FMO DATABASE

FMODB ID: G64J1

Calculation Name: 5D0O-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D0O

Chain ID: D

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-26

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2249234.723435
FMO2-HF: Nuclear repulsion	2165099.333479
FMO2-HF: Total energy	-84135.389956
FMO2-MP2: Total energy	-84380.562942

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(D:27:VAL)

Summations of interaction energy for fragment #1(D:27:VAL)

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.
-10.736	-2.872	8.641	-5.882	-10.625	-0.045

Interaction energy analysis for fragmet #1(D:27:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / 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	D	29	ASP	-1	-0.871	-0.930	2.688	-6.711	-4.003	0.579	-1.483	-1.804	-0.012
4	D	30	ASN	0	-0.056	-0.034	4.964	0.402	0.402	0.000	0.000	0.000	0.000
5	D	31	PRO	0	0.035	0.020	6.303	-0.178	-0.178	0.000	0.000	0.000	0.000
6	D	32	PRO	0	0.084	0.014	7.398	0.029	0.029	0.000	0.000	0.000	0.000
7	D	33	ASN	0	-0.013	-0.011	8.437	0.035	0.035	0.000	0.000	0.000	0.000
8	D	34	GLU	-1	-0.829	-0.901	8.172	-0.286	-0.286	0.000	0.000	0.000	0.000
9	D	35	ILE	0	0.006	0.019	2.973	-0.372	0.086	0.080	-0.090	-0.448	0.000
10	D	36	TYR	0	-0.029	-0.022	6.805	0.083	0.083	0.000	0.000	0.000	0.000
11	D	37	ALA	0	0.039	0.016	9.234	0.062	0.062	0.000	0.000	0.000	0.000
12	D	38	THR	0	-0.020	-0.026	6.178	0.095	0.095	0.000	0.000	0.000	0.000
13	D	39	ALA	0	-0.037	-0.025	6.990	0.085	0.085	0.000	0.000	0.000	0.000
14	D	40	GLN	0	-0.037	-0.022	8.726	0.062	0.062	0.000	0.000	0.000	0.000
15	D	41	GLN	0	-0.112	-0.049	11.242	0.038	0.038	0.000	0.000	0.000	0.000
16	D	42	LYS	1	0.942	0.974	8.243	-0.464	-0.464	0.000	0.000	0.000	0.000
17	D	43	LEU	0	-0.021	-0.008	11.672	0.022	0.022	0.000	0.000	0.000	0.000
18	D	44	GLN	0	-0.017	-0.016	13.800	0.023	0.023	0.000	0.000	0.000	0.000
19	D	45	ASP	-1	-0.904	-0.935	14.139	0.156	0.156	0.000	0.000	0.000	0.000
20	D	46	GLY	0	-0.026	-0.005	15.675	0.011	0.011	0.000	0.000	0.000	0.000
21	D	47	ASN	0	-0.054	-0.033	12.455	0.022	0.022	0.000	0.000	0.000	0.000
22	D	48	TRP	0	0.084	0.029	11.611	0.003	0.003	0.000	0.000	0.000	0.000
23	D	49	ARG	1	0.877	0.926	8.784	-0.165	-0.165	0.000	0.000	0.000	0.000
24	D	50	GLN	0	-0.020	-0.009	7.113	0.126	0.126	0.000	0.000	0.000	0.000
25	D	51	ALA	0	0.044	0.025	6.368	-0.021	-0.021	0.000	0.000	0.000	0.000
26	D	52	ILE	0	-0.014	-0.006	6.979	-0.153	-0.153	0.000	0.000	0.000	0.000
27	D	53	THR	0	0.034	0.026	2.944	-0.649	-0.045	0.217	-0.179	-0.643	0.000
28	D	54	GLN	0	0.003	0.004	2.412	-5.920	-2.881	3.510	-2.355	-4.194	-0.030
29	D	55	LEU	0	0.021	0.005	3.822	-0.462	-0.305	0.001	0.011	-0.169	0.000
