FMO DATABASE

FMODB ID: 856RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2253634.567708
FMO2-HF: Nuclear repulsion	2169498.419471
FMO2-HF: Total energy	-84136.148237
FMO2-MP2: Total energy	-84381.182034

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.
-10.152	-2.285	8.203	-5.643	-10.427	-0.044

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 : -0.024 / q_NPA : -0.021

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	-0.859	-0.930	2.914	-5.673	-3.128	0.237	-1.375	-1.407	-0.008
4	D	30	ASN	0	-0.045	-0.028	5.348	0.365	0.365	0.000	0.000	0.000	0.000
5	D	31	PRO	0	0.029	0.018	6.456	-0.193	-0.193	0.000	0.000	0.000	0.000
6	D	32	PRO	0	0.045	0.008	7.365	0.006	0.006	0.000	0.000	0.000	0.000
7	D	33	ASN	0	0.008	-0.001	8.434	0.007	0.007	0.000	0.000	0.000	0.000
8	D	34	GLU	-1	-0.832	-0.903	7.964	-0.247	-0.247	0.000	0.000	0.000	0.000
9	D	35	ILE	0	0.009	0.027	2.756	-0.515	0.060	0.172	-0.123	-0.623	0.000
10	D	36	TYR	0	-0.037	-0.036	6.440	0.057	0.057	0.000	0.000	0.000	0.000
11	D	37	ALA	0	0.006	0.005	8.804	0.064	0.064	0.000	0.000	0.000	0.000
12	D	38	THR	0	-0.016	-0.029	6.114	0.104	0.104	0.000	0.000	0.000	0.000
13	D	39	ALA	0	-0.022	-0.014	6.902	0.072	0.072	0.000	0.000	0.000	0.000
14	D	40	GLN	0	-0.006	-0.020	8.500	0.106	0.106	0.000	0.000	0.000	0.000
15	D	41	GLN	0	-0.133	-0.052	11.137	0.053	0.053	0.000	0.000	0.000	0.000
16	D	42	LYS	1	0.940	0.971	7.487	-0.276	-0.276	0.000	0.000	0.000	0.000
17	D	43	LEU	0	-0.047	-0.025	11.415	0.023	0.023	0.000	0.000	0.000	0.000
18	D	44	GLN	0	-0.031	-0.012	13.328	0.030	0.030	0.000	0.000	0.000	0.000
19	D	45	ASP	-1	-0.904	-0.949	13.572	0.098	0.098	0.000	0.000	0.000	0.000
20	D	46	GLY	0	0.001	0.002	15.727	0.017	0.017	0.000	0.000	0.000	0.000
21	D	47	ASN	0	-0.029	-0.012	11.920	0.011	0.011	0.000	0.000	0.000	0.000
22	D	48	TRP	0	0.041	0.013	10.946	-0.004	-0.004	0.000	0.000	0.000	0.000
23	D	49	ARG	1	0.898	0.928	8.884	-0.022	-0.022	0.000	0.000	0.000	0.000
24	D	50	GLN	0	0.010	0.006	6.661	-0.039	-0.039	0.000	0.000	0.000	0.000
25	D	51	ALA	0	0.037	0.022	6.032	-0.099	-0.099	0.000	0.000	0.000	0.000
26	D	52	ILE	0	-0.023	-0.007	6.955	-0.179	-0.179	0.000	0.000	0.000	0.000
27	D	53	THR	0	0.005	0.014	2.690	-0.726	-0.050	0.448	-0.272	-0.851	0.000
28	D	54	GLN	0	-0.023	-0.019	2.235	-6.026	-3.387	4.690	-2.676	-4.653	-0.033
29	D	55	LEU	0	0.017	0.008	3.554	-0.208	-0.186	-0.001	0.136	-0.157	0.000
30	D	56	GLU	-1	-0.822	-0.893	4.810	-0.710	-0.710	0.000	0.000	0.000	0.000
31	D	57	ALA	0	0.001	0.007	2.379	-0.356	-0.227	2.309	-0.772	-1.667	-0.002
32	D	58	LEU	0	-0.036	-0.018	4.295	0.123	0.281	-0.001	-0.036	-0.122	0.000
