FMO DATABASE

FMODB ID: 173MZ

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	OptH
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	-2247986.965832
FMO2-HF: Nuclear repulsion	2163853.14682
FMO2-HF: Total energy	-84133.819012
FMO2-MP2: Total energy	-84379.065406

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.
-10.743	-4.106	11.418	-6.538	-11.518	-0.048

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 : -0.032 / q_NPA : -0.037

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	-0.922	-0.964	2.479	-7.115	-4.596	1.291	-1.631	-2.180	-0.018
4	D	30	ASN	0	-0.035	-0.011	4.776	0.371	0.484	-0.001	-0.006	-0.106	0.000
5	D	31	PRO	0	0.031	0.017	6.185	-0.201	-0.201	0.000	0.000	0.000	0.000
6	D	32	PRO	0	0.082	0.016	7.373	0.006	0.006	0.000	0.000	0.000	0.000
7	D	33	ASN	0	-0.010	-0.016	8.432	0.049	0.049	0.000	0.000	0.000	0.000
8	D	34	GLU	-1	-0.830	-0.918	7.881	-0.486	-0.486	0.000	0.000	0.000	0.000
9	D	35	ILE	0	-0.007	0.017	3.304	-0.240	0.136	0.029	-0.063	-0.342	0.000
10	D	36	TYR	0	0.005	0.008	6.775	0.117	0.117	0.000	0.000	0.000	0.000
11	D	37	ALA	0	0.042	0.015	9.262	0.085	0.085	0.000	0.000	0.000	0.000
12	D	38	THR	0	-0.024	-0.027	6.226	0.118	0.118	0.000	0.000	0.000	0.000
13	D	39	ALA	0	-0.040	-0.029	7.169	0.116	0.116	0.000	0.000	0.000	0.000
14	D	40	GLN	0	-0.027	-0.023	8.801	0.087	0.087	0.000	0.000	0.000	0.000
15	D	41	GLN	0	-0.114	-0.051	11.319	0.054	0.054	0.000	0.000	0.000	0.000
16	D	42	LYS	1	0.955	0.985	8.115	-0.523	-0.523	0.000	0.000	0.000	0.000
17	D	43	LEU	0	-0.014	-0.012	11.803	0.037	0.037	0.000	0.000	0.000	0.000
18	D	44	GLN	0	0.006	0.002	13.923	0.023	0.023	0.000	0.000	0.000	0.000
19	D	45	ASP	-1	-0.894	-0.931	14.311	0.157	0.157	0.000	0.000	0.000	0.000
20	D	46	GLY	0	-0.029	-0.006	15.792	0.015	0.015	0.000	0.000	0.000	0.000
21	D	47	ASN	0	-0.040	-0.028	12.410	0.047	0.047	0.000	0.000	0.000	0.000
22	D	48	TRP	0	0.067	0.029	11.720	0.007	0.007	0.000	0.000	0.000	0.000
23	D	49	ARG	1	0.913	0.957	8.676	-0.320	-0.320	0.000	0.000	0.000	0.000
24	D	50	GLN	0	-0.044	-0.024	7.253	0.244	0.244	0.000	0.000	0.000	0.000
25	D	51	ALA	0	0.033	0.018	6.462	-0.033	-0.033	0.000	0.000	0.000	0.000
26	D	52	ILE	0	-0.001	-0.003	7.063	-0.176	-0.176	0.000	0.000	0.000	0.000
27	D	53	THR	0	0.016	0.020	3.004	-0.604	-0.086	0.115	-0.133	-0.501	0.000
28	D	54	GLN	0	0.016	0.009	2.446	-6.055	-2.980	2.766	-2.189	-3.652	-0.027
29	D	55	LEU	0	0.017	0.004	3.948	-0.583	-0.414	0.000	-0.009	-0.161	0.000
30	D	56	GLU	-1	-0.859	-0.948	5.320	-0.443	-0.443	0.000	0.000	0.000	0.000
31	D	57	ALA	0	-0.063	-0.015	2.106	0.085	-0.780	4.055	-1.248	-1.942	0.002
32	D	58	LEU	0	-0.012	-0.017	4.101	0.038	0.277	0.002	-0.087	-0.153	0.000
