FMO DATABASE

FMODB ID: VKGQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-956946.646343
FMO2-HF: Nuclear repulsion	908001.18037
FMO2-HF: Total energy	-48945.465973
FMO2-MP2: Total energy	-49086.413569

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.
-0.302	2.446	0.248	-1.279	-1.715	-0.003

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 : 0.182 / q_NPA : 0.040

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	-0.091	0.068	4.396	-0.159	0.080	-0.001	-0.088	-0.151	0.000
5	B	191	HIS	0	0.023	-0.113	3.880	-0.139	0.966	0.001	-0.519	-0.587	0.001
6	B	191	HIS	0	-0.074	0.091	6.608	0.086	0.086	0.000	0.000	0.000	0.000
7	B	192	HIS	0	0.016	-0.117	3.395	0.105	0.473	0.019	-0.107	-0.279	0.000
8	B	192	HIS	0	-0.040	0.101	3.184	-0.628	0.349	0.230	-0.557	-0.649	-0.004
9	B	193	HIS	0	0.138	-0.055	4.341	0.213	0.272	-0.001	-0.008	-0.049	0.000
10	B	193	HIS	0	-0.069	0.094	5.208	0.304	0.304	0.000	0.000	0.000	0.000
11	B	194	HIS	0	0.037	-0.132	7.292	-0.127	-0.127	0.000	0.000	0.000	0.000
12	B	194	HIS	0	-0.047	0.106	9.745	0.052	0.052	0.000	0.000	0.000	0.000
13	B	195	GLY	0	-0.009	-0.084	8.235	0.002	0.002	0.000	0.000	0.000	0.000
14	B	196	GLY	0	-0.023	-0.032	10.700	0.020	0.020	0.000	0.000	0.000	0.000
15	B	197	CYS	0	0.024	-0.048	13.007	-0.039	-0.039	0.000	0.000	0.000	0.000
16	B	197	CYS	0	-0.156	0.247	15.465	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	198	ARG	0	0.083	-0.113	14.458	0.029	0.029	0.000	0.000	0.000	0.000
18	B	198	ARG	1	0.891	1.093	9.717	-0.245	-0.245	0.000	0.000	0.000	0.000
19	B	199	PRO	0	0.019	-0.099	15.712	-0.025	-0.025	0.000	0.000	0.000	0.000
20	B	200	SER	0	0.043	0.037	17.995	0.019	0.019	0.000	0.000	0.000	0.000
21	B	200	SER	0	-0.066	0.034	20.412	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	201	ALA	0	0.083	-0.070	19.717	0.001	0.001	0.000	0.000	0.000	0.000
23	B	201	ALA	0	-0.081	0.101	18.710	0.003	0.003	0.000	0.000	0.000	0.000
24	B	202	GLN	0	0.029	-0.120	20.753	0.007	0.007	0.000	0.000	0.000	0.000
25	B	202	GLN	0	-0.028	0.111	23.075	0.006	0.006	0.000	0.000	0.000	0.000
26	B	203	SER	0	0.120	-0.045	24.442	0.005	0.005	0.000	0.000	0.000	0.000
27	B	203	SER	0	-0.052	0.077	27.990	0.001	0.001	0.000	0.000	0.000	0.000
28	B	204	LEU	0	-0.018	-0.101	27.409	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	204	LEU	0	-0.059	0.108	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	205	GLU	0	0.154	-0.115	28.859	0.001	0.001	0.000	0.000	0.000	0.000
31	B	205	GLU	-1	-0.923	-0.782	31.316	0.049	0.049	0.000	0.000	0.000	0.000
32	B	206	ILE	0	0.052	-0.116	32.322	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	206	ILE	0	-0.100	0.117	33.250	0.000	0.000	0.000	0.000	0.000	0.000
34	B	207	LYS	0	0.118	-0.112	34.961	0.000	0.000	0.000	0.000	0.000	0.000
35	B	207	LYS	1	0.740	1.024	32.552	-0.039	-0.039	0.000	0.000	0.000	0.000
36	B	208	HIS	0	0.074	-0.082	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	208	HIS	1	0.715	0.954	39.612	-0.020	-0.020	0.000	0.000	0.000	0.000
38	B	209	GLY	0	0.013	-0.090	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	210	ASP	0	0.089	0.004	42.195	0.002	0.002	0.000	0.000	0.000	0.000