33	D	59	ASP	-1	-0.821	-0.897	6.659	-0.418	-0.418	0.000	0.000	0.000	0.000
34	D	60	ASN	0	-0.060	-0.042	7.504	0.237	0.237	0.000	0.000	0.000	0.000
35	D	61	ARG	1	0.789	0.884	2.460	3.201	4.324	0.349	-0.525	-0.947	-0.001
36	D	62	TYR	0	-0.034	-0.024	7.428	0.184	0.184	0.000	0.000	0.000	0.000
37	D	63	PRO	0	0.025	0.013	11.414	0.062	0.062	0.000	0.000	0.000	0.000
38	D	64	PHE	0	-0.032	-0.010	13.460	0.048	0.048	0.000	0.000	0.000	0.000
39	D	65	GLY	0	0.018	0.021	14.511	0.032	0.032	0.000	0.000	0.000	0.000
40	D	66	PRO	0	-0.005	-0.010	15.593	0.011	0.011	0.000	0.000	0.000	0.000
41	D	67	TYR	0	0.004	0.007	12.679	0.020	0.020	0.000	0.000	0.000	0.000
42	D	68	SER	0	-0.006	-0.005	13.234	-0.012	-0.012	0.000	0.000	0.000	0.000
43	D	69	GLN	0	0.030	-0.004	13.896	-0.042	-0.042	0.000	0.000	0.000	0.000
44	D	70	GLN	0	-0.020	-0.017	14.972	0.028	0.028	0.000	0.000	0.000	0.000
45	D	71	VAL	0	0.018	0.014	9.062	0.010	0.010	0.000	0.000	0.000	0.000
46	D	72	GLN	0	-0.043	-0.035	11.984	0.041	0.041	0.000	0.000	0.000	0.000
47	D	73	LEU	0	-0.041	-0.015	14.006	0.029	0.029	0.000	0.000	0.000	0.000
48	D	74	ASP	-1	-0.793	-0.878	12.152	-0.282	-0.282	0.000	0.000	0.000	0.000
49	D	75	LEU	0	-0.026	-0.014	8.286	0.030	0.030	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.023	-0.003	12.149	0.042	0.042	0.000	0.000	0.000	0.000
51	D	77	TYR	0	-0.014	-0.009	15.729	0.040	0.040	0.000	0.000	0.000	0.000
52	D	78	ALA	0	0.030	0.006	11.638	0.033	0.033	0.000	0.000	0.000	0.000
53	D	79	TYR	0	-0.054	-0.079	9.564	0.047	0.047	0.000	0.000	0.000	0.000
54	D	80	TYR	0	-0.023	-0.006	14.083	0.037	0.037	0.000	0.000	0.000	0.000
55	D	81	LYS	1	0.893	0.957	16.514	0.076	0.076	0.000	0.000	0.000	0.000
56	D	82	ASN	0	-0.050	-0.035	13.154	0.043	0.043	0.000	0.000	0.000	0.000
57	D	83	ALA	0	0.014	0.016	15.647	0.017	0.017	0.000	0.000	0.000	0.000
58	D	84	ASP	-1	-0.773	-0.834	12.951	-0.095	-0.095	0.000	0.000	0.000	0.000
59	D	85	LEU	0	-0.004	-0.019	16.270	-0.032	-0.032	0.000	0.000	0.000	0.000
60	D	86	PRO	0	0.012	-0.010	18.475	-0.012	-0.012	0.000	0.000	0.000	0.000
61	D	87	LEU	0	0.008	0.012	12.311	-0.009	-0.009	0.000	0.000	0.000	0.000
62	D	88	ALA	0	0.033	0.020	15.849	-0.028	-0.028	0.000	0.000	0.000	0.000
63	D	89	GLN	0	-0.010	-0.009	17.218	-0.012	-0.012	0.000	0.000	0.000	0.000
64	D	90	ALA	0	0.008	0.007	16.970	-0.004	-0.004	0.000	0.000	0.000	0.000
65	D	91	ALA	0	-0.027	-0.006	14.773	-0.021	-0.021	0.000	0.000	0.000	0.000
66	D	92	ILE	0	0.033	0.008	16.675	-0.002	-0.002	0.000	0.000	0.000	0.000
67	D	93	ASP	-1	-0.782	-0.874	20.109	-0.138	-0.138	0.000	0.000	0.000	0.000
68	D	94	ARG	1	0.805	0.915	12.969	0.421	0.421	0.000	0.000	0.000	0.000