30	D	56	GLU	-1	-0.825	-0.903	4.971	-0.548	-0.548	0.000	0.000	0.000	0.000
31	D	57	ALA	0	-0.034	-0.002	2.222	-0.055	-0.645	3.614	-1.119	-1.905	-0.001
32	D	58	LEU	0	-0.012	-0.015	4.129	-0.005	0.236	0.001	-0.090	-0.152	0.000
33	D	59	ASP	-1	-0.874	-0.932	6.388	-0.366	-0.366	0.000	0.000	0.000	0.000
34	D	60	ASN	0	-0.066	-0.045	7.015	0.199	0.199	0.000	0.000	0.000	0.000
35	D	61	ARG	1	0.776	0.885	2.420	3.256	4.503	0.639	-0.577	-1.310	-0.002
36	D	62	TYR	0	-0.058	-0.036	7.484	0.174	0.174	0.000	0.000	0.000	0.000
37	D	63	PRO	0	0.025	0.020	10.992	0.045	0.045	0.000	0.000	0.000	0.000
38	D	64	PHE	0	-0.047	-0.017	13.476	0.045	0.045	0.000	0.000	0.000	0.000
39	D	65	GLY	0	0.021	0.013	14.714	0.018	0.018	0.000	0.000	0.000	0.000
40	D	66	PRO	0	0.001	-0.004	15.782	0.019	0.019	0.000	0.000	0.000	0.000
41	D	67	TYR	0	-0.008	-0.005	13.330	0.020	0.020	0.000	0.000	0.000	0.000
42	D	68	SER	0	0.014	0.008	13.347	-0.019	-0.019	0.000	0.000	0.000	0.000
43	D	69	GLN	0	0.053	0.019	13.981	-0.032	-0.032	0.000	0.000	0.000	0.000
44	D	70	GLN	0	-0.032	-0.025	15.615	0.018	0.018	0.000	0.000	0.000	0.000
45	D	71	VAL	0	0.034	0.031	9.474	0.012	0.012	0.000	0.000	0.000	0.000
46	D	72	GLN	0	-0.034	-0.021	12.599	0.055	0.055	0.000	0.000	0.000	0.000
47	D	73	LEU	0	-0.030	-0.011	14.243	0.024	0.024	0.000	0.000	0.000	0.000
48	D	74	ASP	-1	-0.810	-0.896	12.441	-0.198	-0.198	0.000	0.000	0.000	0.000
49	D	75	LEU	0	-0.019	-0.012	8.277	0.032	0.032	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.017	-0.002	12.131	0.040	0.040	0.000	0.000	0.000	0.000
51	D	77	TYR	0	-0.029	-0.017	15.644	0.036	0.036	0.000	0.000	0.000	0.000
52	D	78	ALA	0	0.000	-0.008	11.741	0.031	0.031	0.000	0.000	0.000	0.000
53	D	79	TYR	0	-0.060	-0.068	10.006	0.043	0.043	0.000	0.000	0.000	0.000
54	D	80	TYR	0	-0.023	-0.015	14.487	0.030	0.030	0.000	0.000	0.000	0.000
55	D	81	LYS	1	0.893	0.961	16.755	0.017	0.017	0.000	0.000	0.000	0.000
56	D	82	ASN	0	-0.067	-0.047	13.022	0.048	0.048	0.000	0.000	0.000	0.000
57	D	83	ALA	0	0.003	0.011	15.810	0.016	0.016	0.000	0.000	0.000	0.000
58	D	84	ASP	-1	-0.777	-0.851	13.437	0.024	0.024	0.000	0.000	0.000	0.000
59	D	85	LEU	0	0.031	-0.002	16.628	-0.027	-0.027	0.000	0.000	0.000	0.000
60	D	86	PRO	0	-0.004	-0.011	19.052	-0.016	-0.016	0.000	0.000	0.000	0.000
61	D	87	LEU	0	0.008	0.008	12.823	-0.011	-0.011	0.000	0.000	0.000	0.000
62	D	88	ALA	0	0.047	0.031	15.818	-0.029	-0.029	0.000	0.000	0.000	0.000
63	D	89	GLN	0	-0.009	-0.014	17.340	-0.018	-0.018	0.000	0.000	0.000	0.000
64	D	90	ALA	0	-0.005	0.005	17.602	-0.007	-0.007	0.000	0.000	0.000	0.000
65	D	91	ALA	0	-0.029	-0.008	15.112	-0.022	-0.022	0.000	0.000	0.000	0.000
66	D	92	ILE	0	0.045	0.007	17.020	-0.008	-0.008	0.000	0.000	0.000	0.000