40	B	210	ASP	-1	-0.963	-0.842	44.876	0.019	0.019	0.000	0.000	0.000	0.000
41	B	211	LEU	0	-0.013	-0.095	45.815	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	211	LEU	0	-0.061	0.101	45.339	0.000	0.000	0.000	0.000	0.000	0.000
43	B	212	SER	0	0.083	-0.060	47.991	0.000	0.000	0.000	0.000	0.000	0.000
44	B	212	SER	0	-0.027	0.052	49.478	0.000	0.000	0.000	0.000	0.000	0.000
45	B	213	ILE	0	0.050	-0.107	50.420	0.000	0.000	0.000	0.000	0.000	0.000
46	B	213	ILE	0	-0.066	0.110	48.464	0.000	0.000	0.000	0.000	0.000	0.000
47	B	214	ASN	0	0.087	-0.084	49.751	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	214	ASN	0	-0.094	0.046	47.419	0.001	0.001	0.000	0.000	0.000	0.000
49	B	215	SER	0	0.029	-0.081	50.605	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	215	SER	0	-0.043	0.096	52.716	0.000	0.000	0.000	0.000	0.000	0.000
51	B	216	ALA	0	0.157	-0.087	49.216	0.000	0.000	0.000	0.000	0.000	0.000
52	B	216	ALA	0	-0.121	0.099	48.197	0.000	0.000	0.000	0.000	0.000	0.000
53	B	217	ASN	0	0.140	-0.049	48.653	0.001	0.001	0.000	0.000	0.000	0.000
54	B	217	ASN	0	-0.109	0.060	50.333	0.001	0.001	0.000	0.000	0.000	0.000
55	B	218	ASN	0	0.136	-0.038	47.513	0.002	0.002	0.000	0.000	0.000	0.000
56	B	218	ASN	0	-0.147	0.038	46.808	0.000	0.000	0.000	0.000	0.000	0.000
57	B	219	HIS	0	0.134	-0.100	45.513	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	219	HIS	0	-0.040	0.144	42.454	0.001	0.001	0.000	0.000	0.000	0.000
59	B	220	TYR	0	0.065	-0.095	41.800	0.002	0.002	0.000	0.000	0.000	0.000
60	B	220	TYR	0	-0.079	0.092	37.581	0.000	0.000	0.000	0.000	0.000	0.000
61	B	221	ALA	0	0.086	-0.097	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	221	ALA	0	-0.054	0.110	37.951	0.001	0.001	0.000	0.000	0.000	0.000
63	B	222	ALA	0	0.066	-0.123	35.019	0.002	0.002	0.000	0.000	0.000	0.000
64	B	222	ALA	0	-0.066	0.102	34.149	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	223	GLN	0	0.067	-0.097	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	223	GLN	0	-0.100	0.076	27.914	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	224	THR	0	-0.001	-0.095	28.627	0.001	0.001	0.000	0.000	0.000	0.000
68	B	224	THR	0	-0.054	0.062	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	225	LEU	0	0.106	-0.047	24.504	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	225	LEU	0	-0.070	0.092	22.796	0.002	0.002	0.000	0.000	0.000	0.000
71	B	226	SER	0	-0.036	-0.105	21.778	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	226	SER	0	0.016	0.089	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	227	VAL	0	0.061	-0.108	19.243	0.015	0.015	0.000	0.000	0.000	0.000
74	B	227	VAL	0	-0.068	0.103	18.728	0.001	0.001	0.000	0.000	0.000	0.000
75	B	228	SER	0	0.129	-0.084	15.329	-0.020	-0.020	0.000	0.000	0.000	0.000
76	B	228	SER	0	-0.008	0.090	14.520	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	229	CYS	0	-0.009	-0.123	14.327	0.039	0.039	0.000	0.000	0.000	0.000
78	B	230	ASP	0	0.121	-0.091	10.235	-0.050	-0.050	0.000	0.000	0.000	0.000
