FMO DATABASE

FMODB ID: 16LNZ

Calculation Name: 3ME0-B-Xray540

Preferred Name: Chaperone protein PapD

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ME0

Chain ID: B

ChEMBL ID: CHEMBL3309037

UniProt ID: P15319

Base Structure: X-ray

Registration Date: 2025-07-09

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	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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-958509.465242
FMO2-HF: Nuclear repulsion	909566.640391
FMO2-HF: Total energy	-48942.824851
FMO2-MP2: Total energy	-49083.915961

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:189:HIS)

Summations of interaction energy for fragment #1(B:189:HIS)

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.
-1.776	2.491	1.202	-2.709	-2.759	-0.01

Interaction energy analysis for fragmet #1(B:189:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.210 / 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].
4	B	190	HIS	0	-0.073	0.055	4.519	-0.164	0.070	-0.001	-0.081	-0.152	0.000
5	B	191	HIS	0	0.042	-0.103	3.703	-1.738	0.351	0.016	-1.210	-0.895	0.000
6	B	191	HIS	0	-0.142	0.058	4.826	0.237	0.398	-0.001	-0.037	-0.122	0.000
7	B	192	HIS	0	0.005	-0.098	3.020	0.237	0.688	0.057	-0.162	-0.347	0.000
8	B	192	HIS	0	-0.023	0.097	2.826	-0.589	0.672	1.131	-1.200	-1.192	-0.010
9	B	193	HIS	0	0.099	-0.063	4.276	-0.012	0.059	0.000	-0.019	-0.051	0.000
10	B	193	HIS	0	-0.069	0.094	5.357	0.285	0.285	0.000	0.000	0.000	0.000
11	B	194	HIS	0	0.055	-0.146	7.103	-0.113	-0.113	0.000	0.000	0.000	0.000
12	B	194	HIS	0	-0.049	0.118	9.586	0.070	0.070	0.000	0.000	0.000	0.000
13	B	195	GLY	0	-0.007	-0.077	8.661	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	196	GLY	0	0.019	-0.004	10.885	0.044	0.044	0.000	0.000	0.000	0.000
15	B	197	CYS	0	0.054	-0.053	12.411	-0.049	-0.049	0.000	0.000	0.000	0.000
16	B	197	CYS	0	-0.198	0.262	15.492	0.000	0.000	0.000	0.000	0.000	0.000
17	B	198	ARG	0	0.048	-0.111	14.476	0.033	0.033	0.000	0.000	0.000	0.000
18	B	198	ARG	1	0.892	1.077	9.609	-0.222	-0.222	0.000	0.000	0.000	0.000
19	B	199	PRO	0	0.032	-0.090	15.569	-0.028	-0.028	0.000	0.000	0.000	0.000
20	B	200	SER	0	-0.040	-0.009	18.013	0.016	0.016	0.000	0.000	0.000	0.000
21	B	200	SER	0	-0.076	0.055	21.053	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	201	ALA	0	0.134	-0.079	19.559	0.007	0.007	0.000	0.000	0.000	0.000
23	B	201	ALA	0	-0.086	0.094	18.499	0.001	0.001	0.000	0.000	0.000	0.000
24	B	202	GLN	0	0.010	-0.106	20.395	0.009	0.009	0.000	0.000	0.000	0.000
25	B	202	GLN	0	-0.037	0.115	23.410	0.008	0.008	0.000	0.000	0.000	0.000
26	B	203	SER	0	0.149	-0.043	24.127	0.005	0.005	0.000	0.000	0.000	0.000
27	B	203	SER	0	-0.045	0.079	27.377	0.001	0.001	0.000	0.000	0.000	0.000
28	B	204	LEU	0	0.000	-0.125	26.823	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	204	LEU	0	-0.059	0.119	25.550	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	205	GLU	0	0.116	-0.118	28.611	0.002	0.002	0.000	0.000	0.000	0.000
31	B	205	GLU	-1	-1.045	-0.852	31.226	0.039	0.039	0.000	0.000	0.000	0.000