67	D	93	ASP	-1	-0.808	-0.900	20.209	-0.106	-0.106	0.000	0.000	0.000	0.000
68	D	94	ARG	1	0.886	0.951	13.565	0.310	0.310	0.000	0.000	0.000	0.000
69	D	95	PHE	0	0.047	0.021	17.924	0.001	0.001	0.000	0.000	0.000	0.000
70	D	96	ILE	0	-0.012	-0.012	20.368	0.006	0.006	0.000	0.000	0.000	0.000
71	D	97	ARG	1	0.900	0.949	21.124	0.161	0.161	0.000	0.000	0.000	0.000
72	D	98	LEU	0	-0.024	-0.004	19.495	0.004	0.004	0.000	0.000	0.000	0.000
73	D	99	ASN	0	-0.059	-0.040	22.068	-0.005	-0.005	0.000	0.000	0.000	0.000
74	D	100	PRO	0	0.061	0.037	24.426	0.003	0.003	0.000	0.000	0.000	0.000
75	D	101	THR	0	-0.025	-0.019	27.627	0.005	0.005	0.000	0.000	0.000	0.000
76	D	102	HIS	0	0.011	0.019	21.386	0.011	0.011	0.000	0.000	0.000	0.000
77	D	103	PRO	0	0.019	-0.004	25.001	0.006	0.006	0.000	0.000	0.000	0.000
78	D	104	ASN	0	0.005	0.011	22.339	0.013	0.013	0.000	0.000	0.000	0.000
79	D	105	ILE	0	0.033	0.016	24.115	-0.006	-0.006	0.000	0.000	0.000	0.000
80	D	106	ASP	-1	-0.785	-0.864	26.130	-0.076	-0.076	0.000	0.000	0.000	0.000
81	D	107	TYR	0	0.030	0.009	19.667	0.002	0.002	0.000	0.000	0.000	0.000
82	D	108	VAL	0	0.016	0.008	20.790	0.005	0.005	0.000	0.000	0.000	0.000
83	D	109	MET	0	-0.031	-0.013	23.124	0.002	0.002	0.000	0.000	0.000	0.000
84	D	110	TYR	0	-0.048	-0.045	25.389	0.006	0.006	0.000	0.000	0.000	0.000
85	D	111	MET	0	0.010	0.009	19.419	0.012	0.012	0.000	0.000	0.000	0.000
86	D	112	ARG	1	0.805	0.931	23.429	0.091	0.091	0.000	0.000	0.000	0.000
87	D	113	GLY	0	0.033	0.011	24.651	0.006	0.006	0.000	0.000	0.000	0.000
88	D	114	LEU	0	-0.037	-0.024	24.238	0.007	0.007	0.000	0.000	0.000	0.000
89	D	115	THR	0	-0.021	-0.030	21.652	0.007	0.007	0.000	0.000	0.000	0.000
90	D	116	ASN	0	-0.018	0.000	23.728	0.008	0.008	0.000	0.000	0.000	0.000
91	D	117	MET	0	-0.018	-0.009	27.015	0.005	0.005	0.000	0.000	0.000	0.000
92	D	118	ALA	0	-0.067	-0.032	24.294	0.006	0.006	0.000	0.000	0.000	0.000
93	D	119	LEU	0	-0.028	-0.008	23.811	0.006	0.006	0.000	0.000	0.000	0.000
94	D	120	ASP	-1	-0.845	-0.894	27.162	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	121	ASP	-1	-0.862	-0.893	29.385	0.019	0.019	0.000	0.000	0.000	0.000
96	D	122	SER	0	-0.009	-0.018	31.126	0.002	0.002	0.000	0.000	0.000	0.000
97	D	133	SER	0	0.017	-0.019	36.814	0.000	0.000	0.000	0.000	0.000	0.000
98	D	134	ASP	-1	-0.897	-0.953	38.602	0.004	0.004	0.000	0.000	0.000	0.000
99	D	135	ARG	1	0.808	0.896	32.005	-0.011	-0.011	0.000	0.000	0.000	0.000
100	D	136	ASP	-1	-0.778	-0.898	33.618	-0.019	-0.019	0.000	0.000	0.000	0.000
101	D	137	PRO	0	-0.008	0.005	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	138	GLN	0	-0.084	-0.057	31.872	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	139	HIS	0	0.050	0.028	28.949	-0.007	-0.007	0.000	0.000	0.000	0.000