79	B	230	ASP	-1	-0.902	-0.817	9.355	0.106	0.106	0.000	0.000	0.000	0.000
80	B	231	VAL	0	-0.034	-0.128	11.337	-0.074	-0.074	0.000	0.000	0.000	0.000
81	B	231	VAL	0	-0.029	0.123	11.750	0.000	0.000	0.000	0.000	0.000	0.000
82	B	232	PRO	0	-0.016	-0.117	13.917	0.012	0.012	0.000	0.000	0.000	0.000
83	B	233	ALA	0	0.077	-0.007	17.461	0.010	0.010	0.000	0.000	0.000	0.000
84	B	233	ALA	0	-0.005	0.123	17.822	0.003	0.003	0.000	0.000	0.000	0.000
85	B	234	ASN	0	0.060	-0.082	19.634	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	234	ASN	0	-0.083	0.071	23.890	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	235	ILE	0	0.117	-0.077	22.537	0.008	0.008	0.000	0.000	0.000	0.000
88	B	235	ILE	0	-0.058	0.099	19.598	0.001	0.001	0.000	0.000	0.000	0.000
89	B	236	ARG	0	0.115	-0.070	23.737	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	236	ARG	1	0.720	0.966	27.379	-0.030	-0.030	0.000	0.000	0.000	0.000
91	B	237	PHE	0	0.040	-0.114	26.365	0.010	0.010	0.000	0.000	0.000	0.000
92	B	237	PHE	0	-0.070	0.083	23.106	0.000	0.000	0.000	0.000	0.000	0.000
93	B	238	MET	0	0.172	-0.080	28.068	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	238	MET	0	-0.108	0.103	30.334	0.002	0.002	0.000	0.000	0.000	0.000
95	B	239	LEU	0	0.046	-0.110	30.499	0.007	0.007	0.000	0.000	0.000	0.000
96	B	239	LEU	0	-0.079	0.099	31.376	0.000	0.000	0.000	0.000	0.000	0.000
97	B	240	LEU	0	0.069	-0.110	32.342	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	240	LEU	0	-0.071	0.122	30.992	0.001	0.001	0.000	0.000	0.000	0.000
99	B	241	ARG	0	0.155	-0.100	34.008	0.001	0.001	0.000	0.000	0.000	0.000
100	B	241	ARG	1	0.739	1.026	38.534	-0.033	-0.033	0.000	0.000	0.000	0.000
101	B	242	ASN	0	0.090	-0.065	36.159	0.001	0.001	0.000	0.000	0.000	0.000
102	B	242	ASN	0	-0.121	0.074	32.930	0.001	0.001	0.000	0.000	0.000	0.000
103	B	243	THR	0	0.083	-0.061	37.143	0.000	0.000	0.000	0.000	0.000	0.000
104	B	243	THR	0	-0.036	0.071	39.468	0.001	0.001	0.000	0.000	0.000	0.000
105	B	244	THR	0	0.024	-0.093	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	244	THR	0	0.002	0.083	43.831	0.001	0.001	0.000	0.000	0.000	0.000
107	B	245	PRO	0	-0.099	-0.129	42.848	0.000	0.000	0.000	0.000	0.000	0.000
108	B	246	THR	0	0.055	0.007	45.178	0.000	0.000	0.000	0.000	0.000	0.000
109	B	246	THR	0	-0.032	0.083	47.583	0.000	0.000	0.000	0.000	0.000	0.000
110	B	247	TYR	0	0.005	-0.121	47.939	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	247	TYR	0	-0.135	0.066	48.573	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	248	SER	0	0.076	-0.082	47.602	0.001	0.001	0.000	0.000	0.000	0.000
113	B	248	SER	0	-0.008	0.102	50.031	0.000	0.000	0.000	0.000	0.000	0.000
114	B	249	HIS	0	-0.081	-0.114	46.404	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	249	HIS	1	0.737	0.992	45.375	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	250	GLY	0	0.112	-0.079	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	251	LYS	0	0.110	0.057	43.816	0.002	0.002	0.000	0.000	0.000	0.000