32	B	206	ILE	0	0.142	-0.118	32.113	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	206	ILE	0	-0.110	0.136	32.664	0.000	0.000	0.000	0.000	0.000	0.000
34	B	207	LYS	0	0.073	-0.120	34.629	0.002	0.002	0.000	0.000	0.000	0.000
35	B	207	LYS	1	0.817	1.074	32.133	-0.025	-0.025	0.000	0.000	0.000	0.000
36	B	208	HIS	0	0.049	-0.091	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	208	HIS	1	0.729	0.962	39.569	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	209	GLY	0	0.029	-0.091	40.589	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	210	ASP	0	0.117	0.010	42.393	0.002	0.002	0.000	0.000	0.000	0.000
40	B	210	ASP	-1	-0.986	-0.849	45.107	0.012	0.012	0.000	0.000	0.000	0.000
41	B	211	LEU	0	0.046	-0.111	45.961	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	211	LEU	0	-0.091	0.114	45.059	0.000	0.000	0.000	0.000	0.000	0.000
43	B	212	SER	0	0.055	-0.076	48.021	0.001	0.001	0.000	0.000	0.000	0.000
44	B	212	SER	0	-0.008	0.055	49.853	0.000	0.000	0.000	0.000	0.000	0.000
45	B	213	ILE	0	0.028	-0.073	50.470	0.000	0.000	0.000	0.000	0.000	0.000
46	B	213	ILE	0	-0.031	0.089	49.775	0.000	0.000	0.000	0.000	0.000	0.000
47	B	214	ASN	0	0.075	-0.099	49.811	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	214	ASN	0	-0.088	0.082	47.494	0.001	0.001	0.000	0.000	0.000	0.000
49	B	215	SER	0	0.001	-0.086	50.110	0.000	0.000	0.000	0.000	0.000	0.000
50	B	215	SER	0	-0.049	0.082	52.158	0.000	0.000	0.000	0.000	0.000	0.000
51	B	216	ALA	0	0.127	-0.057	48.996	0.000	0.000	0.000	0.000	0.000	0.000
52	B	216	ALA	0	-0.102	0.075	48.166	0.000	0.000	0.000	0.000	0.000	0.000
53	B	217	ASN	0	0.129	-0.083	48.520	0.001	0.001	0.000	0.000	0.000	0.000
54	B	217	ASN	0	-0.069	0.072	50.262	0.001	0.001	0.000	0.000	0.000	0.000
55	B	218	ASN	0	0.099	-0.053	47.424	0.001	0.001	0.000	0.000	0.000	0.000
56	B	218	ASN	0	-0.125	0.047	48.159	0.001	0.001	0.000	0.000	0.000	0.000
57	B	219	HIS	0	0.148	-0.088	45.328	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	219	HIS	0	-0.006	0.150	42.509	0.001	0.001	0.000	0.000	0.000	0.000
59	B	220	TYR	0	0.065	-0.104	41.583	0.002	0.002	0.000	0.000	0.000	0.000
60	B	220	TYR	0	-0.072	0.101	36.516	0.000	0.000	0.000	0.000	0.000	0.000
61	B	221	ALA	0	0.133	-0.136	38.566	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	221	ALA	0	-0.099	0.153	37.726	0.001	0.001	0.000	0.000	0.000	0.000
63	B	222	ALA	0	0.033	-0.156	34.864	0.002	0.002	0.000	0.000	0.000	0.000
64	B	222	ALA	0	-0.088	0.117	34.073	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	223	GLN	0	0.066	-0.099	30.883	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	223	GLN	0	-0.097	0.094	28.126	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	224	THR	0	0.026	-0.076	28.554	0.003	0.003	0.000	0.000	0.000	0.000
68	B	224	THR	0	-0.037	0.068	26.685	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	225	LEU	0	0.062	-0.072	24.671	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	225	LEU	0	-0.046	0.112	22.876	0.002	0.002	0.000	0.000	0.000	0.000
71	B	226	SER	0	0.059	-0.077	21.526	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	226	SER	0	0.009	0.095	20.497	0.003	0.003	0.000	0.000	0.000	0.000
73	B	227	VAL	0	0.062	-0.129	19.053	0.015	0.015	0.000	0.000	0.000	0.000
