FMO DATABASE

FMODB ID: 5969Z

Calculation Name: 7BRP-B-Xray146

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 7BRP

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	350
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4526705.35861
FMO2-HF: Nuclear repulsion	4401113.482627
FMO2-HF: Total energy	-125591.875983
FMO2-MP2: Total energy	-125945.168255

3D Structure

Snapshot

Ligand structure

HU5

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302)

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.
-124.0638	-88.3036	73.9809	-31.8530	-77.8881	0.0650

Interactive mode: IFIE and PIEDA for fragment #302(B:401:HU5 )

Summations of interaction energy for fragment #302(B:401:HU5 )

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.
-135.313	-102.964	94.675	-40.335	-86.69	-0.05

Interaction energy analysis for fragmet #302(B:401:HU5 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.189 / q_NPA : -0.152

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].
1	B	1	SER	1	0.860	0.919	36.035	-0.068	-0.068	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.050	0.036	33.316	0.013	0.013	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.016	0.011	27.833	0.011	0.011	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.894	0.927	23.933	-0.136	-0.136	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.903	0.956	19.459	0.117	0.117	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.040	-0.005	22.921	0.049	0.049	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.008	0.009	19.617	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.010	-0.018	21.353	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.011	-0.018	21.231	0.065	0.065	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.001	-0.024	17.915	-0.026	-0.026	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.023	0.021	19.360	0.080	0.080	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.899	0.943	21.258	-0.448	-0.448	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.039	0.024	15.497	0.016	0.016	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.850	-0.906	16.491	1.132	1.132	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.064	-0.025	17.095	0.095	0.095	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.031	-0.012	17.171	-0.100	-0.100	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.044	0.020	10.673	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.011	-0.005	12.861	-0.197	-0.197	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.005	-0.007	9.622	0.687	0.687	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.001	-0.003	9.640	-0.566	-0.566	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.016	-0.013	8.675	0.628	0.628	0.000	0.000	0.000	0.000
22	B	22	CYS	0	0.003	0.012	9.508	-0.385	-0.385	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.041	-0.012	10.027	-0.084	-0.084	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.043	-0.012	7.799	-0.055	-0.055	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.029	0.012	3.750	-0.658	-0.313	0.000	-0.032	-0.314	0.000
26	B	26	THR	0	0.002	0.007	5.217	0.182	0.182	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.044	-0.011	3.528	-0.436	0.713	0.030	-0.303	-0.876	0.001
28	B	28	ASN	0	-0.048	-0.034	5.357	-3.599	-3.599	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.026	0.011	7.963	0.241	0.241	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.001	-0.006	11.124	-0.124	-0.124	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.030	-0.023	14.075	-0.137	-0.137	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.016	0.010	17.304	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.822	-0.903	20.301	0.579	0.579	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.860	-0.905	22.688	0.561	0.561	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.029	-0.018	17.668	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.018	-0.013	13.550	0.075	0.075	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.006	0.006	13.568	-0.072	-0.072	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.016	0.007	8.673	0.234	0.234	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.045	0.033	5.174	-0.925	-0.818	-0.001	-0.007	-0.099	0.000
40	B	40	ARG	1	0.840	0.894	6.077	1.196	1.196	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.003	-0.012	1.875	-15.342	-14.760	10.769	-4.380	-6.971	0.010
42	B	42	VAL	0	0.010	0.004	4.810	0.107	0.346	-0.001	-0.007	-0.231	0.000
43	B	43	ILE	0	-0.018	-0.026	6.874	-0.454	-0.454	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.092	-0.023	4.313	-0.282	-0.170	-0.001	-0.006	-0.105	0.000
45	B	45	THR	0	0.008	-0.022	6.898	0.227	0.227	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.028	-0.018	5.786	-0.206	-0.206	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.956	-0.969	6.284	-0.561	-0.561	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.798	-0.880	7.045	-0.319	-0.319	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.021	-0.008	2.224	-3.092	-1.887	4.878	-1.213	-4.870	-0.001
50	B	50	LEU	0	0.025	0.032	3.909	-0.222	0.219	0.002	-0.094	-0.350	0.000
51	B	51	ASN	0	-0.069	-0.039	6.641	0.210	0.210	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.012	0.042	3.943	0.017	0.177	0.000	-0.016	-0.143	0.000
