FMO DATABASE

FMODB ID: 2N5ZR

Calculation Name: 2QZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QZ9

Chain ID: B

ChEMBL ID:

UniProt ID: P23247

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5165712.356284
FMO2-HF: Nuclear repulsion	5035073.30305
FMO2-HF: Total energy	-130639.053234
FMO2-MP2: Total energy	-131020.278805

3D Structure Molmil

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(B:4:GLN)

Summations of interaction energy for fragment #1(B:4:GLN)

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.
-14.786	-10.127	3.95	-2.698	-5.909	-0.013

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.045

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	B	6	PHE	0	0.009	-0.002	2.616	-3.420	-0.442	3.884	-2.089	-4.772	-0.008
4	B	7	ASN	0	0.031	0.034	5.527	0.069	0.069	0.000	0.000	0.000	0.000
5	B	8	VAL	0	-0.005	-0.003	9.144	-0.001	-0.001	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.022	0.013	11.435	0.132	0.132	0.000	0.000	0.000	0.000
7	B	10	ILE	0	-0.002	0.006	15.164	-0.054	-0.054	0.000	0.000	0.000	0.000
8	B	11	PHE	0	-0.004	0.009	17.965	0.069	0.069	0.000	0.000	0.000	0.000
9	B	12	GLY	0	0.016	-0.017	20.956	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	13	ALA	0	-0.016	-0.011	21.377	-0.008	-0.008	0.000	0.000	0.000	0.000
11	B	14	THR	0	0.048	0.034	22.982	0.004	0.004	0.000	0.000	0.000	0.000
12	B	15	GLY	0	-0.048	-0.012	26.175	0.020	0.020	0.000	0.000	0.000	0.000
13	B	16	ALA	0	0.044	0.010	25.994	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	17	VAL	0	0.031	0.031	22.601	-0.018	-0.018	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.050	0.023	21.675	-0.048	-0.048	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.802	-0.876	21.229	-0.306	-0.306	0.000	0.000	0.000	0.000
17	B	20	THR	0	0.034	0.004	22.290	-0.017	-0.017	0.000	0.000	0.000	0.000
18	B	21	MET	0	-0.043	-0.016	17.956	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	22	LEU	0	-0.016	0.003	17.406	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	23	GLU	-1	-0.978	-0.990	17.747	-0.489	-0.489	0.000	0.000	0.000	0.000
21	B	24	VAL	0	0.034	0.012	16.978	-0.044	-0.044	0.000	0.000	0.000	0.000
22	B	25	LEU	0	-0.025	-0.008	12.016	-0.117	-0.117	0.000	0.000	0.000	0.000
23	B	26	GLN	0	-0.019	-0.005	13.593	-0.098	-0.098	0.000	0.000	0.000	0.000
24	B	27	GLU	-1	-0.884	-0.911	14.895	-0.668	-0.668	0.000	0.000	0.000	0.000
25	B	28	ARG	1	0.759	0.851	14.404	1.287	1.287	0.000	0.000	0.000	0.000
26	B	29	GLU	-1	-0.990	-0.978	10.753	-1.286	-1.286	0.000	0.000	0.000	0.000
27	B	30	PHE	0	0.020	0.000	7.498	-0.512	-0.512	0.000	0.000	0.000	0.000
28	B	31	PRO	0	0.010	0.011	4.744	0.265	0.420	-0.001	-0.035	-0.118	0.000
29	B	32	VAL	0	-0.055	-0.039	6.141	-0.749	-0.749	0.000	0.000	0.000	0.000
30	B	33	ASP	-1	-0.921	-0.949	6.778	0.533	0.533	0.000	0.000	0.000	0.000
31	B	34	GLU	-1	-0.974	-0.994	8.566	0.210	0.210	0.000	0.000	0.000	0.000
32	B	35	LEU	0	-0.033	-0.017	11.821	-0.095	-0.095	0.000	0.000	0.000	0.000
33	B	36	PHE	0	0.014	0.006	13.028	0.095	0.095	0.000	0.000	0.000	0.000
34	B	37	LEU	0	-0.026	-0.015	16.739	-0.052	-0.052	0.000	0.000	0.000	0.000
35	B	38	LEU	0	0.034	0.026	18.805	0.049	0.049	0.000	0.000	0.000	0.000
36	B	39	ALA	0	-0.012	-0.020	22.064	-0.034	-0.034	0.000	0.000	0.000	0.000