104	D	140	ALA	0	0.059	0.033	31.238	-0.004	-0.004	0.000	0.000	0.000	0.000
105	D	141	ARG	1	0.887	0.939	33.498	0.017	0.017	0.000	0.000	0.000	0.000
106	D	142	ALA	0	0.009	0.010	29.989	-0.003	-0.003	0.000	0.000	0.000	0.000
107	D	143	ALA	0	0.038	0.017	30.111	-0.005	-0.005	0.000	0.000	0.000	0.000
108	D	144	PHE	0	0.016	0.003	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
109	D	145	SER	0	-0.008	0.004	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
110	D	146	ASP	-1	-0.834	-0.926	28.228	-0.066	-0.066	0.000	0.000	0.000	0.000
111	D	147	PHE	0	0.055	0.015	28.941	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	148	SER	0	-0.043	-0.029	32.512	0.001	0.001	0.000	0.000	0.000	0.000
113	D	149	LYS	1	0.785	0.884	30.708	0.061	0.061	0.000	0.000	0.000	0.000
114	D	150	LEU	0	-0.028	0.000	29.684	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	151	VAL	0	-0.006	-0.010	32.443	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	152	ARG	1	0.907	0.955	35.807	0.047	0.047	0.000	0.000	0.000	0.000
117	D	153	GLY	0	-0.010	0.005	34.578	0.000	0.000	0.000	0.000	0.000	0.000
118	D	154	TYR	0	0.006	-0.011	30.254	-0.001	-0.001	0.000	0.000	0.000	0.000
119	D	155	PRO	0	0.035	0.022	34.593	0.001	0.001	0.000	0.000	0.000	0.000
120	D	156	ASN	0	-0.037	-0.026	36.648	0.004	0.004	0.000	0.000	0.000	0.000
121	D	157	SER	0	-0.026	-0.036	30.366	0.000	0.000	0.000	0.000	0.000	0.000
122	D	158	GLN	0	0.035	0.010	28.060	0.000	0.000	0.000	0.000	0.000	0.000
123	D	159	TYR	0	-0.006	-0.014	26.041	0.003	0.003	0.000	0.000	0.000	0.000
124	D	160	THR	0	-0.015	0.011	30.804	0.003	0.003	0.000	0.000	0.000	0.000
125	D	161	THR	0	0.070	0.023	34.111	0.002	0.002	0.000	0.000	0.000	0.000
126	D	162	ASP	-1	-0.775	-0.821	30.762	-0.023	-0.023	0.000	0.000	0.000	0.000
127	D	163	ALA	0	0.063	0.035	31.784	0.003	0.003	0.000	0.000	0.000	0.000
128	D	164	THR	0	-0.037	-0.024	33.264	0.003	0.003	0.000	0.000	0.000	0.000
129	D	165	LYS	1	0.967	0.990	35.798	0.014	0.014	0.000	0.000	0.000	0.000
130	D	166	ARG	1	0.862	0.890	29.217	0.024	0.024	0.000	0.000	0.000	0.000
131	D	167	LEU	0	-0.017	0.002	34.616	0.001	0.001	0.000	0.000	0.000	0.000
132	D	168	VAL	0	-0.036	-0.022	36.823	0.001	0.001	0.000	0.000	0.000	0.000
133	D	169	PHE	0	-0.032	-0.013	34.455	0.002	0.002	0.000	0.000	0.000	0.000
134	D	170	LEU	0	0.014	-0.004	32.642	0.001	0.001	0.000	0.000	0.000	0.000
135	D	171	LYS	1	0.855	0.911	37.081	0.019	0.019	0.000	0.000	0.000	0.000
136	D	172	ASP	-1	-0.748	-0.877	40.589	-0.005	-0.005	0.000	0.000	0.000	0.000
137	D	173	ARG	1	0.755	0.886	34.667	0.010	0.010	0.000	0.000	0.000	0.000