74	B	227	VAL	0	-0.072	0.129	18.499	0.001	0.001	0.000	0.000	0.000	0.000
75	B	228	SER	0	0.051	-0.093	15.244	-0.017	-0.017	0.000	0.000	0.000	0.000
76	B	228	SER	0	-0.005	0.076	14.598	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	229	CYS	0	0.080	-0.114	14.326	0.037	0.037	0.000	0.000	0.000	0.000
78	B	230	ASP	0	0.161	-0.089	10.297	-0.047	-0.047	0.000	0.000	0.000	0.000
79	B	230	ASP	-1	-0.966	-0.850	8.888	0.039	0.039	0.000	0.000	0.000	0.000
80	B	231	VAL	0	-0.077	-0.116	11.455	-0.075	-0.075	0.000	0.000	0.000	0.000
81	B	231	VAL	0	-0.027	0.103	11.852	0.001	0.001	0.000	0.000	0.000	0.000
82	B	232	PRO	0	-0.011	-0.102	13.988	0.011	0.011	0.000	0.000	0.000	0.000
83	B	233	ALA	0	0.039	0.004	17.307	0.013	0.013	0.000	0.000	0.000	0.000
84	B	233	ALA	0	0.006	0.092	17.640	0.003	0.003	0.000	0.000	0.000	0.000
85	B	234	ASN	0	0.122	-0.075	19.531	-0.012	-0.012	0.000	0.000	0.000	0.000
86	B	234	ASN	0	-0.110	0.075	23.491	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	235	ILE	0	0.110	-0.120	22.032	0.010	0.010	0.000	0.000	0.000	0.000
88	B	235	ILE	0	-0.049	0.140	19.533	0.001	0.001	0.000	0.000	0.000	0.000
89	B	236	ARG	0	0.119	-0.118	23.619	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	236	ARG	1	0.709	1.044	27.266	-0.030	-0.030	0.000	0.000	0.000	0.000
91	B	237	PHE	0	0.051	-0.133	26.545	0.010	0.010	0.000	0.000	0.000	0.000
92	B	237	PHE	0	-0.091	0.089	23.151	0.000	0.000	0.000	0.000	0.000	0.000
93	B	238	MET	0	0.176	-0.059	27.957	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	238	MET	0	-0.117	0.081	30.166	0.002	0.002	0.000	0.000	0.000	0.000
95	B	239	LEU	0	0.077	-0.100	30.365	0.007	0.007	0.000	0.000	0.000	0.000
96	B	239	LEU	0	-0.071	0.099	31.669	0.000	0.000	0.000	0.000	0.000	0.000
97	B	240	LEU	0	-0.001	-0.146	32.460	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	240	LEU	0	-0.083	0.137	30.375	0.001	0.001	0.000	0.000	0.000	0.000
99	B	241	ARG	0	0.139	-0.074	33.849	0.001	0.001	0.000	0.000	0.000	0.000
100	B	241	ARG	1	0.797	1.031	38.422	-0.031	-0.031	0.000	0.000	0.000	0.000
101	B	242	ASN	0	0.135	-0.055	36.220	0.001	0.001	0.000	0.000	0.000	0.000
102	B	242	ASN	0	-0.159	0.047	32.869	0.001	0.001	0.000	0.000	0.000	0.000
103	B	243	THR	0	0.084	-0.064	37.178	0.000	0.000	0.000	0.000	0.000	0.000
104	B	243	THR	0	-0.033	0.067	39.063	0.001	0.001	0.000	0.000	0.000	0.000
105	B	244	THR	0	-0.033	-0.087	40.389	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	244	THR	0	0.017	0.071	43.531	0.001	0.001	0.000	0.000	0.000	0.000
107	B	245	PRO	0	-0.071	-0.113	42.794	0.000	0.000	0.000	0.000	0.000	0.000
108	B	246	THR	0	0.091	0.001	45.094	0.001	0.001	0.000	0.000	0.000	0.000
109	B	246	THR	0	-0.027	0.112	48.028	0.000	0.000	0.000	0.000	0.000	0.000
110	B	247	TYR	0	0.034	-0.107	48.143	0.000	0.000	0.000	0.000	0.000	0.000
111	B	247	TYR	0	-0.152	0.042	48.549	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	248	SER	0	0.026	-0.097	47.672	0.001	0.001	0.000	0.000	0.000	0.000
113	B	248	SER	0	-0.007	0.093	49.290	0.000	0.000	0.000	0.000	0.000	0.000