53	B	53	ASN	0	-0.008	0.000	7.215	-0.051	-0.051	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.031	-0.038	3.095	-0.706	0.106	0.102	-0.261	-0.653	-0.001
55	B	55	GLU	-1	-0.824	-0.876	9.760	0.024	0.024	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.840	-0.926	13.507	-0.088	-0.088	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.101	-0.057	7.969	0.054	0.054	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.016	-0.014	12.018	0.119	0.119	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.021	0.021	13.251	0.066	0.066	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.874	0.947	12.556	0.101	0.101	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.820	0.940	11.440	-0.396	-0.396	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.038	0.005	16.363	-0.039	-0.039	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.041	0.018	18.538	0.091	0.091	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.014	0.003	19.160	0.094	0.094	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.057	-0.022	16.094	-0.033	-0.033	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.013	0.011	12.299	0.089	0.089	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.021	-0.007	13.820	-0.098	-0.098	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.050	0.019	13.361	0.252	0.252	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.046	-0.032	14.394	-0.114	-0.114	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.060	0.038	14.974	0.241	0.241	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.020	0.007	16.323	-0.160	-0.160	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.024	-0.019	17.262	0.106	0.106	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.024	-0.003	19.766	-0.093	-0.093	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.016	0.011	17.662	0.103	0.103	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.008	0.010	18.063	-0.079	-0.079	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.886	0.947	19.644	-0.508	-0.508	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.017	0.012	17.196	-0.017	-0.017	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.059	-0.044	20.593	-0.067	-0.067	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.010	-0.007	21.210	-0.069	-0.069	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.056	-0.020	16.480	0.060	0.060	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.014	0.013	16.701	-0.104	-0.104	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.005	0.008	10.786	0.103	0.103	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.002	0.011	13.305	0.014	0.014	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.030	-0.015	12.082	0.109	0.109	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.007	0.003	6.746	-0.126	-0.126	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.002	7.932	0.200	0.200	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.046	-0.029	10.593	-0.221	-0.221	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.908	0.953	12.184	-0.256	-0.256	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.006	-0.013	13.350	-0.145	-0.145	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.903	0.959	17.031	-0.471	-0.471	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.000	-0.004	19.014	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.872	-0.944	21.771	0.561	0.561	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.055	-0.020	23.887	-0.060	-0.060	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.033	-0.005	23.646	0.054	0.054	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.022	-0.030	20.020	-0.076	-0.076	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.010	0.000	23.347	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.882	0.934	22.333	-0.825	-0.825	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.032	0.016	22.678	0.069	0.069	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.062	-0.020	22.113	-0.067	-0.067	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.876	0.866	24.836	-0.309	-0.309	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.035	-0.017	22.106	0.025	0.025	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.857	0.887	23.333	-0.340	-0.340	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.002	0.002	18.348	0.073	0.073	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.004	-0.003	20.802	-0.069	-0.069	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.836	0.894	13.898	0.481	0.481	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.021	0.002	17.202	-0.025	-0.025	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.062	0.027	18.998	-0.100	-0.100	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.003	-0.001	16.881	0.029	0.029	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.050	0.016	18.373	0.045	0.045	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.024	0.020	20.252	0.094	0.094	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.032	-0.035	19.619	-0.040	-0.040	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.012	0.007	13.417	0.053	0.053	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.034	0.016	17.584	-0.040	-0.040	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.004	0.007	11.016	0.087	0.087	