69	D	95	PHE	0	0.044	0.020	18.065	0.007	0.007	0.000	0.000	0.000	0.000
70	D	96	ILE	0	-0.002	-0.014	20.336	0.010	0.010	0.000	0.000	0.000	0.000
71	D	97	ARG	1	0.886	0.928	21.471	0.196	0.196	0.000	0.000	0.000	0.000
72	D	98	LEU	0	-0.002	0.016	19.241	0.005	0.005	0.000	0.000	0.000	0.000
73	D	99	ASN	0	-0.047	-0.025	22.030	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	100	PRO	0	0.053	0.036	24.112	0.002	0.002	0.000	0.000	0.000	0.000
75	D	101	THR	0	-0.029	-0.025	27.114	0.006	0.006	0.000	0.000	0.000	0.000
76	D	102	HIS	0	0.038	0.036	21.250	0.012	0.012	0.000	0.000	0.000	0.000
77	D	103	PRO	0	-0.005	-0.018	24.939	0.007	0.007	0.000	0.000	0.000	0.000
78	D	104	ASN	0	0.026	0.021	22.280	0.013	0.013	0.000	0.000	0.000	0.000
79	D	105	ILE	0	0.008	0.002	24.395	-0.005	-0.005	0.000	0.000	0.000	0.000
80	D	106	ASP	-1	-0.795	-0.866	26.190	-0.103	-0.103	0.000	0.000	0.000	0.000
81	D	107	TYR	0	0.038	0.009	19.572	-0.001	-0.001	0.000	0.000	0.000	0.000
82	D	108	VAL	0	0.006	0.010	20.949	0.001	0.001	0.000	0.000	0.000	0.000
83	D	109	MET	0	-0.031	-0.022	23.210	0.003	0.003	0.000	0.000	0.000	0.000
84	D	110	TYR	0	-0.062	-0.045	25.129	0.006	0.006	0.000	0.000	0.000	0.000
85	D	111	MET	0	0.019	0.015	19.184	0.012	0.012	0.000	0.000	0.000	0.000
86	D	112	ARG	1	0.776	0.900	23.100	0.125	0.125	0.000	0.000	0.000	0.000
87	D	113	GLY	0	0.051	0.023	24.478	0.006	0.006	0.000	0.000	0.000	0.000
88	D	114	LEU	0	-0.020	-0.016	24.237	0.008	0.008	0.000	0.000	0.000	0.000
89	D	115	THR	0	-0.019	-0.030	21.199	0.005	0.005	0.000	0.000	0.000	0.000
90	D	116	ASN	0	-0.044	-0.028	23.511	0.010	0.010	0.000	0.000	0.000	0.000
91	D	117	MET	0	-0.021	-0.012	26.738	0.006	0.006	0.000	0.000	0.000	0.000
92	D	118	ALA	0	-0.046	-0.018	23.938	0.007	0.007	0.000	0.000	0.000	0.000
93	D	119	LEU	0	-0.025	-0.007	23.461	0.005	0.005	0.000	0.000	0.000	0.000
94	D	120	ASP	-1	-0.797	-0.869	26.780	-0.030	-0.030	0.000	0.000	0.000	0.000
95	D	121	ASP	-1	-0.875	-0.904	29.351	-0.005	-0.005	0.000	0.000	0.000	0.000
96	D	122	SER	0	0.010	0.003	30.927	0.004	0.004	0.000	0.000	0.000	0.000
97	D	133	SER	0	0.026	-0.015	36.383	0.001	0.001	0.000	0.000	0.000	0.000
98	D	134	ASP	-1	-0.857	-0.913	38.058	-0.012	-0.012	0.000	0.000	0.000	0.000
99	D	135	ARG	1	0.826	0.897	31.712	0.011	0.011	0.000	0.000	0.000	0.000
100	D	136	ASP	-1	-0.748	-0.861	33.173	-0.040	-0.040	0.000	0.000	0.000	0.000
101	D	137	PRO	0	0.015	0.024	34.563	-0.002	-0.002	0.000	0.000	0.000	0.000
102	D	138	GLN	0	-0.079	-0.057	31.683	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	139	HIS	0	0.004	0.010	29.313	-0.009	-0.009	0.000	0.000	0.000	0.000