114	B	249	HIS	0	0.035	-0.103	45.945	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	249	HIS	1	0.680	0.981	45.039	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	250	GLY	0	0.066	-0.096	46.276	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	251	LYS	0	0.110	0.035	43.876	0.002	0.002	0.000	0.000	0.000	0.000
118	B	251	LYS	1	0.913	1.067	43.409	-0.006	-0.006	0.000	0.000	0.000	0.000
119	B	252	LYS	0	0.004	-0.091	41.851	0.000	0.000	0.000	0.000	0.000	0.000
120	B	252	LYS	1	0.758	0.947	42.726	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	253	PHE	0	0.120	-0.089	38.478	0.001	0.001	0.000	0.000	0.000	0.000
122	B	253	PHE	0	-0.050	0.125	36.185	0.000	0.000	0.000	0.000	0.000	0.000
123	B	254	SER	0	-0.042	-0.100	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	254	SER	0	-0.020	0.050	42.602	0.000	0.000	0.000	0.000	0.000	0.000
125	B	255	VAL	0	0.019	-0.114	39.156	0.002	0.002	0.000	0.000	0.000	0.000
126	B	255	VAL	0	-0.069	0.115	37.117	0.000	0.000	0.000	0.000	0.000	0.000
127	B	256	GLY	0	0.022	-0.070	40.540	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	257	LEU	0	0.054	-0.038	41.663	0.003	0.003	0.000	0.000	0.000	0.000
129	B	257	LEU	0	-0.116	0.107	39.933	0.000	0.000	0.000	0.000	0.000	0.000
130	B	258	GLY	0	0.095	-0.051	43.096	0.001	0.001	0.000	0.000	0.000	0.000
131	B	259	HIS	0	0.152	0.055	46.111	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	259	HIS	0	-0.191	0.064	47.955	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	260	GLY	0	0.063	-0.087	49.757	0.000	0.000	0.000	0.000	0.000	0.000
134	B	261	TRP	0	0.046	0.009	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	261	TRP	0	-0.078	0.155	46.401	0.000	0.000	0.000	0.000	0.000	0.000
136	B	262	ASP	0	0.158	-0.081	44.352	0.002	0.002	0.000	0.000	0.000	0.000
137	B	262	ASP	-1	-0.785	-0.730	44.634	0.022	0.022	0.000	0.000	0.000	0.000
138	B	263	SER	0	0.071	-0.057	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	263	SER	0	-0.013	0.132	39.532	0.000	0.000	0.000	0.000	0.000	0.000
140	B	264	ILE	0	0.072	-0.110	41.155	0.003	0.003	0.000	0.000	0.000	0.000
141	B	264	ILE	0	-0.129	0.090	40.699	0.000	0.000	0.000	0.000	0.000	0.000
142	B	265	VAL	0	0.036	-0.108	36.679	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	265	VAL	0	-0.085	0.088	34.655	0.001	0.001	0.000	0.000	0.000	0.000
144	B	266	SER	0	0.079	-0.082	36.217	0.002	0.002	0.000	0.000	0.000	0.000
145	B	266	SER	0	-0.057	0.079	36.586	0.000	0.000	0.000	0.000	0.000	0.000
146	B	267	VAL	0	0.022	-0.095	31.913	0.001	0.001	0.000	0.000	0.000	0.000
147	B	267	VAL	0	-0.049	0.096	30.901	0.000	0.000	0.000	0.000	0.000	0.000
148	B	268	ASN	0	0.071	-0.097	31.217	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	268	ASN	0	-0.090	0.080	27.939	0.000	0.000	0.000	0.000	0.000	0.000
150	B	269	GLY	0	0.022	-0.095	32.213	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	270	VAL	0	0.068	-0.003	35.173	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	270	VAL	0	-0.045	0.123	34.967	0.000	0.000	0.000	0.000	0.000	0.000
153	B	271	ASP	0	0.131	-0.070	36.401	0.003	0.003	0.000	0.000	0.000	0.000
154	B	271	ASP	-1	-0.876	-0.799	39.899	0.005	0.005	0.000	0.000	0.000	0.000
155	B	272	THR	0	-0.096	-0.122	38.237	0.003	0.003	0.000	0.000	0.000	0.000