33	D	59	ASP	-1	-0.921	-0.962	6.342	-0.358	-0.358	0.000	0.000	0.000	0.000
34	D	60	ASN	0	-0.036	-0.016	6.864	0.192	0.192	0.000	0.000	0.000	0.000
35	D	61	ARG	1	0.812	0.912	2.250	3.619	4.112	3.161	-1.172	-2.481	-0.005
36	D	62	TYR	0	-0.065	-0.036	7.706	0.173	0.173	0.000	0.000	0.000	0.000
37	D	63	PRO	0	0.049	0.035	10.861	0.035	0.035	0.000	0.000	0.000	0.000
38	D	64	PHE	0	-0.057	-0.025	13.406	0.049	0.049	0.000	0.000	0.000	0.000
39	D	65	GLY	0	0.019	0.011	14.654	0.016	0.016	0.000	0.000	0.000	0.000
40	D	66	PRO	0	-0.004	-0.003	15.682	0.023	0.023	0.000	0.000	0.000	0.000
41	D	67	TYR	0	0.007	0.002	13.240	0.019	0.019	0.000	0.000	0.000	0.000
42	D	68	SER	0	0.016	0.003	13.348	-0.025	-0.025	0.000	0.000	0.000	0.000
43	D	69	GLN	0	0.061	0.022	14.008	-0.033	-0.033	0.000	0.000	0.000	0.000
44	D	70	GLN	0	-0.022	-0.015	15.614	0.015	0.015	0.000	0.000	0.000	0.000
45	D	71	VAL	0	0.032	0.032	9.598	0.012	0.012	0.000	0.000	0.000	0.000
46	D	72	GLN	0	0.020	0.008	12.682	0.054	0.054	0.000	0.000	0.000	0.000
47	D	73	LEU	0	-0.035	-0.015	14.213	0.032	0.032	0.000	0.000	0.000	0.000
48	D	74	ASP	-1	-0.853	-0.922	12.592	-0.214	-0.214	0.000	0.000	0.000	0.000
49	D	75	LEU	0	-0.018	-0.012	8.279	0.043	0.043	0.000	0.000	0.000	0.000
50	D	76	ILE	0	-0.010	0.006	12.155	0.051	0.051	0.000	0.000	0.000	0.000
51	D	77	TYR	0	-0.039	-0.018	15.682	0.043	0.043	0.000	0.000	0.000	0.000
52	D	78	ALA	0	0.000	-0.011	11.853	0.035	0.035	0.000	0.000	0.000	0.000
53	D	79	TYR	0	-0.026	-0.025	10.409	0.035	0.035	0.000	0.000	0.000	0.000
54	D	80	TYR	0	-0.022	-0.015	14.591	0.032	0.032	0.000	0.000	0.000	0.000
55	D	81	LYS	1	0.883	0.953	16.799	0.002	0.002	0.000	0.000	0.000	0.000
56	D	82	ASN	0	-0.046	-0.031	13.398	0.056	0.056	0.000	0.000	0.000	0.000
57	D	83	ALA	0	-0.003	0.009	15.967	0.020	0.020	0.000	0.000	0.000	0.000
58	D	84	ASP	-1	-0.822	-0.888	13.710	0.108	0.108	0.000	0.000	0.000	0.000
59	D	85	LEU	0	0.031	-0.006	16.737	-0.028	-0.028	0.000	0.000	0.000	0.000
60	D	86	PRO	0	-0.027	-0.023	19.046	-0.019	-0.019	0.000	0.000	0.000	0.000
61	D	87	LEU	0	0.016	0.011	13.156	-0.013	-0.013	0.000	0.000	0.000	0.000
62	D	88	ALA	0	0.055	0.036	15.866	-0.031	-0.031	0.000	0.000	0.000	0.000
63	D	89	GLN	0	0.004	-0.005	17.404	-0.021	-0.021	0.000	0.000	0.000	0.000
64	D	90	ALA	0	-0.001	0.009	17.624	-0.010	-0.010	0.000	0.000	0.000	0.000
65	D	91	ALA	0	-0.028	-0.001	15.191	-0.023	-0.023	0.000	0.000	0.000	0.000
66	D	92	ILE	0	0.020	-0.004	17.021	-0.012	-0.012	0.000	0.000	0.000	0.000
67	D	93	ASP	-1	-0.883	-0.947	20.211	-0.097	-0.097	0.000	0.000	0.000	0.000
68	D	94	ARG	1	0.916	0.949	14.398	0.252	0.252	0.000	0.000	0.000	0.000