118	B	251	LYS	1	0.896	1.064	43.564	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	252	LYS	0	0.025	-0.121	41.889	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	252	LYS	1	0.815	1.006	43.047	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	253	PHE	0	0.129	-0.074	38.581	0.000	0.000	0.000	0.000	0.000	0.000
122	B	253	PHE	0	-0.046	0.129	36.394	0.000	0.000	0.000	0.000	0.000	0.000
123	B	254	SER	0	-0.036	-0.103	40.098	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	254	SER	0	0.022	0.076	42.789	0.000	0.000	0.000	0.000	0.000	0.000
125	B	255	VAL	0	0.070	-0.090	39.183	0.001	0.001	0.000	0.000	0.000	0.000
126	B	255	VAL	0	-0.109	0.124	37.306	0.000	0.000	0.000	0.000	0.000	0.000
127	B	256	GLY	0	0.036	-0.084	40.645	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	257	LEU	0	0.075	0.001	41.817	0.004	0.004	0.000	0.000	0.000	0.000
129	B	257	LEU	0	-0.127	0.092	40.012	0.000	0.000	0.000	0.000	0.000	0.000
130	B	258	GLY	0	0.094	-0.068	43.417	0.000	0.000	0.000	0.000	0.000	0.000
131	B	259	HIS	0	0.105	0.041	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	259	HIS	0	-0.132	0.067	47.304	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	260	GLY	0	0.059	-0.103	49.409	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	261	TRP	0	0.021	-0.026	47.415	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	261	TRP	0	-0.066	0.132	46.628	0.000	0.000	0.000	0.000	0.000	0.000
136	B	262	ASP	0	0.098	-0.077	44.384	0.002	0.002	0.000	0.000	0.000	0.000
137	B	262	ASP	-1	-0.770	-0.751	44.369	0.025	0.025	0.000	0.000	0.000	0.000
138	B	263	SER	0	0.100	-0.059	40.749	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	263	SER	0	-0.050	0.080	40.090	0.000	0.000	0.000	0.000	0.000	0.000
140	B	264	ILE	0	0.061	-0.087	41.317	0.003	0.003	0.000	0.000	0.000	0.000
141	B	264	ILE	0	-0.131	0.082	40.935	0.000	0.000	0.000	0.000	0.000	0.000
142	B	265	VAL	0	0.019	-0.100	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	265	VAL	0	-0.075	0.090	35.004	0.001	0.001	0.000	0.000	0.000	0.000
144	B	266	SER	0	0.049	-0.092	36.248	0.001	0.001	0.000	0.000	0.000	0.000
145	B	266	SER	0	-0.067	0.046	36.578	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	267	VAL	0	0.061	-0.082	31.992	0.001	0.001	0.000	0.000	0.000	0.000
147	B	267	VAL	0	-0.066	0.118	30.937	0.000	0.000	0.000	0.000	0.000	0.000
148	B	268	ASN	0	0.105	-0.073	31.231	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	268	ASN	0	-0.086	0.075	28.091	0.001	0.001	0.000	0.000	0.000	0.000
150	B	269	GLY	0	0.027	-0.099	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	270	VAL	0	0.056	-0.035	35.153	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	270	VAL	0	-0.063	0.144	34.837	0.000	0.000	0.000	0.000	0.000	0.000
153	B	271	ASP	0	0.121	-0.067	36.482	0.003	0.003	0.000	0.000	0.000	0.000
154	B	271	ASP	-1	-0.806	-0.749	40.615	0.011	0.011	0.000	0.000	0.000	0.000
155	B	272	THR	0	-0.010	-0.095	38.647	0.002	0.002	0.000	0.000	0.000	0.000
156	B	272	THR	0	-0.093	0.062	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	273	GLY	0	0.080	-0.092	35.936	0.001	0.001	0.000	0.000	0.000	0.000