104	D	140	ALA	0	0.054	0.025	31.051	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	141	ARG	1	0.834	0.893	33.425	0.033	0.033	0.000	0.000	0.000	0.000
106	D	142	ALA	0	0.001	0.010	29.755	-0.002	-0.002	0.000	0.000	0.000	0.000
107	D	143	ALA	0	0.036	0.009	29.782	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	144	PHE	0	-0.007	0.002	30.734	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	145	SER	0	0.025	0.015	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	146	ASP	-1	-0.822	-0.899	28.321	-0.096	-0.096	0.000	0.000	0.000	0.000
111	D	147	PHE	0	0.036	0.001	28.719	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	148	SER	0	-0.030	-0.026	32.278	0.002	0.002	0.000	0.000	0.000	0.000
113	D	149	LYS	1	0.741	0.851	30.723	0.085	0.085	0.000	0.000	0.000	0.000
114	D	150	LEU	0	-0.026	0.001	29.447	0.000	0.000	0.000	0.000	0.000	0.000
115	D	151	VAL	0	0.015	-0.003	32.305	0.000	0.000	0.000	0.000	0.000	0.000
116	D	152	ARG	1	0.923	0.967	35.764	0.065	0.065	0.000	0.000	0.000	0.000
117	D	153	GLY	0	-0.009	0.010	34.422	0.001	0.001	0.000	0.000	0.000	0.000
118	D	154	TYR	0	0.016	-0.007	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	155	PRO	0	0.038	0.028	34.365	0.001	0.001	0.000	0.000	0.000	0.000
120	D	156	ASN	0	-0.019	-0.016	36.353	0.003	0.003	0.000	0.000	0.000	0.000
121	D	157	SER	0	-0.021	-0.029	30.121	0.000	0.000	0.000	0.000	0.000	0.000
122	D	158	GLN	0	0.030	0.011	27.527	0.000	0.000	0.000	0.000	0.000	0.000
123	D	159	TYR	0	-0.006	-0.011	25.708	0.002	0.002	0.000	0.000	0.000	0.000
124	D	160	THR	0	-0.046	-0.017	30.672	0.003	0.003	0.000	0.000	0.000	0.000
125	D	161	THR	0	0.049	0.018	34.072	0.002	0.002	0.000	0.000	0.000	0.000
126	D	162	ASP	-1	-0.771	-0.830	30.228	-0.049	-0.049	0.000	0.000	0.000	0.000
127	D	163	ALA	0	0.048	0.025	31.745	0.002	0.002	0.000	0.000	0.000	0.000
128	D	164	THR	0	-0.049	-0.031	33.172	0.003	0.003	0.000	0.000	0.000	0.000
129	D	165	LYS	1	0.942	0.969	35.504	0.032	0.032	0.000	0.000	0.000	0.000
130	D	166	ARG	1	0.860	0.901	29.457	0.052	0.052	0.000	0.000	0.000	0.000
131	D	167	LEU	0	-0.011	0.002	34.477	0.002	0.002	0.000	0.000	0.000	0.000
132	D	168	VAL	0	0.000	-0.001	36.733	0.002	0.002	0.000	0.000	0.000	0.000
133	D	169	PHE	0	-0.017	-0.006	34.267	0.002	0.002	0.000	0.000	0.000	0.000
134	D	170	LEU	0	0.004	-0.002	32.405	0.002	0.002	0.000	0.000	0.000	0.000
135	D	171	LYS	1	0.856	0.911	36.821	0.033	0.033	0.000	0.000	0.000	0.000
136	D	172	ASP	-1	-0.741	-0.874	40.365	-0.019	-0.019	0.000	0.000	0.000	0.000
137	D	173	ARG	1	0.674	0.809	34.282	0.031	0.031	0.000	0.000	0.000	0.000
138	D	174	LEU	0	-0.034	-0.021	36.933	0.001	0.001	0.000	0.000	0.000	0.000
139	D	175	ALA	0	0.014	0.015	40.317	0.001	0.001	0.000	0.000	0.000	0.000