156	B	272	THR	0	-0.053	0.088	37.514	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	273	GLY	0	0.133	-0.071	35.794	0.001	0.001	0.000	0.000	0.000	0.000
158	B	274	GLU	0	0.083	-0.020	32.587	0.005	0.005	0.000	0.000	0.000	0.000
159	B	274	GLU	-1	-0.898	-0.777	32.186	0.022	0.022	0.000	0.000	0.000	0.000
160	B	275	THR	0	-0.024	-0.069	31.114	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	275	THR	0	-0.034	0.051	29.105	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	276	THR	0	0.025	-0.075	27.821	0.006	0.006	0.000	0.000	0.000	0.000
163	B	276	THR	0	-0.016	0.078	26.786	0.002	0.002	0.000	0.000	0.000	0.000
164	B	277	MET	0	0.093	-0.122	25.195	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	277	MET	0	-0.094	0.164	23.874	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	278	ARG	0	0.126	-0.082	23.486	0.008	0.008	0.000	0.000	0.000	0.000
167	B	278	ARG	1	0.851	1.071	23.748	0.042	0.042	0.000	0.000	0.000	0.000
168	B	279	TRP	0	-0.028	-0.155	19.568	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	279	TRP	0	-0.062	0.133	18.286	0.008	0.008	0.000	0.000	0.000	0.000
170	B	280	TYR	0	0.133	-0.125	20.494	0.006	0.006	0.000	0.000	0.000	0.000
171	B	280	TYR	0	-0.074	0.130	22.201	0.002	0.002	0.000	0.000	0.000	0.000
172	B	281	LYS	0	0.080	-0.073	17.580	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	281	LYS	1	0.850	1.064	16.232	0.200	0.200	0.000	0.000	0.000	0.000
174	B	282	ALA	0	0.110	-0.104	13.673	0.035	0.035	0.000	0.000	0.000	0.000
175	B	282	ALA	0	-0.033	0.137	13.092	-0.012	-0.012	0.000	0.000	0.000	0.000
176	B	283	GLY	0	-0.026	-0.115	15.100	-0.021	-0.021	0.000	0.000	0.000	0.000
177	B	284	THR	0	-0.083	-0.009	16.828	0.019	0.019	0.000	0.000	0.000	0.000
178	B	284	THR	0	-0.010	0.070	16.379	0.003	0.003	0.000	0.000	0.000	0.000
179	B	285	GLN	0	0.126	-0.102	18.774	-0.011	-0.011	0.000	0.000	0.000	0.000
180	B	285	GLN	0	-0.097	0.105	21.269	0.006	0.006	0.000	0.000	0.000	0.000
181	B	286	ASN	0	0.136	-0.104	22.324	0.009	0.009	0.000	0.000	0.000	0.000
182	B	286	ASN	0	-0.114	0.084	24.389	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	287	LEU	0	0.169	-0.106	24.956	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	287	LEU	0	-0.171	0.110	25.357	0.001	0.001	0.000	0.000	0.000	0.000
185	B	288	THR	0	0.032	-0.129	26.847	0.004	0.004	0.000	0.000	0.000	0.000
186	B	288	THR	0	-0.040	0.106	29.887	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	289	ILE	0	0.088	-0.084	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	289	ILE	0	-0.071	0.117	28.368	0.001	0.001	0.000	0.000	0.000	0.000
189	B	290	GLY	0	0.006	-0.083	32.123	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	291	SER	0	0.063	0.018	35.754	0.002	0.002	0.000	0.000	0.000	0.000
191	B	291	SER	0	-0.061	0.024	37.103	0.001	0.001	0.000	0.000	0.000	0.000
192	B	292	ARG	0	0.127	-0.099	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	292	ARG	1	0.820	1.067	41.656	-0.006	-0.006	0.000	0.000	0.000	0.000
194	B	293	LEU	0	0.025	-0.119	42.167	0.001	0.001	0.000	0.000	0.000	0.000
195	B	293	LEU	0	-0.057	0.110	42.404	0.000	0.000	0.000	0.000	0.000	0.000
