	7.648	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.011	-0.005	41.144	0.056	0.056	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.985	-0.992	43.432	7.113	7.113	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.045	0.043	42.838	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.082	-0.058	36.627	0.113	0.113	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.008	0.040	37.745	0.171	0.171	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.015	-0.003	33.069	0.147	0.147	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.022	-0.009	31.194	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	198	SER	0	-0.043	-0.033	29.041	0.413	0.413	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.047	-0.023	23.961	0.401	0.401	0.000	0.000	0.000	0.000
199	A	200	ARG	1	0.888	0.953	23.609	-11.806	-11.806	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.031	0.021	18.741	-0.159	-0.159	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.051	-0.056	20.279	-0.192	-0.192	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.075	0.046	18.350	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	204	PHE	0	-0.043	-0.003	13.253	0.140	0.140	0.000	0.000	0.000	0.000
204	A	205	TYR	0	0.002	-0.003	8.387	1.091	1.091	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.039	0.016	6.236	-1.031	-1.031	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.935	0.965	8.990	-24.472	-24.472	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.009	-0.008	7.442	-2.816	-2.816	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.003	-0.003	10.718	0.085	0.085	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.002	0.016	13.543	-0.706	-0.706	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.003	0.002	16.124	-0.281	-0.281	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.014	-0.007	19.620	-0.598	-0.598	0.000	0.000	0.000	0.000
212	A	213	TRP	0	0.043	0.010	22.427	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.066	-0.036	23.945	0.100	0.100	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.871	0.942	27.705	-9.221	-9.221	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.835	-0.931	31.479	9.253	9.253	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.031	-0.008	28.391	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.038	-0.024	27.638	0.415	0.415	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.004	-0.012	23.358	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.907	0.975	26.425	-10.201	-10.201	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.025	0.004	25.179	0.113	0.113	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.042	-0.023	26.031	0.042	0.042	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.857	-0.943	28.633	9.637	9.637	0.000	0.000	0.000	0.000
223	A	224	ALA	0	-0.084	-0.020	25.746	-0.120	-0.120	0.000	0.000	0.000	0.000
224	A	225	GLN	0	0.012	0.024	27.091	-0.180	-0.180	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.010	-0.006	21.932	0.376	0.376	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.019	-0.006	23.813	-0.393	-0.393	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.016	0.016	20.134	0.080	0.080	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.055	-0.016	14.054	-0.117	-0.117	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.003	-0.010	17.973	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.011	0.000	17.836	0.591	0.591	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.051	-0.020	18.575	-1.718	-1.718	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.019	-0.027	19.865	0.280	0.280	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.849	-0.901	19.107	16.342	16.342	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.035	0.025	15.977	0.470	0.470	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.038	-0.007	14.359	1.586	1.586	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.036	-0.034	11.949	-0.812	-0.812	0.000	0.000	0.000	0.000
237	A	238	HIS	0	0.035	0.014	16.364	-1.067	-1.067	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.046	-0.037	18.226	0.228	0.228	0.000	0.000	0.000	0.000
239	A	240	TRP	0	-0.002	-0.009	20.438	-0.516	-0.516	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.020	0.014	22.056	0.091	0.091	0.000	0.000	0.000	0.000
241	A	242	THR	0	-0.008	-0.010	25.013	-0.167	-0.167	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.008	-0.007	28.638	0.213	0.213	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.823	-0.889	30.819	9.297	9.297	0.000	0.000	0.000	0.000
244	A	245	ALA	0	-0.052	-0.022	34.607	0.041	0.041	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.003	-0.005	36.604	-0.189	-0.189	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.017	-0.001	39.808	0.150	0.150	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.078	0.037	40.647	-0.177	-0.177	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.805	-0.877	37.473	8.387	8.387	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.017	-0.010	35.986	0.265	0.265	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.918	-0.967	34.768	8.835	8.835	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.800	0.895	34.919	-8.155	-8.155	0.000	0.000	0.000	0.000
252	A	253	TYR	0	-0.034	-0.011	30.922	0.203	0.203	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.014	-0.010	26.370	0.279	0.279	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.903	0.931	19.213	-15.695	-15.695	0.000	0.000	0.000	0.000
255	A	257	VAL	0	0.005	-0.007	17.280	0.328	0.328	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.856	-0.913	14.368	18.850	18.850	0.000	0.000	0.000	0.000
257	A	259	HIS	0	0.047	0.017	11.467	-0.056	-0.056	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.050	0.035	8.139	-0.688	-0.688	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.038	-0.041	10.079	-0.600	-0.600	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.078	-0.038	12.533	-2.094	-2.094	0.000	0.000	0.000	0.000
261	A	263	PRO	0	-0.003	0.003	14.190	0.816	0.816	0.000	0.000	0.000	0.000
262	A	264	GLN	0	0.017	0.002	15.514	0.281	0.281	0.000	0.000	0.000	0.000
263	A	265	PRO	0	-0.001	-0.003	16.885	0.074	0.074	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.012	0.022	18.309	-0.846	-0.846	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.032	-0.017	20.869	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.002	0.003	21.674	-0.220	-0.220	0.000	0.000	0.000	0.000
267	A	269	SER	0	0.071	0.020	26.816	-0.138	-0.138	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.062	0.030	30.397	0.289	0.289	0.000	0.000	0.000	0.000
269	A	271	ARG	1	0.919	0.973	31.215	-10.323	-10.323	0.000	0.000	0.000	0.000

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