69	D	95	PHE	0	0.044	0.023	17.976	0.000	0.000	0.000	0.000	0.000	0.000
70	D	96	ILE	0	-0.019	-0.013	20.316	0.004	0.004	0.000	0.000	0.000	0.000
71	D	97	ARG	1	0.889	0.944	20.963	0.152	0.152	0.000	0.000	0.000	0.000
72	D	98	LEU	0	-0.026	-0.008	19.621	0.004	0.004	0.000	0.000	0.000	0.000
73	D	99	ASN	0	-0.093	-0.049	21.405	-0.015	-0.015	0.000	0.000	0.000	0.000
74	D	100	PRO	0	0.073	0.034	24.471	0.004	0.004	0.000	0.000	0.000	0.000
75	D	101	THR	0	-0.037	-0.019	27.572	0.005	0.005	0.000	0.000	0.000	0.000
76	D	102	HIS	0	0.012	0.016	21.768	0.010	0.010	0.000	0.000	0.000	0.000
77	D	103	PRO	0	0.029	-0.003	25.049	0.007	0.007	0.000	0.000	0.000	0.000
78	D	104	ASN	0	0.005	0.016	22.561	0.017	0.017	0.000	0.000	0.000	0.000
79	D	105	ILE	0	0.040	0.018	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
80	D	106	ASP	-1	-0.772	-0.851	26.101	-0.079	-0.079	0.000	0.000	0.000	0.000
81	D	107	TYR	0	0.022	-0.013	19.769	0.004	0.004	0.000	0.000	0.000	0.000
82	D	108	VAL	0	0.003	0.003	20.903	0.007	0.007	0.000	0.000	0.000	0.000
83	D	109	MET	0	-0.051	-0.025	23.127	0.004	0.004	0.000	0.000	0.000	0.000
84	D	110	TYR	0	-0.044	-0.040	25.528	0.009	0.009	0.000	0.000	0.000	0.000
85	D	111	MET	0	-0.014	-0.002	19.739	0.012	0.012	0.000	0.000	0.000	0.000
86	D	112	ARG	1	0.933	0.986	23.492	0.076	0.076	0.000	0.000	0.000	0.000
87	D	113	GLY	0	0.034	0.013	24.697	0.007	0.007	0.000	0.000	0.000	0.000
88	D	114	LEU	0	-0.048	-0.036	24.320	0.008	0.008	0.000	0.000	0.000	0.000
89	D	115	THR	0	0.012	0.001	21.084	0.012	0.012	0.000	0.000	0.000	0.000
90	D	116	ASN	0	-0.041	-0.010	23.816	0.010	0.010	0.000	0.000	0.000	0.000
91	D	117	MET	0	-0.037	-0.027	27.104	0.005	0.005	0.000	0.000	0.000	0.000
92	D	118	ALA	0	-0.046	-0.021	24.416	0.006	0.006	0.000	0.000	0.000	0.000
93	D	119	LEU	0	-0.035	-0.016	24.070	0.007	0.007	0.000	0.000	0.000	0.000
94	D	120	ASP	-1	-0.884	-0.920	27.283	0.007	0.007	0.000	0.000	0.000	0.000
95	D	121	ASP	-1	-0.876	-0.908	29.704	0.039	0.039	0.000	0.000	0.000	0.000
96	D	122	SER	0	-0.044	-0.037	31.266	0.001	0.001	0.000	0.000	0.000	0.000
97	D	133	SER	0	0.022	-0.024	36.955	0.000	0.000	0.000	0.000	0.000	0.000
98	D	134	ASP	-1	-0.895	-0.952	38.734	0.014	0.014	0.000	0.000	0.000	0.000
99	D	135	ARG	1	0.841	0.929	32.555	-0.029	-0.029	0.000	0.000	0.000	0.000
100	D	136	ASP	-1	-0.799	-0.923	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
101	D	137	PRO	0	-0.021	-0.001	34.613	0.000	0.000	0.000	0.000	0.000	0.000
102	D	138	GLN	0	-0.088	-0.045	31.603	-0.008	-0.008	0.000	0.000	0.000	0.000
103	D	139	HIS	0	0.073	0.038	28.215	-0.008	-0.008	0.000	0.000	0.000	0.000
104	D	140	ALA	0	0.051	0.033	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
