FMO DATABASE

FMODB ID: 2JJ2R

Calculation Name: 4DHI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHI

Chain ID: B

ChEMBL ID:

UniProt ID: Q9XVR6

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3141413.078396
FMO2-HF: Nuclear repulsion	3045177.059135
FMO2-HF: Total energy	-96236.019261
FMO2-MP2: Total energy	-96515.110526

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(B:38:GLN)

Summations of interaction energy for fragment #1(B:38: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.
-21.619	-17.136	11.332	-5.796	-10.019	0.04

Interaction energy analysis for fragmet #1(B:38:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.126 / q_NPA : 0.036

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	40	SER	0	-0.012	-0.004	3.780	-1.841	0.134	-0.009	-0.937	-1.030	0.000
4	B	41	VAL	0	-0.004	0.023	2.255	-2.702	-0.985	3.512	-1.888	-3.341	0.009
5	B	42	PRO	0	0.036	0.016	4.795	0.651	0.693	-0.001	-0.009	-0.031	0.000
6	B	43	LEU	0	-0.010	0.001	6.333	1.172	1.172	0.000	0.000	0.000	0.000
7	B	44	VAL	0	0.016	0.003	7.691	0.582	0.582	0.000	0.000	0.000	0.000
8	B	45	ALA	0	-0.008	0.020	7.016	-0.298	-0.298	0.000	0.000	0.000	0.000
9	B	46	THR	0	0.008	0.001	9.097	0.052	0.052	0.000	0.000	0.000	0.000
10	B	47	LEU	0	-0.003	0.013	10.895	-0.045	-0.045	0.000	0.000	0.000	0.000
11	B	48	ALA	0	0.003	0.001	11.139	-0.069	-0.069	0.000	0.000	0.000	0.000
12	B	49	PRO	0	0.041	0.024	13.127	0.047	0.047	0.000	0.000	0.000	0.000
13	B	50	PHE	0	0.025	-0.007	13.600	-0.143	-0.143	0.000	0.000	0.000	0.000
14	B	51	SER	0	0.002	-0.011	13.677	-0.115	-0.115	0.000	0.000	0.000	0.000
15	B	52	ILE	0	-0.041	-0.015	10.306	-0.015	-0.015	0.000	0.000	0.000	0.000
16	B	53	LEU	0	0.054	0.041	8.849	-0.236	-0.236	0.000	0.000	0.000	0.000
17	B	54	CYS	0	-0.032	-0.032	9.884	-0.296	-0.296	0.000	0.000	0.000	0.000
18	B	55	ALA	0	-0.031	-0.008	10.610	0.051	0.051	0.000	0.000	0.000	0.000
19	B	56	GLU	-1	-0.895	-0.914	4.524	-6.793	-6.695	-0.001	-0.006	-0.091	0.000
20	B	57	TYR	0	-0.040	-0.039	7.025	0.487	0.487	0.000	0.000	0.000	0.000
21	B	58	ASP	-1	-0.842	-0.893	4.032	-7.333	-7.053	0.000	-0.077	-0.203	0.000
22	B	59	ASN	0	-0.011	0.006	7.297	0.450	0.450	0.000	0.000	0.000	0.000
23	B	60	GLU	-1	-0.862	-0.892	10.021	-0.432	-0.432	0.000	0.000	0.000	0.000
24	B	61	THR	0	-0.033	-0.018	13.551	0.031	0.031	0.000	0.000	0.000	0.000
25	B	62	SER	0	-0.059	-0.070	15.686	0.116	0.116	0.000	0.000	0.000	0.000
26	B	63	ALA	0	0.021	-0.001	18.282	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	64	ALA	0	0.005	0.012	20.174	0.015	0.015	0.000	0.000	0.000	0.000
28	B	65	PHE	0	0.069	0.033	11.169	0.017	0.017	0.000	0.000	0.000	0.000