140	D	176	LYS	1	0.895	0.913	40.349	0.020	0.020	0.000	0.000	0.000	0.000
141	D	177	TYR	0	-0.043	0.005	40.070	0.001	0.001	0.000	0.000	0.000	0.000
142	D	178	GLU	-1	-0.812	-0.900	42.202	-0.025	-0.025	0.000	0.000	0.000	0.000
143	D	179	TYR	0	-0.074	-0.059	45.274	0.001	0.001	0.000	0.000	0.000	0.000
144	D	180	SER	0	0.017	-0.002	43.363	0.001	0.001	0.000	0.000	0.000	0.000
145	D	181	VAL	0	-0.006	0.001	44.371	0.001	0.001	0.000	0.000	0.000	0.000
146	D	182	ALA	0	-0.011	-0.011	47.096	0.001	0.001	0.000	0.000	0.000	0.000
147	D	183	GLU	-1	-0.843	-0.892	48.836	-0.007	-0.007	0.000	0.000	0.000	0.000
148	D	184	TYR	0	0.056	0.033	48.533	0.001	0.001	0.000	0.000	0.000	0.000
149	D	185	TYR	0	-0.045	-0.043	49.319	0.000	0.000	0.000	0.000	0.000	0.000
150	D	186	THR	0	-0.046	-0.043	52.898	0.000	0.000	0.000	0.000	0.000	0.000
151	D	187	GLU	-1	-0.939	-0.967	51.489	-0.003	-0.003	0.000	0.000	0.000	0.000
152	D	188	ARG	1	0.816	0.916	53.499	0.006	0.006	0.000	0.000	0.000	0.000
153	D	189	GLY	0	0.051	0.027	55.525	0.001	0.001	0.000	0.000	0.000	0.000
154	D	190	ALA	0	-0.049	-0.011	55.021	0.000	0.000	0.000	0.000	0.000	0.000
155	D	191	TRP	0	0.047	0.003	56.364	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	192	VAL	0	0.051	0.013	57.367	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	193	ALA	0	-0.002	0.009	52.680	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	194	VAL	0	-0.002	0.015	52.982	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	195	VAL	0	-0.015	-0.014	53.905	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	196	ASN	0	-0.039	-0.023	53.325	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	197	ARG	1	0.936	0.972	44.995	0.020	0.020	0.000	0.000	0.000	0.000
162	D	198	VAL	0	0.003	0.001	50.392	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	199	GLU	-1	-0.873	-0.927	52.695	-0.024	-0.024	0.000	0.000	0.000	0.000
164	D	200	GLY	0	0.042	0.014	49.731	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	201	MET	0	-0.070	-0.029	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	202	LEU	0	-0.005	-0.013	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	203	ARG	1	0.704	0.843	48.313	0.026	0.026	0.000	0.000	0.000	0.000
168	D	204	ASP	-1	-0.842	-0.895	45.604	-0.032	-0.032	0.000	0.000	0.000	0.000
169	D	205	TYR	0	-0.041	-0.026	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	206	PRO	0	0.023	0.032	46.878	0.001	0.001	0.000	0.000	0.000	0.000
171	D	207	ASP	-1	-0.870	-0.906	46.380	-0.028	-0.028	0.000	0.000	0.000	0.000
172	D	208	THR	0	-0.088	-0.043	44.386	0.001	0.001	0.000	0.000	0.000	0.000
173	D	209	GLN	0	-0.014	0.010	46.282	0.001	0.001	0.000	0.000	0.000	0.000