37	B	40	SER	0	-0.022	-0.015	25.586	0.016	0.016	0.000	0.000	0.000	0.000
38	B	41	GLU	-1	-0.792	-0.900	28.816	-0.029	-0.029	0.000	0.000	0.000	0.000
39	B	42	ARG	1	0.925	0.961	30.938	0.121	0.121	0.000	0.000	0.000	0.000
40	B	43	SER	0	-0.075	-0.045	28.653	0.003	0.003	0.000	0.000	0.000	0.000
41	B	44	GLU	-1	-0.796	-0.883	27.741	-0.059	-0.059	0.000	0.000	0.000	0.000
42	B	45	GLY	0	-0.042	-0.011	27.919	0.007	0.007	0.000	0.000	0.000	0.000
43	B	46	LYS	1	0.893	0.958	27.378	0.136	0.136	0.000	0.000	0.000	0.000
44	B	47	THR	0	-0.019	-0.013	25.384	0.008	0.008	0.000	0.000	0.000	0.000
45	B	48	TYR	0	-0.021	-0.027	22.441	0.006	0.006	0.000	0.000	0.000	0.000
46	B	49	ARG	1	0.848	0.913	22.161	0.213	0.213	0.000	0.000	0.000	0.000
47	B	50	PHE	0	0.104	0.051	13.146	0.019	0.019	0.000	0.000	0.000	0.000
48	B	51	ASN	0	0.110	0.058	12.500	0.100	0.100	0.000	0.000	0.000	0.000
49	B	52	GLY	0	-0.041	-0.027	16.458	0.069	0.069	0.000	0.000	0.000	0.000
50	B	53	LYS	1	0.911	0.963	16.186	0.197	0.197	0.000	0.000	0.000	0.000
51	B	54	THR	0	-0.024	-0.020	20.020	-0.043	-0.043	0.000	0.000	0.000	0.000
52	B	55	VAL	0	0.045	0.040	18.153	0.043	0.043	0.000	0.000	0.000	0.000
53	B	56	ARG	1	0.858	0.905	21.448	0.041	0.041	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.030	-0.013	22.647	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	58	GLN	0	0.012	-0.004	20.467	0.044	0.044	0.000	0.000	0.000	0.000
56	B	59	ASN	0	0.025	0.000	24.555	-0.034	-0.034	0.000	0.000	0.000	0.000
57	B	60	VAL	0	0.003	-0.001	22.470	0.012	0.012	0.000	0.000	0.000	0.000
58	B	61	GLU	-1	-0.873	-0.950	24.363	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	62	GLU	-1	-0.968	-0.979	25.810	0.036	0.036	0.000	0.000	0.000	0.000
60	B	63	PHE	0	-0.039	-0.010	16.140	0.017	0.017	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.839	-0.889	18.716	0.312	0.312	0.000	0.000	0.000	0.000
62	B	65	TRP	0	0.030	-0.014	16.886	-0.037	-0.037	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.023	-0.029	15.015	0.020	0.020	0.000	0.000	0.000	0.000
64	B	67	GLN	0	-0.099	-0.038	13.456	0.126	0.126	0.000	0.000	0.000	0.000
65	B	68	VAL	0	-0.030	-0.024	11.332	-0.093	-0.093	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.057	0.048	6.492	-0.499	-0.499	0.000	0.000	0.000	0.000
67	B	70	ILE	0	0.023	0.011	8.037	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	71	ALA	0	0.001	0.007	11.244	0.010	0.010	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.009	0.016	13.859	-0.032	-0.032	0.000	0.000	0.000	0.000
70	B	73	PHE	0	-0.006	-0.010	16.835	0.065	0.065	0.000	0.000	0.000	0.000
71	B	74	SER	0	0.013	-0.014	20.461	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	75	ALA	0	-0.009	0.008	23.494	0.014	0.014	0.000	0.000	0.000	0.000
73	B	76	GLY	0	0.014	-0.003	26.089	0.012	0.012	0.000	0.000	0.000	0.000
74	B	77	GLY	0	0.030	0.017	27.565	0.002	0.002	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.888	-0.949	28.509	-0.136	-0.136	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.035	-0.022	26.727	0.015	0.015	0.000	0.000	0.000	0.000
77	B	80	SER	0	-0.015	-0.036	23.917	0.016	0.016	0.000	0.000	0.000	0.000
78	B	81	ALA	0	-0.012	-0.002	24.929	0.010	0.010	0.000	0.000	0.000	0.000
79	B	82	LYS	1	0.768	0.899	27.207	0.046	0.046	0.000	0.000	0.000	0.000
80	B	83	TRP	0	0.060	0.005	22.699	0.017	0.017	0.000	0.000	0.000	0.000