138	D	174	LEU	0	-0.039	-0.027	37.007	0.001	0.001	0.000	0.000	0.000	0.000
139	D	175	ALA	0	0.010	0.012	40.453	0.000	0.000	0.000	0.000	0.000	0.000
140	D	176	LYS	1	0.920	0.937	40.872	0.004	0.004	0.000	0.000	0.000	0.000
141	D	177	TYR	0	-0.064	-0.013	40.341	0.000	0.000	0.000	0.000	0.000	0.000
142	D	178	GLU	-1	-0.831	-0.910	42.452	-0.011	-0.011	0.000	0.000	0.000	0.000
143	D	179	TYR	0	-0.065	-0.056	45.714	0.000	0.000	0.000	0.000	0.000	0.000
144	D	180	SER	0	0.020	0.007	44.217	0.001	0.001	0.000	0.000	0.000	0.000
145	D	181	VAL	0	-0.008	0.002	44.913	0.001	0.001	0.000	0.000	0.000	0.000
146	D	182	ALA	0	-0.020	-0.015	47.568	0.000	0.000	0.000	0.000	0.000	0.000
147	D	183	GLU	-1	-0.824	-0.883	49.005	0.004	0.004	0.000	0.000	0.000	0.000
148	D	184	TYR	0	0.053	0.033	48.677	0.000	0.000	0.000	0.000	0.000	0.000
149	D	185	TYR	0	-0.043	-0.048	49.476	0.000	0.000	0.000	0.000	0.000	0.000
150	D	186	THR	0	-0.034	-0.047	53.148	0.000	0.000	0.000	0.000	0.000	0.000
151	D	187	GLU	-1	-0.966	-0.974	52.294	0.007	0.007	0.000	0.000	0.000	0.000
152	D	188	ARG	1	0.783	0.905	53.730	-0.003	-0.003	0.000	0.000	0.000	0.000
153	D	189	GLY	0	0.038	0.014	55.719	0.001	0.001	0.000	0.000	0.000	0.000
154	D	190	ALA	0	-0.079	-0.032	55.555	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	191	TRP	0	0.101	0.048	56.936	0.000	0.000	0.000	0.000	0.000	0.000
156	D	192	VAL	0	0.030	0.006	57.688	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	193	ALA	0	0.012	0.003	53.247	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	194	VAL	0	0.026	0.032	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	195	VAL	0	0.000	-0.002	54.031	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	196	ASN	0	-0.029	-0.021	53.603	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	197	ARG	1	0.947	0.979	45.336	0.008	0.008	0.000	0.000	0.000	0.000
162	D	198	VAL	0	-0.003	-0.004	50.721	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	199	GLU	-1	-0.938	-0.963	52.748	-0.013	-0.013	0.000	0.000	0.000	0.000
164	D	200	GLY	0	0.023	-0.005	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	201	MET	0	-0.060	-0.019	47.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	202	LEU	0	-0.013	-0.012	49.413	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	203	ARG	1	0.762	0.888	48.424	0.016	0.016	0.000	0.000	0.000	0.000
168	D	204	ASP	-1	-0.860	-0.912	45.613	-0.019	-0.019	0.000	0.000	0.000	0.000
169	D	205	TYR	0	-0.051	-0.036	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	206	PRO	0	0.056	0.050	47.040	0.002	0.002	0.000	0.000	0.000	0.000
171	D	207	ASP	-1	-0.894	-0.913	47.017	-0.015	-0.015	0.000	0.000	0.000	0.000
172	D	208	THR	0	-0.062	-0.033	44.581	0.000	0.000	0.000	0.000	0.000	0.000