174	D	210	ALA	0	0.050	0.017	45.805	0.001	0.001	0.000	0.000	0.000	0.000
175	D	211	THR	0	-0.011	-0.030	47.802	0.001	0.001	0.000	0.000	0.000	0.000
176	D	212	ARG	1	0.854	0.939	50.196	0.018	0.018	0.000	0.000	0.000	0.000
177	D	213	ASP	-1	-0.837	-0.910	49.788	-0.011	-0.011	0.000	0.000	0.000	0.000
178	D	214	ALA	0	0.027	0.009	50.764	0.001	0.001	0.000	0.000	0.000	0.000
179	D	215	LEU	0	-0.011	0.002	52.739	0.000	0.000	0.000	0.000	0.000	0.000
180	D	216	PRO	0	0.043	0.008	55.687	0.000	0.000	0.000	0.000	0.000	0.000
181	D	217	LEU	0	0.007	0.025	52.416	0.001	0.001	0.000	0.000	0.000	0.000
182	D	218	MET	0	-0.021	0.002	56.251	0.000	0.000	0.000	0.000	0.000	0.000
183	D	219	GLU	-1	-0.809	-0.906	57.856	-0.009	-0.009	0.000	0.000	0.000	0.000
184	D	220	ASN	0	0.034	0.015	59.480	0.001	0.001	0.000	0.000	0.000	0.000
185	D	221	ALA	0	0.024	0.019	58.433	0.000	0.000	0.000	0.000	0.000	0.000
186	D	222	TYR	0	0.020	-0.021	59.500	0.000	0.000	0.000	0.000	0.000	0.000
187	D	223	ARG	1	0.775	0.863	63.231	0.009	0.009	0.000	0.000	0.000	0.000
188	D	224	GLN	0	-0.032	-0.007	62.651	0.001	0.001	0.000	0.000	0.000	0.000
189	D	225	MET	0	-0.085	-0.033	60.895	0.000	0.000	0.000	0.000	0.000	0.000
190	D	226	GLN	0	0.011	0.011	65.608	0.000	0.000	0.000	0.000	0.000	0.000
191	D	227	MET	0	0.015	0.032	64.012	0.000	0.000	0.000	0.000	0.000	0.000
192	D	228	ASN	0	0.027	-0.009	67.008	0.000	0.000	0.000	0.000	0.000	0.000
193	D	229	ALA	0	0.010	0.006	68.554	0.000	0.000	0.000	0.000	0.000	0.000
194	D	230	GLN	0	-0.009	0.008	61.958	0.000	0.000	0.000	0.000	0.000	0.000
195	D	231	ALA	0	0.038	0.009	63.784	0.000	0.000	0.000	0.000	0.000	0.000
196	D	232	GLU	-1	-0.826	-0.906	64.558	-0.009	-0.009	0.000	0.000	0.000	0.000
197	D	233	LYS	1	0.834	0.919	64.258	0.014	0.014	0.000	0.000	0.000	0.000
198	D	234	VAL	0	0.017	0.008	59.332	0.000	0.000	0.000	0.000	0.000	0.000
199	D	235	ALA	0	0.052	0.036	61.677	0.000	0.000	0.000	0.000	0.000	0.000
200	D	236	LYS	1	0.825	0.903	63.991	0.010	0.010	0.000	0.000	0.000	0.000
201	D	237	ILE	0	-0.024	-0.009	58.329	0.000	0.000	0.000	0.000	0.000	0.000
202	D	238	ILE	0	-0.017	-0.005	58.625	0.000	0.000	0.000	0.000	0.000	0.000
203	D	239	ALA	0	-0.019	-0.011	60.425	0.000	0.000	0.000	0.000	0.000	0.000
204	D	240	ALA	0	-0.038	0.001	62.275	0.000	0.000	0.000	0.000	0.000	0.000
205	D	241	ASN	0	-0.046	-0.041	56.062	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	242	SER	0	0.023	0.028	55.595	0.001	0.001	0.000	0.000	0.000	0.000
207	D	243	SER	0	0.046	0.015	54.876	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	244	ASN	0	-0.032	-0.035	50.536	-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)