105	D	141	ARG	1	0.990	0.991	33.590	0.007	0.007	0.000	0.000	0.000	0.000
106	D	142	ALA	0	-0.010	0.000	30.038	-0.003	-0.003	0.000	0.000	0.000	0.000
107	D	143	ALA	0	0.060	0.034	30.164	-0.005	-0.005	0.000	0.000	0.000	0.000
108	D	144	PHE	0	0.015	0.000	31.111	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	145	SER	0	-0.042	-0.016	32.887	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	146	ASP	-1	-0.842	-0.938	28.595	-0.052	-0.052	0.000	0.000	0.000	0.000
111	D	147	PHE	0	0.043	0.015	28.983	-0.004	-0.004	0.000	0.000	0.000	0.000
112	D	148	SER	0	-0.031	-0.021	32.555	0.000	0.000	0.000	0.000	0.000	0.000
113	D	149	LYS	1	0.852	0.918	30.929	0.053	0.053	0.000	0.000	0.000	0.000
114	D	150	LEU	0	-0.026	0.006	29.598	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	151	VAL	0	-0.005	-0.009	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	152	ARG	1	0.895	0.952	35.826	0.043	0.043	0.000	0.000	0.000	0.000
117	D	153	GLY	0	-0.017	0.001	34.562	0.000	0.000	0.000	0.000	0.000	0.000
118	D	154	TYR	0	-0.002	-0.013	30.638	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	155	PRO	0	0.036	0.021	34.597	0.001	0.001	0.000	0.000	0.000	0.000
120	D	156	ASN	0	-0.035	-0.021	36.748	0.005	0.005	0.000	0.000	0.000	0.000
121	D	157	SER	0	-0.029	-0.039	30.432	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	158	GLN	0	0.027	0.003	28.594	0.001	0.001	0.000	0.000	0.000	0.000
123	D	159	TYR	0	0.011	0.006	25.780	0.006	0.006	0.000	0.000	0.000	0.000
124	D	160	THR	0	-0.010	0.010	30.842	0.004	0.004	0.000	0.000	0.000	0.000
125	D	161	THR	0	0.084	0.027	34.146	0.002	0.002	0.000	0.000	0.000	0.000
126	D	162	ASP	-1	-0.792	-0.838	31.168	-0.014	-0.014	0.000	0.000	0.000	0.000
127	D	163	ALA	0	0.051	0.025	31.873	0.003	0.003	0.000	0.000	0.000	0.000
128	D	164	THR	0	-0.050	-0.043	33.325	0.003	0.003	0.000	0.000	0.000	0.000
129	D	165	LYS	1	0.971	0.988	35.893	0.008	0.008	0.000	0.000	0.000	0.000
130	D	166	ARG	1	0.886	0.935	29.074	0.016	0.016	0.000	0.000	0.000	0.000
131	D	167	LEU	0	-0.015	0.002	34.703	0.002	0.002	0.000	0.000	0.000	0.000
132	D	168	VAL	0	-0.037	-0.019	36.898	0.002	0.002	0.000	0.000	0.000	0.000
133	D	169	PHE	0	-0.041	-0.016	34.369	0.002	0.002	0.000	0.000	0.000	0.000
134	D	170	LEU	0	0.027	-0.003	32.714	0.002	0.002	0.000	0.000	0.000	0.000
135	D	171	LYS	1	0.858	0.922	37.176	0.014	0.014	0.000	0.000	0.000	0.000
136	D	172	ASP	-1	-0.789	-0.910	40.676	0.003	0.003	0.000	0.000	0.000	0.000
137	D	173	ARG	1	0.794	0.919	34.991	-0.003	-0.003	0.000	0.000	0.000	0.000
138	D	174	LEU	0	-0.056	-0.034	37.160	0.001	0.001	0.000	0.000	0.000	0.000
139	D	175	ALA	0	0.024	0.022	40.551	0.000	0.000	0.000	0.000	0.000	0.000