29	B	66	LEU	0	0.030	0.008	16.826	-0.014	-0.014	0.000	0.000	0.000	0.000
30	B	67	SER	0	0.001	0.013	18.029	0.026	0.026	0.000	0.000	0.000	0.000
31	B	68	LYS	1	0.867	0.936	17.925	0.282	0.282	0.000	0.000	0.000	0.000
32	B	69	ALA	0	0.026	0.007	15.152	0.023	0.023	0.000	0.000	0.000	0.000
33	B	70	THR	0	-0.043	-0.031	16.833	0.018	0.018	0.000	0.000	0.000	0.000
34	B	71	GLU	-1	-0.826	-0.895	20.101	-0.243	-0.243	0.000	0.000	0.000	0.000
35	B	72	LEU	0	-0.024	-0.008	15.713	0.031	0.031	0.000	0.000	0.000	0.000
36	B	73	SER	0	-0.042	-0.025	17.953	0.026	0.026	0.000	0.000	0.000	0.000
37	B	74	GLU	-1	-0.934	-0.962	19.096	-0.216	-0.216	0.000	0.000	0.000	0.000
38	B	75	VAL	0	-0.021	-0.004	21.201	0.029	0.029	0.000	0.000	0.000	0.000
39	B	76	TYR	0	-0.082	-0.083	17.248	0.053	0.053	0.000	0.000	0.000	0.000
40	B	77	GLY	0	0.002	-0.003	18.627	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	78	GLU	-1	-0.945	-0.969	15.186	-0.272	-0.272	0.000	0.000	0.000	0.000
42	B	79	ILE	0	-0.037	-0.018	9.138	0.038	0.038	0.000	0.000	0.000	0.000
43	B	80	ARG	1	0.845	0.913	9.729	-0.315	-0.315	0.000	0.000	0.000	0.000
44	B	81	TYR	0	-0.062	-0.049	4.129	0.118	0.236	-0.001	-0.005	-0.112	0.000
45	B	82	ILE	0	0.003	0.001	5.658	-0.085	-0.085	0.000	0.000	0.000	0.000
46	B	83	ARG	1	0.783	0.888	3.004	-1.294	-0.043	0.200	-0.476	-0.976	0.004
47	B	84	GLY	0	0.050	0.030	1.942	-7.750	-9.459	6.121	-2.076	-2.336	0.022
48	B	85	ASP	-1	-0.812	-0.907	3.680	-0.698	-0.600	0.019	0.154	-0.270	0.001
49	B	86	GLY	0	0.093	0.048	6.722	-0.144	-0.144	0.000	0.000	0.000	0.000
50	B	87	ASN	0	-0.025	-0.025	9.354	-0.540	-0.540	0.000	0.000	0.000	0.000
51	B	88	CYS	0	-0.035	0.007	6.087	-0.503	-0.503	0.000	0.000	0.000	0.000
52	B	89	PHE	0	0.056	0.025	8.587	-0.208	-0.208	0.000	0.000	0.000	0.000
53	B	90	TYR	0	0.075	0.019	11.893	-0.117	-0.117	0.000	0.000	0.000	0.000
54	B	91	ARG	1	0.789	0.883	8.147	-2.289	-2.289	0.000	0.000	0.000	0.000
55	B	92	ALA	0	0.018	0.006	10.162	-0.135	-0.135	0.000	0.000	0.000	0.000
56	B	93	ILE	0	-0.011	0.001	11.757	-0.191	-0.191	0.000	0.000	0.000	0.000
57	B	94	LEU	0	-0.014	0.006	14.344	-0.095	-0.095	0.000	0.000	0.000	0.000
58	B	95	VAL	0	-0.010	-0.004	12.026	-0.080	-0.080	0.000	0.000	0.000	0.000
59	B	96	GLY	0	0.038	0.023	15.190	-0.097	-0.097	0.000	0.000	0.000	0.000
60	B	97	LEU	0	0.020	0.003	17.130	-0.064	-0.064	0.000	0.000	0.000	0.000
61	B	98	ILE	0	-0.009	-0.012	17.809	-0.052	-0.052	0.000	0.000	0.000	0.000
62	B	99	GLU	-1	-0.768	-0.833	16.090	0.203	0.203	0.000	0.000	0.000	0.000
63	B	100	ILE	0	-0.007	0.009	20.129	-0.044	-0.044	0.000	0.000	0.000	0.000
64	B	101	MET	0	-0.048	-0.008	23.141	-0.036	-0.036	0.000	0.000	0.000	0.000