81	B	84	ALA	0	-0.003	0.014	20.791	0.011	0.011	0.000	0.000	0.000	0.000
82	B	85	PRO	0	0.021	0.003	20.637	0.016	0.016	0.000	0.000	0.000	0.000
83	B	86	ILE	0	0.003	0.018	22.128	0.030	0.030	0.000	0.000	0.000	0.000
84	B	87	ALA	0	-0.005	-0.007	17.563	0.042	0.042	0.000	0.000	0.000	0.000
85	B	88	ALA	0	0.002	-0.003	17.386	0.049	0.049	0.000	0.000	0.000	0.000
86	B	89	GLU	-1	-0.991	-0.991	17.716	0.178	0.178	0.000	0.000	0.000	0.000
87	B	90	ALA	0	-0.101	-0.040	17.504	0.066	0.066	0.000	0.000	0.000	0.000
88	B	91	GLY	0	-0.022	-0.011	13.846	0.095	0.095	0.000	0.000	0.000	0.000
89	B	92	VAL	0	-0.057	-0.009	12.573	0.030	0.030	0.000	0.000	0.000	0.000
90	B	93	VAL	0	-0.002	-0.001	11.356	0.002	0.002	0.000	0.000	0.000	0.000
91	B	94	VAL	0	-0.020	-0.013	13.636	-0.134	-0.134	0.000	0.000	0.000	0.000
92	B	95	ILE	0	-0.002	0.007	13.180	-0.011	-0.011	0.000	0.000	0.000	0.000
93	B	96	ASP	-1	-0.746	-0.849	17.158	-0.281	-0.281	0.000	0.000	0.000	0.000
94	B	97	ASN	0	0.000	-0.002	20.820	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.084	-0.065	22.994	0.042	0.042	0.000	0.000	0.000	0.000
96	B	99	SER	0	0.008	-0.019	26.040	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	100	HIS	0	-0.070	-0.023	26.969	0.020	0.020	0.000	0.000	0.000	0.000
98	B	101	PHE	0	0.051	0.025	23.973	0.018	0.018	0.000	0.000	0.000	0.000
99	B	102	ARG	1	0.827	0.940	26.002	0.320	0.320	0.000	0.000	0.000	0.000
100	B	103	TYR	0	-0.050	-0.046	27.333	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	104	ASP	-1	-0.804	-0.874	26.217	-0.128	-0.128	0.000	0.000	0.000	0.000
102	B	105	TYR	0	-0.043	-0.039	26.180	-0.019	-0.019	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.827	-0.895	23.987	-0.126	-0.126	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.011	0.008	21.149	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	108	PRO	0	0.016	0.033	18.081	0.000	0.000	0.000	0.000	0.000	0.000
106	B	109	LEU	0	-0.028	-0.018	21.143	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	110	VAL	0	0.015	0.003	17.408	0.006	0.006	0.000	0.000	0.000	0.000
108	B	111	VAL	0	0.034	0.011	20.721	-0.010	-0.010	0.000	0.000	0.000	0.000
109	B	112	PRO	0	-0.003	0.005	16.507	0.021	0.021	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.752	-0.853	18.405	-0.754	-0.754	0.000	0.000	0.000	0.000
111	B	114	VAL	0	-0.070	-0.042	21.127	0.046	0.046	0.000	0.000	0.000	0.000
112	B	115	ASN	0	0.023	0.004	21.527	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	116	PRO	0	0.044	0.039	16.152	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.879	-0.960	16.093	-0.603	-0.603	0.000	0.000	0.000	0.000
115	B	118	ALA	0	-0.015	-0.007	17.542	0.040	0.040	0.000	0.000	0.000	0.000
116	B	119	ILE	0	-0.002	-0.002	12.628	0.052	0.052	0.000	0.000	0.000	0.000
117	B	120	ALA	0	-0.001	0.006	14.088	0.031	0.031	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.906	-0.950	15.141	-0.141	-0.141	0.000	0.000	0.000	0.000
119	B	122	PHE	0	-0.053	-0.039	10.463	0.052	0.052	0.000	0.000	0.000	0.000
120	B	123	ARG	1	0.885	0.943	9.460	0.057	0.057	0.000	0.000	0.000	0.000
121	B	124	ASN	0	-0.094	-0.030	16.211	0.094	0.094	0.000	0.000	0.000	0.000
122	B	125	ARG	1	0.779	0.856	19.327	0.144	0.144	0.000	0.000	0.000	0.000