158	B	274	GLU	0	0.070	-0.008	32.794	0.005	0.005	0.000	0.000	0.000	0.000
159	B	274	GLU	-1	-0.894	-0.748	32.268	0.025	0.025	0.000	0.000	0.000	0.000
160	B	275	THR	0	0.031	-0.058	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	275	THR	0	-0.052	0.047	29.464	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	276	THR	0	0.016	-0.097	28.039	0.007	0.007	0.000	0.000	0.000	0.000
163	B	276	THR	0	-0.013	0.078	27.194	0.000	0.000	0.000	0.000	0.000	0.000
164	B	277	MET	0	0.052	-0.093	25.446	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	277	MET	0	-0.096	0.103	23.884	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	278	ARG	0	0.120	-0.086	23.446	0.008	0.008	0.000	0.000	0.000	0.000
167	B	278	ARG	1	0.818	1.051	24.065	0.036	0.036	0.000	0.000	0.000	0.000
168	B	279	TRP	0	-0.016	-0.129	19.511	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	279	TRP	0	-0.094	0.127	18.213	0.007	0.007	0.000	0.000	0.000	0.000
170	B	280	TYR	0	0.135	-0.083	20.456	0.003	0.003	0.000	0.000	0.000	0.000
171	B	280	TYR	0	-0.064	0.104	22.539	0.002	0.002	0.000	0.000	0.000	0.000
172	B	281	LYS	0	0.146	-0.093	17.544	-0.007	-0.007	0.000	0.000	0.000	0.000
173	B	281	LYS	1	0.855	1.066	16.414	0.190	0.190	0.000	0.000	0.000	0.000
174	B	282	ALA	0	0.082	-0.101	13.528	0.033	0.033	0.000	0.000	0.000	0.000
175	B	282	ALA	0	-0.052	0.143	12.870	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	283	GLY	0	-0.040	-0.122	14.936	-0.024	-0.024	0.000	0.000	0.000	0.000
177	B	284	THR	0	0.017	0.028	16.523	0.019	0.019	0.000	0.000	0.000	0.000
178	B	284	THR	0	-0.013	0.073	17.324	0.005	0.005	0.000	0.000	0.000	0.000
179	B	285	GLN	0	0.055	-0.112	18.694	-0.013	-0.013	0.000	0.000	0.000	0.000
180	B	285	GLN	0	-0.087	0.078	21.239	0.005	0.005	0.000	0.000	0.000	0.000
181	B	286	ASN	0	0.137	-0.061	22.370	0.011	0.011	0.000	0.000	0.000	0.000
182	B	286	ASN	0	-0.098	0.073	24.390	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	287	LEU	0	0.121	-0.102	25.073	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	287	LEU	0	-0.137	0.102	25.750	0.001	0.001	0.000	0.000	0.000	0.000
185	B	288	THR	0	0.070	-0.081	27.100	0.006	0.006	0.000	0.000	0.000	0.000
186	B	288	THR	0	-0.055	0.080	30.815	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	289	ILE	0	0.079	-0.088	30.389	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	289	ILE	0	-0.081	0.112	28.182	0.001	0.001	0.000	0.000	0.000	0.000
189	B	290	GLY	0	0.021	-0.100	31.950	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	291	SER	0	0.070	0.020	35.694	0.002	0.002	0.000	0.000	0.000	0.000
191	B	291	SER	0	-0.052	0.064	36.986	0.001	0.001	0.000	0.000	0.000	0.000
192	B	292	ARG	0	0.136	-0.080	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	292	ARG	1	0.706	0.970	41.883	-0.012	-0.012	0.000	0.000	0.000	0.000
194	B	293	LEU	0	0.017	-0.108	42.170	0.001	0.001	0.000	0.000	0.000	0.000
195	B	293	LEU	0	-0.029	0.111	42.427	0.000	0.000	0.000	0.000	0.000	0.000
196	B	294	TYR	0	0.125	-0.083	44.602	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	294	TYR	0	-0.159	0.030	46.788	0.000	0.000	0.000	0.000	0.000	0.000