65	B	102	LEU	0	-0.044	-0.019	20.452	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	103	LYS	1	0.774	0.881	20.949	-0.122	-0.122	0.000	0.000	0.000	0.000
67	B	104	ASP	-1	-0.869	-0.923	26.448	0.087	0.087	0.000	0.000	0.000	0.000
68	B	105	ARG	1	0.900	0.916	28.628	-0.099	-0.099	0.000	0.000	0.000	0.000
69	B	106	ALA	0	0.009	0.023	30.660	0.005	0.005	0.000	0.000	0.000	0.000
70	B	107	ARG	1	0.795	0.859	25.873	-0.160	-0.160	0.000	0.000	0.000	0.000
71	B	108	LEU	0	0.025	0.012	26.071	0.008	0.008	0.000	0.000	0.000	0.000
72	B	109	GLU	-1	-0.843	-0.931	28.658	0.112	0.112	0.000	0.000	0.000	0.000
73	B	110	LYS	1	0.799	0.899	31.671	-0.104	-0.104	0.000	0.000	0.000	0.000
74	B	111	PHE	0	0.035	0.028	23.109	0.004	0.004	0.000	0.000	0.000	0.000
75	B	112	ILE	0	0.009	0.020	28.342	0.017	0.017	0.000	0.000	0.000	0.000
76	B	113	ALA	0	-0.031	-0.015	29.719	0.004	0.004	0.000	0.000	0.000	0.000
77	B	114	SER	0	0.039	0.006	28.437	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	115	SER	0	-0.021	-0.008	26.659	0.016	0.016	0.000	0.000	0.000	0.000
79	B	116	ARG	1	0.825	0.898	28.570	-0.183	-0.183	0.000	0.000	0.000	0.000
80	B	117	ASP	-1	-0.892	-0.927	31.777	0.144	0.144	0.000	0.000	0.000	0.000
81	B	118	TRP	0	0.034	0.000	27.421	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	119	THR	0	-0.044	-0.043	29.844	0.007	0.007	0.000	0.000	0.000	0.000
83	B	120	ARG	1	0.798	0.899	31.104	-0.147	-0.147	0.000	0.000	0.000	0.000
84	B	121	THR	0	0.038	0.009	32.111	0.000	0.000	0.000	0.000	0.000	0.000
85	B	122	LEU	0	-0.017	-0.003	27.252	0.000	0.000	0.000	0.000	0.000	0.000
86	B	123	VAL	0	0.001	0.005	31.481	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	124	GLU	-1	-0.950	-0.978	34.834	0.139	0.139	0.000	0.000	0.000	0.000
88	B	125	LEU	0	-0.061	-0.019	31.387	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	126	GLY	0	-0.040	-0.006	34.395	0.002	0.002	0.000	0.000	0.000	0.000
90	B	127	PHE	0	0.000	-0.006	26.914	0.005	0.005	0.000	0.000	0.000	0.000
91	B	128	PRO	0	-0.009	-0.012	29.781	-0.012	-0.012	0.000	0.000	0.000	0.000
92	B	129	ASP	-1	-0.851	-0.942	31.337	0.188	0.188	0.000	0.000	0.000	0.000
93	B	130	TRP	0	-0.003	0.016	30.748	0.015	0.015	0.000	0.000	0.000	0.000
94	B	131	THR	0	-0.048	-0.015	28.246	0.014	0.014	0.000	0.000	0.000	0.000
95	B	132	CYS	0	-0.006	0.003	27.088	0.028	0.028	0.000	0.000	0.000	0.000
96	B	133	THR	0	0.010	-0.011	27.333	0.014	0.014	0.000	0.000	0.000	0.000
97	B	134	ASP	-1	-0.897	-0.946	27.330	0.256	0.256	0.000	0.000	0.000	0.000
98	B	135	PHE	0	-0.029	-0.024	21.505	0.014	0.014	0.000	0.000	0.000	0.000
99	B	136	CYS	0	-0.072	-0.018	24.520	0.015	0.015	0.000	0.000	0.000	0.000
100	B	137	ASP	-1	-0.780	-0.888	26.783	0.201	0.201	0.000	0.000	0.000	0.000