123	B	126	ASN	0	0.012	0.009	14.072	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	127	ILE	0	-0.038	-0.009	16.940	-0.040	-0.040	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.020	0.015	14.066	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	129	ALA	0	0.002	0.007	18.564	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	130	ASN	0	0.013	-0.005	20.653	-0.088	-0.088	0.000	0.000	0.000	0.000
128	B	131	PRO	0	0.016	0.005	22.104	0.052	0.052	0.000	0.000	0.000	0.000
129	B	132	ASN	0	-0.059	-0.036	25.367	-0.015	-0.015	0.000	0.000	0.000	0.000
130	B	133	CYS	0	-0.027	0.002	27.554	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	134	SER	0	0.009	-0.017	28.575	-0.016	-0.016	0.000	0.000	0.000	0.000
132	B	135	THR	0	0.026	0.013	28.561	0.009	0.009	0.000	0.000	0.000	0.000
133	B	136	ILE	0	-0.028	-0.003	23.894	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	137	GLN	0	-0.045	-0.037	26.736	-0.025	-0.025	0.000	0.000	0.000	0.000
135	B	138	MET	0	0.007	0.019	28.654	0.006	0.006	0.000	0.000	0.000	0.000
136	B	139	LEU	0	0.003	-0.014	27.360	0.006	0.006	0.000	0.000	0.000	0.000
137	B	140	VAL	0	-0.002	0.000	24.174	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	141	ALA	0	-0.015	-0.008	26.864	0.003	0.003	0.000	0.000	0.000	0.000
139	B	142	LEU	0	-0.014	-0.011	30.314	0.014	0.014	0.000	0.000	0.000	0.000
140	B	143	LYS	1	0.854	0.929	24.857	0.432	0.432	0.000	0.000	0.000	0.000
141	B	144	PRO	0	0.031	0.013	28.204	0.015	0.015	0.000	0.000	0.000	0.000
142	B	145	ILE	0	-0.006	-0.012	30.288	0.018	0.018	0.000	0.000	0.000	0.000
143	B	146	TYR	0	-0.064	-0.043	30.295	0.019	0.019	0.000	0.000	0.000	0.000
144	B	147	ASP	-1	-0.813	-0.889	27.664	-0.357	-0.357	0.000	0.000	0.000	0.000
145	B	148	ALA	0	-0.063	-0.018	31.389	0.014	0.014	0.000	0.000	0.000	0.000
146	B	149	VAL	0	-0.058	-0.033	34.367	0.014	0.014	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.029	0.033	35.240	0.015	0.015	0.000	0.000	0.000	0.000
148	B	151	ILE	0	-0.027	-0.040	34.104	0.003	0.003	0.000	0.000	0.000	0.000
149	B	152	GLU	-1	-0.923	-0.947	37.354	-0.148	-0.148	0.000	0.000	0.000	0.000
150	B	153	ARG	1	0.839	0.907	40.216	0.150	0.150	0.000	0.000	0.000	0.000
151	B	154	ILE	0	0.026	0.020	35.034	-0.004	-0.004	0.000	0.000	0.000	0.000
152	B	155	ASN	0	-0.054	-0.026	39.440	0.012	0.012	0.000	0.000	0.000	0.000
153	B	156	VAL	0	0.049	0.024	36.485	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	157	THR	0	-0.021	0.002	39.869	0.006	0.006	0.000	0.000	0.000	0.000
155	B	158	THR	0	0.017	-0.013	36.597	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	159	TYR	0	-0.024	-0.013	38.181	0.016	0.016	0.000	0.000	0.000	0.000
157	B	160	GLN	0	0.033	0.017	34.526	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	161	SER	0	0.018	0.011	34.459	0.015	0.015	0.000	0.000	0.000	0.000
159	B	162	VAL	0	0.020	-0.009	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	163	SER	0	0.020	0.021	32.112	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	164	GLY	0	-0.030	-0.010	32.389	-0.010	-0.010	0.000	0.000	0.000	0.000
162	B	165	ALA	0	-0.073	-0.029	33.393	0.002	0.002	0.000	0.000	0.000	0.000
163	B	166	GLY	0	0.028	0.016	32.084	0.010	0.010	0.000	0.000	0.000	0.000
164	B	167	LYS	1	0.856	0.879	29.233	0.246	0.246	0.000	0.000	0.000	0.000
165	B	168	ALA	0	0.048	0.036	34.507	0.008	0.008	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.008	0.006	36.561	0.010	0.010	0.000	0.000	0.000	0.000