198	B	295	GLY	0	0.033	-0.094	47.676	0.002	0.002	0.000	0.000	0.000	0.000
199	B	296	GLU	0	0.077	0.008	50.864	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	296	GLU	-1	-0.835	-0.772	53.228	0.016	0.016	0.000	0.000	0.000	0.000
201	B	297	SER	0	0.092	-0.058	54.396	0.000	0.000	0.000	0.000	0.000	0.000
202	B	297	SER	0	-0.059	0.057	57.767	0.000	0.000	0.000	0.000	0.000	0.000
203	B	298	SER	0	0.061	-0.098	57.041	0.001	0.001	0.000	0.000	0.000	0.000
204	B	298	SER	0	-0.012	0.071	58.378	0.000	0.000	0.000	0.000	0.000	0.000
205	B	299	LYS	0	-0.019	-0.085	54.579	0.000	0.000	0.000	0.000	0.000	0.000
206	B	299	LYS	1	0.785	1.009	53.589	-0.018	-0.018	0.000	0.000	0.000	0.000
207	B	300	ILE	0	0.095	-0.093	53.274	0.002	0.002	0.000	0.000	0.000	0.000
208	B	300	ILE	0	-0.129	0.114	52.224	0.000	0.000	0.000	0.000	0.000	0.000
209	B	301	GLN	0	0.076	-0.115	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	301	GLN	0	-0.072	0.120	52.754	0.001	0.001	0.000	0.000	0.000	0.000
211	B	302	PRO	0	-0.009	-0.116	52.153	0.000	0.000	0.000	0.000	0.000	0.000
212	B	303	GLY	0	0.011	0.010	50.413	0.000	0.000	0.000	0.000	0.000	0.000
213	B	304	VAL	0	0.108	-0.016	46.241	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	304	VAL	0	-0.071	0.120	44.141	0.000	0.000	0.000	0.000	0.000	0.000
215	B	305	LEU	0	0.079	-0.103	44.557	0.002	0.002	0.000	0.000	0.000	0.000
216	B	305	LEU	0	-0.072	0.109	43.919	0.000	0.000	0.000	0.000	0.000	0.000
217	B	306	SER	0	0.046	-0.108	40.686	0.000	0.000	0.000	0.000	0.000	0.000
218	B	306	SER	0	-0.043	0.085	40.031	0.001	0.001	0.000	0.000	0.000	0.000
219	B	307	GLY	0	-0.027	-0.089	39.178	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	308	SER	0	-0.013	-0.002	35.263	0.000	0.000	0.000	0.000	0.000	0.000
221	B	308	SER	0	-0.005	0.096	34.200	0.002	0.002	0.000	0.000	0.000	0.000
222	B	309	ALA	0	0.094	-0.096	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	309	ALA	0	-0.057	0.100	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	310	THR	0	0.000	-0.098	30.306	0.002	0.002	0.000	0.000	0.000	0.000
225	B	310	THR	0	-0.066	0.060	28.890	0.002	0.002	0.000	0.000	0.000	0.000
226	B	311	LEU	0	0.139	-0.063	28.013	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	311	LEU	0	-0.103	0.088	25.954	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	312	LEU	0	0.138	-0.096	26.487	0.009	0.009	0.000	0.000	0.000	0.000
229	B	312	LEU	0	-0.100	0.109	26.263	0.000	0.000	0.000	0.000	0.000	0.000
230	B	313	MET	0	0.058	-0.122	23.426	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	313	MET	0	-0.116	0.094	22.020	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	314	ILE	0	0.083	-0.093	24.062	0.013	0.013	0.000	0.000	0.000	0.000
233	B	314	ILE	0	-0.099	0.091	25.846	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	315	LEU	0	0.061	-0.126	20.818	-0.014	-0.014	0.000	0.000	0.000	0.000
235	B	315	LEU	0	-0.036	0.135	18.269	0.001	0.001	0.000	0.000	0.000	0.000
236	B	316	PRO	0	-0.013	-0.086	20.765	0.006	0.006	0.000	0.000	0.000	0.000

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