101	B	138	PHE	0	-0.038	-0.004	21.231	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	139	PHE	0	0.031	0.004	21.150	0.010	0.010	0.000	0.000	0.000	0.000
103	B	140	ILE	0	0.017	0.001	24.220	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	141	GLU	-1	-0.815	-0.906	27.590	0.182	0.182	0.000	0.000	0.000	0.000
105	B	142	PHE	0	-0.026	-0.005	20.079	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	143	LEU	0	0.009	0.001	23.456	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	144	GLU	-1	-0.849	-0.937	26.219	0.139	0.139	0.000	0.000	0.000	0.000
108	B	145	LYS	1	0.727	0.874	27.224	-0.219	-0.219	0.000	0.000	0.000	0.000
109	B	146	ILE	0	0.035	0.031	22.662	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	147	HIS	0	-0.074	-0.030	27.172	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	148	SER	0	-0.030	-0.039	30.387	-0.015	-0.015	0.000	0.000	0.000	0.000
112	B	149	GLY	0	-0.026	-0.015	29.963	-0.011	-0.011	0.000	0.000	0.000	0.000
113	B	150	VAL	0	-0.072	-0.025	29.397	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	151	HIS	0	-0.020	-0.005	24.473	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	152	THR	0	-0.010	-0.027	24.322	0.002	0.002	0.000	0.000	0.000	0.000
116	B	153	GLU	-1	-0.749	-0.874	20.367	0.125	0.125	0.000	0.000	0.000	0.000
117	B	154	GLU	-1	-0.850	-0.914	19.730	0.109	0.109	0.000	0.000	0.000	0.000
118	B	155	ALA	0	-0.012	0.011	19.783	0.035	0.035	0.000	0.000	0.000	0.000
119	B	156	VAL	0	0.034	0.014	18.824	0.044	0.044	0.000	0.000	0.000	0.000
120	B	157	TYR	0	-0.051	-0.062	15.166	0.046	0.046	0.000	0.000	0.000	0.000
121	B	158	THR	0	-0.051	-0.025	15.388	0.066	0.066	0.000	0.000	0.000	0.000
122	B	159	ILE	0	-0.007	-0.007	16.705	0.064	0.064	0.000	0.000	0.000	0.000
123	B	160	LEU	0	-0.019	-0.015	14.218	0.058	0.058	0.000	0.000	0.000	0.000
124	B	161	ASN	0	-0.059	-0.064	10.946	0.405	0.405	0.000	0.000	0.000	0.000
125	B	162	ASP	-1	-0.816	-0.862	13.263	0.532	0.532	0.000	0.000	0.000	0.000
126	B	163	ASP	-1	-0.793	-0.897	10.846	1.403	1.403	0.000	0.000	0.000	0.000
127	B	164	GLY	0	-0.023	0.013	14.030	0.011	0.011	0.000	0.000	0.000	0.000
128	B	165	SER	0	-0.020	-0.046	17.755	0.002	0.002	0.000	0.000	0.000	0.000
129	B	166	ALA	0	0.001	0.008	13.769	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	167	ASN	0	-0.039	-0.035	12.306	0.192	0.192	0.000	0.000	0.000	0.000
131	B	168	TYR	0	0.016	0.013	15.679	-0.027	-0.027	0.000	0.000	0.000	0.000
132	B	169	ILE	0	-0.003	-0.001	17.686	-0.029	-0.029	0.000	0.000	0.000	0.000
133	B	170	LEU	0	-0.028	-0.014	12.550	-0.015	-0.015	0.000	0.000	0.000	0.000
134	B	171	MET	0	0.010	0.012	16.648	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	172	PHE	0	0.004	0.012	19.358	-0.049	-0.049	0.000	0.000	0.000	0.000