167	B	170	ILE	0	-0.045	-0.033	32.762	0.003	0.003	0.000	0.000	0.000	0.000
168	B	171	ASP	-1	-0.889	-0.942	37.381	-0.155	-0.155	0.000	0.000	0.000	0.000
169	B	172	GLU	-1	-0.834	-0.932	39.883	-0.118	-0.118	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.011	0.022	40.413	0.005	0.005	0.000	0.000	0.000	0.000
171	B	174	ALA	0	0.025	0.009	41.106	0.007	0.007	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.004	0.001	43.010	0.007	0.007	0.000	0.000	0.000	0.000
173	B	176	GLN	0	-0.012	-0.018	45.061	0.005	0.005	0.000	0.000	0.000	0.000
174	B	177	THR	0	-0.020	-0.024	45.629	0.005	0.005	0.000	0.000	0.000	0.000
175	B	178	ALA	0	-0.006	-0.001	47.282	0.005	0.005	0.000	0.000	0.000	0.000
176	B	179	LYS	1	0.867	0.917	48.300	0.104	0.104	0.000	0.000	0.000	0.000
177	B	180	LEU	0	0.016	0.026	50.781	0.004	0.004	0.000	0.000	0.000	0.000
178	B	181	LEU	0	-0.056	-0.025	50.042	0.003	0.003	0.000	0.000	0.000	0.000
179	B	182	ASN	0	-0.096	-0.056	52.360	0.005	0.005	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.018	0.003	55.554	0.003	0.003	0.000	0.000	0.000	0.000
181	B	184	TYR	0	-0.035	-0.014	54.306	0.003	0.003	0.000	0.000	0.000	0.000
182	B	185	PRO	0	-0.005	-0.007	55.055	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.027	0.011	51.252	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	187	GLU	-1	-0.865	-0.918	48.967	-0.094	-0.094	0.000	0.000	0.000	0.000
185	B	188	THR	0	-0.034	-0.003	47.714	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.090	-0.051	45.442	0.003	0.003	0.000	0.000	0.000	0.000
187	B	190	THR	0	0.008	0.025	40.079	0.003	0.003	0.000	0.000	0.000	0.000
188	B	191	PHE	0	-0.037	-0.012	39.325	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	192	SER	0	0.003	0.000	44.381	0.005	0.005	0.000	0.000	0.000	0.000
190	B	193	GLN	0	-0.023	-0.014	47.191	0.005	0.005	0.000	0.000	0.000	0.000
191	B	194	GLN	0	-0.001	-0.017	47.342	0.000	0.000	0.000	0.000	0.000	0.000
192	B	195	ILE	0	0.022	0.014	42.675	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	196	ALA	0	0.029	0.018	46.091	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	197	PHE	0	-0.051	-0.033	47.412	0.005	0.005	0.000	0.000	0.000	0.000
195	B	198	ASN	0	-0.012	0.007	47.758	0.005	0.005	0.000	0.000	0.000	0.000
196	B	199	CYS	0	-0.032	-0.024	45.958	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	200	ILE	0	0.020	0.020	44.575	0.007	0.007	0.000	0.000	0.000	0.000
198	B	201	PRO	0	-0.023	0.006	44.172	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	202	GLN	0	0.003	-0.014	43.026	0.008	0.008	0.000	0.000	0.000	0.000
200	B	203	ILE	0	-0.022	0.008	36.722	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	204	ASP	-1	-0.781	-0.898	36.171	-0.172	-0.172	0.000	0.000	0.000	0.000
202	B	205	GLN	0	-0.030	-0.029	39.266	0.011	0.011	0.000	0.000	0.000	0.000
203	B	206	PHE	0	0.017	0.000	41.587	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	207	MET	0	0.000	0.011	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	208	ASP	-1	-0.926	-0.964	44.107	-0.091	-0.091	0.000	0.000	0.000	0.000
206	B	209	ASN	0	-0.043	-0.049	42.615	0.005	0.005	0.000	0.000	0.000	0.000
207	B	210	GLY	0	-0.038	-0.010	46.765	0.000	0.000	0.000	0.000	0.000	0.000
208	B	211	TYR	0	-0.021	0.005	42.019	0.001	0.001	0.000	0.000	0.000	0.000