196	B	294	TYR	0	0.115	-0.069	44.659	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	294	TYR	0	-0.174	0.019	46.628	0.000	0.000	0.000	0.000	0.000	0.000
198	B	295	GLY	0	0.020	-0.120	47.535	0.002	0.002	0.000	0.000	0.000	0.000
199	B	296	GLU	0	0.110	0.038	50.572	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	296	GLU	-1	-1.002	-0.862	53.780	0.013	0.013	0.000	0.000	0.000	0.000
201	B	297	SER	0	0.119	-0.106	54.102	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	297	SER	0	-0.042	0.072	57.245	0.000	0.000	0.000	0.000	0.000	0.000
203	B	298	SER	0	0.005	-0.051	56.704	0.000	0.000	0.000	0.000	0.000	0.000
204	B	298	SER	0	-0.043	0.044	58.139	0.000	0.000	0.000	0.000	0.000	0.000
205	B	299	LYS	0	0.070	-0.107	54.366	0.000	0.000	0.000	0.000	0.000	0.000
206	B	299	LYS	1	0.868	1.065	53.589	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	300	ILE	0	0.025	-0.087	52.979	0.001	0.001	0.000	0.000	0.000	0.000
208	B	300	ILE	0	-0.105	0.133	52.051	0.000	0.000	0.000	0.000	0.000	0.000
209	B	301	GLN	0	0.168	-0.106	53.046	0.000	0.000	0.000	0.000	0.000	0.000
210	B	301	GLN	0	-0.099	0.113	52.784	0.001	0.001	0.000	0.000	0.000	0.000
211	B	302	PRO	0	-0.023	-0.112	51.980	0.000	0.000	0.000	0.000	0.000	0.000
212	B	303	GLY	0	0.011	0.007	50.199	0.000	0.000	0.000	0.000	0.000	0.000
213	B	304	VAL	0	0.098	-0.005	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	304	VAL	0	-0.030	0.117	43.972	0.000	0.000	0.000	0.000	0.000	0.000
215	B	305	LEU	0	0.084	-0.105	44.124	0.001	0.001	0.000	0.000	0.000	0.000
216	B	305	LEU	0	-0.106	0.122	43.536	0.000	0.000	0.000	0.000	0.000	0.000
217	B	306	SER	0	0.054	-0.124	40.246	0.000	0.000	0.000	0.000	0.000	0.000
218	B	306	SER	0	-0.057	0.098	39.694	0.001	0.001	0.000	0.000	0.000	0.000
219	B	307	GLY	0	0.001	-0.089	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	308	SER	0	-0.037	-0.023	35.004	0.000	0.000	0.000	0.000	0.000	0.000
221	B	308	SER	0	0.016	0.109	34.148	0.002	0.002	0.000	0.000	0.000	0.000
222	B	309	ALA	0	0.058	-0.069	33.488	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	309	ALA	0	-0.040	0.066	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	310	THR	0	0.029	-0.068	29.966	0.002	0.002	0.000	0.000	0.000	0.000
225	B	310	THR	0	-0.015	0.087	28.373	0.002	0.002	0.000	0.000	0.000	0.000
226	B	311	LEU	0	0.152	-0.088	28.054	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	311	LEU	0	-0.105	0.117	26.394	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	312	LEU	0	0.092	-0.135	26.431	0.008	0.008	0.000	0.000	0.000	0.000
229	B	312	LEU	0	-0.117	0.130	25.664	0.000	0.000	0.000	0.000	0.000	0.000
230	B	313	MET	0	0.076	-0.111	23.040	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	313	MET	0	-0.104	0.101	20.604	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	314	ILE	0	0.113	-0.088	23.462	0.015	0.015	0.000	0.000	0.000	0.000
233	B	314	ILE	0	-0.104	0.075	25.840	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	315	LEU	0	0.032	-0.167	20.661	-0.016	-0.016	0.000	0.000	0.000	0.000
235	B	315	LEU	0	-0.050	0.156	18.147	0.001	0.001	0.000	0.000	0.000	0.000
236	B	316	PRO	0	0.011	-0.067	20.571	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:189:HIS)