136	B	173	PHE	0	0.020	0.000	17.982	-0.031	-0.031	0.000	0.000	0.000	0.000
137	B	174	ARG	1	0.773	0.882	14.078	-0.817	-0.817	0.000	0.000	0.000	0.000
138	B	175	LEU	0	0.009	0.008	20.126	-0.044	-0.044	0.000	0.000	0.000	0.000
139	B	176	ILE	0	0.014	0.007	22.680	-0.030	-0.030	0.000	0.000	0.000	0.000
140	B	177	THR	0	-0.021	-0.023	20.693	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	178	SER	0	-0.039	-0.061	23.277	-0.037	-0.037	0.000	0.000	0.000	0.000
142	B	179	ALA	0	-0.008	-0.003	25.323	-0.026	-0.026	0.000	0.000	0.000	0.000
143	B	180	PHE	0	0.026	0.004	26.444	-0.021	-0.021	0.000	0.000	0.000	0.000
144	B	181	LEU	0	0.008	0.004	23.980	-0.020	-0.020	0.000	0.000	0.000	0.000
145	B	182	LYS	1	0.772	0.865	27.905	-0.270	-0.270	0.000	0.000	0.000	0.000
146	B	183	GLN	0	-0.006	0.003	30.952	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	184	ASN	0	-0.057	-0.028	30.742	-0.023	-0.023	0.000	0.000	0.000	0.000
148	B	185	SER	0	0.000	-0.008	31.968	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	186	GLU	-1	-0.982	-0.996	32.989	0.097	0.097	0.000	0.000	0.000	0.000
150	B	187	GLU	-1	-0.879	-0.905	32.275	0.125	0.125	0.000	0.000	0.000	0.000
151	B	188	TYR	0	-0.047	-0.069	28.669	0.004	0.004	0.000	0.000	0.000	0.000
152	B	189	ALA	0	0.022	0.006	30.348	0.004	0.004	0.000	0.000	0.000	0.000
153	B	190	PRO	0	-0.075	-0.038	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	191	PHE	0	-0.060	-0.021	27.673	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	192	ILE	0	-0.028	0.005	26.938	0.014	0.014	0.000	0.000	0.000	0.000
156	B	193	ASP	-1	-0.909	-0.953	25.526	0.159	0.159	0.000	0.000	0.000	0.000
157	B	194	GLU	-1	-0.972	-1.005	28.757	0.095	0.095	0.000	0.000	0.000	0.000
158	B	195	GLY	0	-0.037	-0.004	31.022	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	196	MET	0	-0.097	-0.036	25.056	0.009	0.009	0.000	0.000	0.000	0.000
160	B	197	THR	0	0.008	-0.016	31.315	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	198	VAL	0	0.040	0.012	28.774	0.011	0.011	0.000	0.000	0.000	0.000
162	B	199	ALA	0	0.002	0.011	28.365	0.018	0.018	0.000	0.000	0.000	0.000
163	B	200	GLN	0	0.102	0.067	28.207	0.010	0.010	0.000	0.000	0.000	0.000
164	B	201	TYR	0	0.034	-0.018	22.028	0.015	0.015	0.000	0.000	0.000	0.000
165	B	202	CYS	0	-0.041	-0.009	23.928	0.030	0.030	0.000	0.000	0.000	0.000
166	B	203	GLU	-1	-0.840	-0.918	23.652	0.262	0.262	0.000	0.000	0.000	0.000
167	B	204	GLN	0	-0.074	-0.029	23.287	0.004	0.004	0.000	0.000	0.000	0.000
168	B	205	GLU	-1	-0.842	-0.910	19.527	0.396	0.396	0.000	0.000	0.000	0.000
169	B	206	ILE	0	-0.058	-0.008	18.927	0.053	0.053	0.000	0.000	0.000	0.000