140	D	176	LYS	1	0.958	0.971	40.300	-0.008	-0.008	0.000	0.000	0.000	0.000
141	D	177	TYR	0	-0.045	-0.005	40.294	0.001	0.001	0.000	0.000	0.000	0.000
142	D	178	GLU	-1	-0.878	-0.925	42.567	-0.002	-0.002	0.000	0.000	0.000	0.000
143	D	179	TYR	0	-0.002	-0.015	45.821	0.001	0.001	0.000	0.000	0.000	0.000
144	D	180	SER	0	0.024	-0.003	44.449	0.001	0.001	0.000	0.000	0.000	0.000
145	D	181	VAL	0	-0.007	0.005	45.163	0.000	0.000	0.000	0.000	0.000	0.000
146	D	182	ALA	0	-0.026	-0.023	47.688	0.000	0.000	0.000	0.000	0.000	0.000
147	D	183	GLU	-1	-0.899	-0.912	49.121	0.013	0.013	0.000	0.000	0.000	0.000
148	D	184	TYR	0	0.059	0.039	48.836	0.000	0.000	0.000	0.000	0.000	0.000
149	D	185	TYR	0	-0.057	-0.058	49.516	0.000	0.000	0.000	0.000	0.000	0.000
150	D	186	THR	0	-0.039	-0.072	53.271	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	187	GLU	-1	-0.968	-0.974	52.158	0.014	0.014	0.000	0.000	0.000	0.000
152	D	188	ARG	1	0.784	0.906	53.908	-0.010	-0.010	0.000	0.000	0.000	0.000
153	D	189	GLY	0	0.035	0.016	55.852	0.000	0.000	0.000	0.000	0.000	0.000
154	D	190	ALA	0	-0.078	-0.034	55.676	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	191	TRP	0	0.121	0.058	57.053	0.000	0.000	0.000	0.000	0.000	0.000
156	D	192	VAL	0	0.031	0.007	57.654	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	193	ALA	0	-0.001	0.003	53.336	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	194	VAL	0	0.034	0.036	53.389	-0.001	-0.001	0.000	0.000	0.000	0.000
159	D	195	VAL	0	0.031	0.012	54.133	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	196	ASN	0	-0.026	-0.029	53.679	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	197	ARG	1	0.924	0.976	45.993	0.000	0.000	0.000	0.000	0.000	0.000
162	D	198	VAL	0	0.007	-0.004	50.814	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	199	GLU	-1	-0.960	-0.972	52.839	-0.007	-0.007	0.000	0.000	0.000	0.000
164	D	200	GLY	0	-0.023	-0.023	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	201	MET	0	-0.030	-0.002	47.727	-0.001	-0.001	0.000	0.000	0.000	0.000
166	D	202	LEU	0	-0.005	-0.008	49.501	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	203	ARG	1	0.882	0.959	49.610	0.010	0.010	0.000	0.000	0.000	0.000
168	D	204	ASP	-1	-0.926	-0.961	45.597	-0.014	-0.014	0.000	0.000	0.000	0.000
169	D	205	TYR	0	-0.057	-0.044	42.190	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	206	PRO	0	0.059	0.096	47.121	0.002	0.002	0.000	0.000	0.000	0.000
171	D	207	ASP	-1	-0.892	-0.929	47.260	-0.010	-0.010	0.000	0.000	0.000	0.000
172	D	208	THR	0	-0.046	-0.027	44.650	0.001	0.001	0.000	0.000	0.000	0.000