209	B	212	THR	0	-0.035	-0.034	40.000	0.004	0.004	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.930	0.949	35.821	0.149	0.149	0.000	0.000	0.000	0.000
211	B	214	GLU	-1	-0.814	-0.908	34.072	-0.250	-0.250	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.735	-0.870	35.711	-0.168	-0.168	0.000	0.000	0.000	0.000
213	B	216	MET	0	0.011	0.016	37.308	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.803	0.930	31.992	0.214	0.214	0.000	0.000	0.000	0.000
215	B	218	MET	0	0.011	0.018	32.633	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	219	VAL	0	-0.026	0.009	33.886	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	220	TRP	0	0.014	-0.017	33.332	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	221	GLU	-1	-0.734	-0.883	28.402	-0.303	-0.303	0.000	0.000	0.000	0.000
219	B	222	THR	0	0.005	-0.001	29.105	-0.026	-0.026	0.000	0.000	0.000	0.000
220	B	223	GLN	0	-0.048	-0.028	30.523	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	224	LYS	1	0.810	0.905	25.162	0.262	0.262	0.000	0.000	0.000	0.000
222	B	225	ILE	0	-0.032	-0.016	24.730	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	226	PHE	0	-0.006	-0.017	26.038	-0.024	-0.024	0.000	0.000	0.000	0.000
224	B	227	ASN	0	-0.073	-0.018	24.989	0.022	0.022	0.000	0.000	0.000	0.000
225	B	228	ASP	-1	-0.721	-0.829	29.180	-0.184	-0.184	0.000	0.000	0.000	0.000
226	B	229	PRO	0	-0.023	-0.021	32.923	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	230	SER	0	-0.125	-0.093	35.496	0.012	0.012	0.000	0.000	0.000	0.000
228	B	231	ILE	0	-0.002	0.023	33.676	0.004	0.004	0.000	0.000	0.000	0.000
229	B	232	MET	0	-0.044	-0.011	37.092	0.006	0.006	0.000	0.000	0.000	0.000
230	B	233	VAL	0	0.038	0.015	35.478	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	234	ASN	0	-0.069	-0.041	38.932	0.011	0.011	0.000	0.000	0.000	0.000
232	B	235	PRO	0	0.012	0.008	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	236	THR	0	-0.035	-0.017	40.710	0.012	0.012	0.000	0.000	0.000	0.000
234	B	237	CYS	0	-0.042	-0.019	37.546	-0.008	-0.008	0.000	0.000	0.000	0.000
235	B	238	VAL	0	-0.016	-0.009	40.416	0.012	0.012	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.877	0.955	35.984	0.185	0.185	0.000	0.000	0.000	0.000
237	B	240	VAL	0	0.044	0.000	40.075	0.011	0.011	0.000	0.000	0.000	0.000
238	B	241	PRO	0	-0.026	-0.007	41.078	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	242	VAL	0	-0.003	-0.001	37.416	0.001	0.001	0.000	0.000	0.000	0.000
240	B	243	PHE	0	0.001	-0.005	36.277	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	244	TYR	0	0.030	0.002	29.403	0.010	0.010	0.000	0.000	0.000	0.000
242	B	245	GLY	0	0.040	0.030	31.838	0.005	0.005	0.000	0.000	0.000	0.000
243	B	246	HIS	0	-0.044	-0.005	32.334	0.028	0.028	0.000	0.000	0.000	0.000
244	B	247	ALA	0	0.049	0.025	33.717	-0.015	-0.015	0.000	0.000	0.000	0.000
245	B	248	GLU	-1	-0.814	-0.919	33.437	-0.275	-0.275	0.000	0.000	0.000	0.000
246	B	249	ALA	0	-0.059	-0.021	37.301	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.020	0.006	35.469	0.005	0.005	0.000	0.000	0.000	0.000
248	B	251	HIS	0	0.020	-0.004	38.918	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	252	VAL	0	-0.003	-0.005	36.723	0.003	0.003	0.000	0.000	0.000	0.000
250	B	253	GLU	-1	-0.789	-0.880	40.118	-0.146	-0.146	0.000	0.000	0.000	0.000