173	D	209	GLN	0	-0.039	-0.038	46.737	0.000	0.000	0.000	0.000	0.000	0.000
174	D	210	ALA	0	0.040	0.016	45.710	0.001	0.001	0.000	0.000	0.000	0.000
175	D	211	THR	0	-0.015	-0.038	47.846	0.001	0.001	0.000	0.000	0.000	0.000
176	D	212	ARG	1	0.852	0.930	50.341	0.007	0.007	0.000	0.000	0.000	0.000
177	D	213	ASP	-1	-0.850	-0.910	50.122	0.000	0.000	0.000	0.000	0.000	0.000
178	D	214	ALA	0	0.021	0.008	50.992	0.001	0.001	0.000	0.000	0.000	0.000
179	D	215	LEU	0	-0.004	0.000	52.999	0.000	0.000	0.000	0.000	0.000	0.000
180	D	216	PRO	0	0.043	0.013	55.816	0.000	0.000	0.000	0.000	0.000	0.000
181	D	217	LEU	0	0.020	0.026	52.815	0.000	0.000	0.000	0.000	0.000	0.000
182	D	218	MET	0	-0.018	0.007	56.689	0.000	0.000	0.000	0.000	0.000	0.000
183	D	219	GLU	-1	-0.817	-0.906	58.238	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	220	ASN	0	0.028	0.008	59.689	0.000	0.000	0.000	0.000	0.000	0.000
185	D	221	ALA	0	0.036	0.016	58.597	0.000	0.000	0.000	0.000	0.000	0.000
186	D	222	TYR	0	-0.017	-0.040	59.861	0.000	0.000	0.000	0.000	0.000	0.000
187	D	223	ARG	1	0.816	0.886	63.628	0.002	0.002	0.000	0.000	0.000	0.000
188	D	224	GLN	0	-0.055	-0.012	62.642	0.000	0.000	0.000	0.000	0.000	0.000
189	D	225	MET	0	-0.081	-0.024	61.536	0.000	0.000	0.000	0.000	0.000	0.000
190	D	226	GLN	0	0.003	0.007	66.145	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	227	MET	0	0.000	0.016	64.267	0.000	0.000	0.000	0.000	0.000	0.000
192	D	228	ASN	0	0.058	0.009	67.165	0.000	0.000	0.000	0.000	0.000	0.000
193	D	229	ALA	0	0.016	0.012	68.867	0.000	0.000	0.000	0.000	0.000	0.000
194	D	230	GLN	0	0.015	0.015	62.508	0.000	0.000	0.000	0.000	0.000	0.000
195	D	231	ALA	0	0.033	0.008	64.160	0.000	0.000	0.000	0.000	0.000	0.000
196	D	232	GLU	-1	-0.851	-0.921	64.959	-0.003	-0.003	0.000	0.000	0.000	0.000
197	D	233	LYS	1	0.838	0.920	64.710	0.007	0.007	0.000	0.000	0.000	0.000
198	D	234	VAL	0	0.025	0.014	59.654	0.000	0.000	0.000	0.000	0.000	0.000
199	D	235	ALA	0	0.066	0.041	61.890	0.000	0.000	0.000	0.000	0.000	0.000
200	D	236	LYS	1	0.827	0.910	64.056	0.005	0.005	0.000	0.000	0.000	0.000
201	D	237	ILE	0	-0.052	-0.024	58.580	0.000	0.000	0.000	0.000	0.000	0.000
202	D	238	ILE	0	-0.024	-0.008	58.864	0.000	0.000	0.000	0.000	0.000	0.000
203	D	239	ALA	0	0.005	0.002	60.653	0.000	0.000	0.000	0.000	0.000	0.000
204	D	240	ALA	0	-0.064	-0.017	63.028	0.000	0.000	0.000	0.000	0.000	0.000
205	D	241	ASN	0	-0.019	-0.019	56.579	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	242	SER	0	0.026	0.025	56.047	0.000	0.000	0.000	0.000	0.000	0.000
207	D	243	SER	0	0.075	0.033	55.554	0.000	0.000	0.000	0.000	0.000	0.000
208	D	244	ASN	0	-0.040	-0.011	51.712	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:27:VAL)