173	D	209	GLN	0	0.042	0.065	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	210	ALA	0	0.028	0.010	45.844	0.001	0.001	0.000	0.000	0.000	0.000
175	D	211	THR	0	-0.091	-0.114	47.960	0.000	0.000	0.000	0.000	0.000	0.000
176	D	212	ARG	1	0.860	0.938	50.445	0.002	0.002	0.000	0.000	0.000	0.000
177	D	213	ASP	-1	-0.860	-0.923	50.136	0.006	0.006	0.000	0.000	0.000	0.000
178	D	214	ALA	0	0.005	-0.005	51.114	0.001	0.001	0.000	0.000	0.000	0.000
179	D	215	LEU	0	-0.010	-0.002	53.114	0.000	0.000	0.000	0.000	0.000	0.000
180	D	216	PRO	0	0.055	0.019	55.875	0.000	0.000	0.000	0.000	0.000	0.000
181	D	217	LEU	0	0.020	0.031	53.399	0.000	0.000	0.000	0.000	0.000	0.000
182	D	218	MET	0	-0.019	0.020	56.725	0.000	0.000	0.000	0.000	0.000	0.000
183	D	219	GLU	-1	-0.891	-0.963	58.347	0.002	0.002	0.000	0.000	0.000	0.000
184	D	220	ASN	0	0.024	0.004	60.129	0.000	0.000	0.000	0.000	0.000	0.000
185	D	221	ALA	0	0.047	0.018	58.704	0.000	0.000	0.000	0.000	0.000	0.000
186	D	222	TYR	0	-0.013	-0.034	60.238	0.000	0.000	0.000	0.000	0.000	0.000
187	D	223	ARG	1	0.886	0.936	63.735	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	224	GLN	0	-0.055	-0.010	62.573	0.000	0.000	0.000	0.000	0.000	0.000
189	D	225	MET	0	-0.075	-0.023	61.574	0.000	0.000	0.000	0.000	0.000	0.000
190	D	226	GLN	0	0.010	0.013	66.255	-0.001	-0.001	0.000	0.000	0.000	0.000
191	D	227	MET	0	-0.008	0.012	64.016	0.000	0.000	0.000	0.000	0.000	0.000
192	D	228	ASN	0	0.041	0.000	67.266	0.000	0.000	0.000	0.000	0.000	0.000
193	D	229	ALA	0	0.006	0.011	68.969	0.000	0.000	0.000	0.000	0.000	0.000
194	D	230	GLN	0	-0.021	-0.012	63.028	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	231	ALA	0	0.030	0.002	64.265	0.000	0.000	0.000	0.000	0.000	0.000
196	D	232	GLU	-1	-0.918	-0.953	65.063	0.000	0.000	0.000	0.000	0.000	0.000
197	D	233	LYS	1	0.874	0.935	64.551	0.003	0.003	0.000	0.000	0.000	0.000
198	D	234	VAL	0	0.009	0.013	59.796	0.000	0.000	0.000	0.000	0.000	0.000
199	D	235	ALA	0	0.078	0.043	61.992	0.000	0.000	0.000	0.000	0.000	0.000
200	D	236	LYS	1	0.915	0.960	64.163	0.002	0.002	0.000	0.000	0.000	0.000
201	D	237	ILE	0	-0.055	-0.026	58.721	0.000	0.000	0.000	0.000	0.000	0.000
202	D	238	ILE	0	-0.021	-0.003	59.141	0.000	0.000	0.000	0.000	0.000	0.000
203	D	239	ALA	0	0.003	0.000	60.759	0.000	0.000	0.000	0.000	0.000	0.000
204	D	240	ALA	0	-0.070	-0.021	63.079	0.000	0.000	0.000	0.000	0.000	0.000
205	D	241	ASN	0	-0.049	-0.037	56.498	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	242	SER	0	0.025	0.020	56.298	0.000	0.000	0.000	0.000	0.000	0.000
207	D	243	SER	0	0.076	0.031	55.581	0.000	0.000	0.000	0.000	0.000	0.000
208	D	244	ASN	0	-0.083	-0.081	51.157	-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)