170	B	207	GLU	-1	-0.757	-0.851	19.639	0.359	0.359	0.000	0.000	0.000	0.000
171	B	208	PRO	0	-0.042	-0.017	18.977	0.036	0.036	0.000	0.000	0.000	0.000
172	B	209	MET	0	0.042	0.017	14.247	0.036	0.036	0.000	0.000	0.000	0.000
173	B	210	TRP	0	-0.156	-0.084	9.675	-0.154	-0.154	0.000	0.000	0.000	0.000
174	B	211	LYS	1	0.798	0.903	13.117	-0.426	-0.426	0.000	0.000	0.000	0.000
175	B	212	ASP	-1	-0.853	-0.935	10.642	1.187	1.187	0.000	0.000	0.000	0.000
176	B	213	ALA	0	-0.042	-0.015	13.502	-0.102	-0.102	0.000	0.000	0.000	0.000
177	B	214	ASP	-1	-0.729	-0.846	15.693	0.280	0.280	0.000	0.000	0.000	0.000
178	B	215	HIS	0	0.032	0.033	18.064	0.008	0.008	0.000	0.000	0.000	0.000
179	B	216	LEU	0	0.028	0.017	20.315	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	217	ALA	0	0.042	0.034	18.751	0.000	0.000	0.000	0.000	0.000	0.000
181	B	218	ILE	0	-0.040	-0.025	15.653	0.003	0.003	0.000	0.000	0.000	0.000
182	B	219	ASN	0	-0.023	-0.016	18.975	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	220	SER	0	0.016	-0.002	22.632	-0.024	-0.024	0.000	0.000	0.000	0.000
184	B	221	LEU	0	-0.029	0.003	16.963	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	222	ILE	0	-0.031	-0.018	18.981	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	223	LYS	1	0.865	0.928	22.157	-0.184	-0.184	0.000	0.000	0.000	0.000
187	B	224	ALA	0	0.010	0.008	23.842	-0.015	-0.015	0.000	0.000	0.000	0.000
188	B	225	ALA	0	-0.027	-0.012	21.888	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	226	GLY	0	-0.016	0.011	23.972	-0.011	-0.011	0.000	0.000	0.000	0.000
190	B	227	THR	0	-0.071	-0.064	21.267	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	228	ARG	1	0.801	0.886	23.830	-0.102	-0.102	0.000	0.000	0.000	0.000
192	B	229	VAL	0	-0.002	-0.005	17.841	0.003	0.003	0.000	0.000	0.000	0.000
193	B	230	ARG	1	0.825	0.901	19.513	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	231	ILE	0	-0.009	0.003	14.993	0.031	0.031	0.000	0.000	0.000	0.000
195	B	232	GLU	-1	-0.776	-0.886	16.151	-0.157	-0.157	0.000	0.000	0.000	0.000
196	B	233	TYR	0	-0.014	-0.010	15.462	0.023	0.023	0.000	0.000	0.000	0.000
197	B	234	MET	0	-0.026	-0.014	12.459	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	235	ASP	-1	-0.821	-0.900	15.507	-0.275	-0.275	0.000	0.000	0.000	0.000
199	B	236	ARG	1	0.867	0.928	17.668	0.165	0.165	0.000	0.000	0.000	0.000
200	B	237	THR	0	-0.087	-0.066	19.620	0.045	0.045	0.000	0.000	0.000	0.000
201	B	238	ALA	0	-0.011	0.000	15.672	0.031	0.031	0.000	0.000	0.000	0.000
202	B	239	ALA	0	0.012	0.023	17.769	0.052	0.052	0.000	0.000	0.000	0.000
203	B	240	PRO	0	-0.022	-0.010	18.890	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	241	ASN	0	-0.017	-0.012	21.954	-0.004	-0.004	0.000	0.000	0.000	0.000