251	B	254	THR	0	-0.003	-0.021	38.482	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	255	ARG	1	0.842	0.924	37.736	0.186	0.186	0.000	0.000	0.000	0.000
253	B	256	ALA	0	-0.016	0.001	40.773	0.011	0.011	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.021	-0.012	41.583	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	258	ILE	0	0.001	0.005	37.414	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	259	ASP	-1	-0.828	-0.897	41.712	-0.170	-0.170	0.000	0.000	0.000	0.000
257	B	260	ALA	0	0.016	-0.029	40.720	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	261	GLU	-1	-0.897	-0.962	39.781	-0.210	-0.210	0.000	0.000	0.000	0.000
259	B	262	GLN	0	0.029	0.023	38.433	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	263	VAL	0	-0.002	0.008	35.035	-0.015	-0.015	0.000	0.000	0.000	0.000
261	B	264	MET	0	-0.044	-0.017	34.814	-0.020	-0.020	0.000	0.000	0.000	0.000
262	B	265	ASP	-1	-0.819	-0.898	34.860	-0.255	-0.255	0.000	0.000	0.000	0.000
263	B	266	MET	0	-0.092	-0.035	31.978	-0.018	-0.018	0.000	0.000	0.000	0.000
264	B	267	LEU	0	-0.029	-0.008	30.578	-0.024	-0.024	0.000	0.000	0.000	0.000
265	B	268	GLU	-1	-0.823	-0.887	30.046	-0.303	-0.303	0.000	0.000	0.000	0.000
266	B	269	GLN	0	-0.134	-0.066	28.843	-0.018	-0.018	0.000	0.000	0.000	0.000
267	B	270	THR	0	-0.035	-0.019	25.819	-0.019	-0.019	0.000	0.000	0.000	0.000
268	B	271	ASP	-1	-0.892	-0.932	21.525	-0.667	-0.667	0.000	0.000	0.000	0.000
269	B	272	GLY	0	-0.014	-0.020	23.191	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	273	ILE	0	-0.040	-0.028	23.796	0.026	0.026	0.000	0.000	0.000	0.000
271	B	274	GLU	-1	-0.825	-0.891	27.587	-0.385	-0.385	0.000	0.000	0.000	0.000
272	B	275	LEU	0	-0.018	-0.019	30.109	0.018	0.018	0.000	0.000	0.000	0.000
273	B	276	PHE	0	-0.032	-0.011	32.899	0.008	0.008	0.000	0.000	0.000	0.000
274	B	277	ARG	1	0.812	0.859	36.472	0.259	0.259	0.000	0.000	0.000	0.000
275	B	278	GLY	0	0.008	-0.004	39.771	0.006	0.006	0.000	0.000	0.000	0.000
276	B	279	ALA	0	-0.081	-0.052	43.296	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	280	ASP	-1	-0.855	-0.904	39.140	-0.231	-0.231	0.000	0.000	0.000	0.000
278	B	281	PHE	0	-0.061	-0.032	38.895	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.044	0.057	34.875	0.006	0.006	0.000	0.000	0.000	0.000
280	B	283	THR	0	-0.047	-0.041	36.928	0.015	0.015	0.000	0.000	0.000	0.000
281	B	284	GLN	0	-0.003	-0.027	35.200	-0.002	-0.002	0.000	0.000	0.000	0.000
282	B	285	VAL	0	-0.033	-0.018	34.973	-0.012	-0.012	0.000	0.000	0.000	0.000
283	B	286	ARG	1	0.758	0.865	35.852	0.231	0.231	0.000	0.000	0.000	0.000
284	B	287	ASP	-1	-0.752	-0.861	33.845	-0.272	-0.272	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.043	0.024	31.229	-0.022	-0.022	0.000	0.000	0.000	0.000
286	B	289	GLY	0	-0.012	-0.011	30.151	-0.025	-0.025	0.000	0.000	0.000	0.000
287	B	290	GLY	0	-0.020	-0.017	27.817	0.005	0.005	0.000	0.000	0.000	0.000
288	B	291	LYS	1	0.809	0.934	26.257	0.349	0.349	0.000	0.000	0.000	0.000
289	B	292	ASP	-1	-0.749	-0.889	20.355	-0.755	-0.755	0.000	0.000	0.000	0.000
290	B	293	HIS	0	-0.109	-0.067	22.945	-0.068	-0.068	0.000	0.000	0.000	0.000
291	B	294	VAL	0	-0.041	-0.016	24.888	0.031	0.031	0.000	0.000	0.000	0.000
292	B	295	LEU	0	-0.036	-0.004	27.894	0.004	0.004	0.000	0.000	0.000	0.000
293	B	296	VAL	0	0.024	0.015	31.391	0.019	0.019	0.000	0.000	0.000	0.000