205	B	242	GLY	0	-0.001	0.012	23.635	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	243	GLY	0	0.003	0.005	23.983	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	244	TRP	0	-0.016	-0.042	19.393	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	245	HIS	0	-0.039	-0.015	19.949	-0.035	-0.035	0.000	0.000	0.000	0.000
209	B	246	TYR	0	-0.047	-0.037	20.153	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	247	ASP	-1	-0.767	-0.845	21.077	0.040	0.040	0.000	0.000	0.000	0.000
211	B	248	ILE	0	0.004	0.022	20.126	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	249	PRO	0	0.058	0.015	23.771	0.015	0.015	0.000	0.000	0.000	0.000
213	B	250	SER	0	-0.039	-0.032	26.114	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	251	ASP	-1	-0.858	-0.912	28.261	0.088	0.088	0.000	0.000	0.000	0.000
215	B	252	ASP	-1	-0.857	-0.924	31.464	0.033	0.033	0.000	0.000	0.000	0.000
216	B	253	GLN	0	-0.074	-0.042	32.902	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	254	GLN	0	-0.048	-0.015	31.156	0.006	0.006	0.000	0.000	0.000	0.000
218	B	255	ILE	0	-0.014	-0.014	29.637	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	256	ALA	0	0.014	0.007	26.541	0.006	0.006	0.000	0.000	0.000	0.000
220	B	257	PRO	0	-0.008	0.006	21.961	0.011	0.011	0.000	0.000	0.000	0.000
221	B	258	GLU	-1	-0.750	-0.821	22.902	0.147	0.147	0.000	0.000	0.000	0.000
222	B	259	ILE	0	-0.001	0.013	16.964	0.010	0.010	0.000	0.000	0.000	0.000
223	B	260	THR	0	-0.023	-0.019	17.002	-0.025	-0.025	0.000	0.000	0.000	0.000
224	B	261	LEU	0	-0.006	0.005	12.590	0.028	0.028	0.000	0.000	0.000	0.000
225	B	262	LEU	0	-0.007	-0.009	11.286	-0.085	-0.085	0.000	0.000	0.000	0.000
226	B	263	TYR	0	0.001	0.005	10.704	-0.053	-0.053	0.000	0.000	0.000	0.000
227	B	264	ARG	1	0.793	0.870	5.088	2.772	2.772	0.000	0.000	0.000	0.000
228	B	265	PRO	0	0.031	0.007	9.110	0.256	0.256	0.000	0.000	0.000	0.000
229	B	266	GLY	0	0.006	0.013	5.607	-0.614	-0.614	0.000	0.000	0.000	0.000
230	B	267	HIS	1	0.754	0.849	2.398	3.697	4.310	1.492	-0.476	-1.629	0.004
231	B	268	TYR	0	0.062	0.017	6.924	-0.513	-0.513	0.000	0.000	0.000	0.000
232	B	269	ASP	-1	-0.763	-0.865	5.721	-0.022	-0.022	0.000	0.000	0.000	0.000
233	B	270	VAL	0	0.033	0.017	8.618	-0.132	-0.132	0.000	0.000	0.000	0.000
234	B	271	ILE	0	-0.039	-0.024	11.665	-0.190	-0.190	0.000	0.000	0.000	0.000
235	B	272	TYR	0	-0.002	-0.033	13.161	0.056	0.056	0.000	0.000	0.000	0.000
236	B	273	LYS	1	0.921	0.950	17.400	0.049	0.049	0.000	0.000	0.000	0.000
237	B	274	LYS	1	0.777	0.895	20.723	0.264	0.264	0.000	0.000	0.000	0.000
238	B	275	ASP	-1	-0.948	-0.963	22.789	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:38:GLN)