294	B	297	GLY	0	0.086	0.038	34.027	0.003	0.003	0.000	0.000	0.000	0.000
295	B	298	ARG	1	0.896	0.933	37.704	0.185	0.185	0.000	0.000	0.000	0.000
296	B	299	VAL	0	0.052	0.047	36.895	0.009	0.009	0.000	0.000	0.000	0.000
297	B	300	ARG	1	0.864	0.935	40.149	0.191	0.191	0.000	0.000	0.000	0.000
298	B	301	ASN	0	0.060	0.014	43.227	-0.010	-0.010	0.000	0.000	0.000	0.000
299	B	302	ASP	-1	-0.854	-0.901	44.950	-0.147	-0.147	0.000	0.000	0.000	0.000
300	B	303	ILE	0	-0.049	-0.033	46.556	0.004	0.004	0.000	0.000	0.000	0.000
301	B	304	SER	0	-0.139	-0.084	48.803	0.007	0.007	0.000	0.000	0.000	0.000
302	B	305	HIS	0	0.001	-0.012	46.585	0.005	0.005	0.000	0.000	0.000	0.000
303	B	306	HIS	0	-0.039	-0.003	48.283	0.000	0.000	0.000	0.000	0.000	0.000
304	B	307	SER	0	-0.014	-0.006	43.620	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	308	GLY	0	0.062	0.031	43.068	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	309	ILE	0	0.000	0.010	38.662	0.000	0.000	0.000	0.000	0.000	0.000
307	B	310	ASN	0	-0.061	-0.021	40.917	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	311	LEU	0	0.013	0.000	34.552	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	312	TRP	0	-0.113	-0.051	37.984	0.012	0.012	0.000	0.000	0.000	0.000
310	B	313	VAL	0	0.044	0.019	31.916	-0.010	-0.010	0.000	0.000	0.000	0.000
311	B	314	VAL	0	-0.013	-0.021	33.002	0.014	0.014	0.000	0.000	0.000	0.000
312	B	315	ALA	0	0.055	0.035	27.970	-0.024	-0.024	0.000	0.000	0.000	0.000
313	B	316	ASP	-1	-0.759	-0.879	27.491	-0.362	-0.362	0.000	0.000	0.000	0.000
314	B	317	ASN	0	0.009	-0.022	27.331	-0.028	-0.028	0.000	0.000	0.000	0.000
315	B	318	VAL	0	-0.035	-0.020	25.734	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	319	ARG	1	0.854	0.900	21.679	0.551	0.551	0.000	0.000	0.000	0.000
317	B	320	LYS	1	0.794	0.879	20.643	0.667	0.667	0.000	0.000	0.000	0.000
318	B	321	GLY	0	-0.055	-0.029	23.688	-0.011	-0.011	0.000	0.000	0.000	0.000
319	B	322	ALA	0	-0.002	-0.021	23.778	0.030	0.030	0.000	0.000	0.000	0.000
320	B	323	ALA	0	0.013	0.009	20.458	-0.046	-0.046	0.000	0.000	0.000	0.000
321	B	324	THR	0	-0.003	-0.018	18.740	-0.068	-0.068	0.000	0.000	0.000	0.000
322	B	325	ASN	0	-0.020	0.000	17.906	-0.117	-0.117	0.000	0.000	0.000	0.000
323	B	326	ALA	0	0.027	0.010	17.589	-0.068	-0.068	0.000	0.000	0.000	0.000
324	B	327	VAL	0	-0.007	-0.004	13.285	-0.103	-0.103	0.000	0.000	0.000	0.000
325	B	328	GLN	0	0.021	0.007	13.168	-0.160	-0.160	0.000	0.000	0.000	0.000
326	B	329	ILE	0	-0.016	0.000	13.475	-0.146	-0.146	0.000	0.000	0.000	0.000
327	B	330	ALA	0	0.003	-0.006	10.874	-0.117	-0.117	0.000	0.000	0.000	0.000
328	B	331	GLU	-1	-0.813	-0.882	8.986	-2.144	-2.144	0.000	0.000	0.000	0.000
329	B	332	LEU	0	-0.002	-0.005	8.260	-0.614	-0.614	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.011	0.007	9.094	-0.123	-0.123	0.000	0.000	0.000	0.000
331	B	334	VAL	0	-0.013	-0.018	4.382	0.036	0.162	-0.001	-0.011	-0.114	0.000
332	B	335	ARG	1	0.767	0.851	4.238	0.436	0.567	-0.001	-0.022	-0.108	0.000
333	B	336	ASP	-1	-0.816	-0.868	5.894	-2.114	-2.114	0.000	0.000	0.000	0.000
334	B	337	TYR	0	-0.049	-0.022	6.856	0.677	0.677	0.000	0.000	0.000	0.000
335	B	338	PHE	0	-0.031	0.001	2.990	-2.689	-1.420	0.069	-0.541	-0.797	-0.005

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)