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.004	0.010	13.325	-0.093	-0.093	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.033	0.037	9.534	0.438	0.438	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.033	-0.003	8.428	-0.796	-0.796	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.050	0.018	5.695	1.534	1.534	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.013	-0.003	7.021	-0.546	-0.546	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.030	0.017	8.820	-0.622	-0.622	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.053	-0.011	10.789	-0.566	-0.566	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.004	-0.029	11.416	0.361	0.361	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.062	-0.018	11.238	-0.151	-0.151	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.016	-0.004	13.126	-0.287	-0.287	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.018	-0.007	13.945	0.194	0.194	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.015	-0.006	10.016	-0.251	-0.251	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.024	0.023	16.497	0.144	0.144	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.032	-0.001	13.832	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.029	0.020	16.354	0.080	0.080	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.019	0.027	13.598	-0.215	-0.215	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.739	0.839	12.850	0.808	0.808	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.042	0.031	14.784	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.047	0.012	10.832	0.020	0.020	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.011	-0.004	10.754	-0.254	-0.254	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.003	-0.005	7.518	-0.217	-0.217	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.002	0.005	9.950	0.379	0.379	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.881	0.954	10.452	1.148	1.148	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.059	0.029	10.263	0.299	0.299	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.063	-0.038	8.692	-0.338	-0.338	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.020	0.012	4.692	0.325	0.552	-0.001	-0.011	-0.215	0.000
141	B	141	LEU	0	0.051	0.040	3.913	-1.871	-1.437	0.004	-0.099	-0.339	0.000
142	B	142	ASN	0	0.029	0.010	2.408	-2.745	2.274	2.726	-2.528	-5.217	-0.011
143	B	143	GLY	0	0.054	0.026	1.871	-6.571	-11.569	12.476	-3.867	-3.611	0.035
144	B	144	SER	0	-0.003	-0.011	2.631	-2.620	-3.796	1.259	1.708	-1.792	0.006
146	B	146	GLY	0	0.056	0.019	3.664	-4.275	-0.579	0.032	-1.900	-1.827	0.003
147	B	147	SER	0	-0.067	-0.034	6.622	-1.599	-1.599	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.009	-0.006	8.646	-0.402	-0.402	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.037	-0.029	12.044	-0.059	-0.059	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.019	-0.030	14.758	-0.055	-0.055	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.026	-0.008	18.406	-0.053	-0.053	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.040	-0.004	21.996	0.047	0.047	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.787	-0.883	24.792	0.222	0.222	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.011	-0.004	28.291	-0.006	-0.006	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.941	-0.967	28.194	0.343	0.343	0.000	0.000	0.000	0.000
156	B	156	CYS	-1	-0.877	-0.854	26.584	0.381	0.381	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.000	0.008	19.889	-0.016	-0.016	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.006	-0.011	22.369	0.009	0.009	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.042	0.013	16.528	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.021	0.012	17.313	-0.068	-0.068	0.000	0.000	0.000	0.000
161	B	161	TYR	0	0.002	0.024	8.004	-0.303	-0.303	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.035	0.037	8.658	0.387	0.387	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.029	-0.006	3.177	-1.696	-0.907	0.013	-0.139	-0.663	0.000
164	B	164	HIS	0	-0.026	-0.011	4.194	1.240	1.903	0.000	-0.086	-0.577	0.000
165	B	165	MET	0	-0.020	-0.013	2.221	-13.623	-7.481	9.390	-5.067	-10.465	-0.002
166	B	166	GLU	-1	-0.856	-0.890	2.074	-13.953	-11.866	7.434	-1.337	-8.184	0.007
167	B	167	LEU	0	0.005	-0.003	2.050	-26.089	-23.786	10.368	-5.325	-7.346	-0.067
168	B	168	PRO	0	0.032	0.006	2.379	1.416	1.987	0.549	0.021	-1.141	0.000
169	B	169	THR	0	-0.043	-0.031	5.555	0.620	0.620	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.074	0.035	8.120	0.357	0.357	0.000	0.000	0.000	0.000
171	B	171	VAL	0	0.004	0.020	6.445	0.746	0.746	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.018	0.001	5.374	-1.191	-1.191	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.055	0.023	5.604	0.299	0.299	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.037	0.000	6.834	0.107	0.107	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.024	0.003	8.145	-0.186	-0.186	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.748	-0.859	10.626	0.186	0.186	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.022	-0.023	13.344	0.112	0.112	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.927	-0.941	15.594	0.214	0.214	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.002	0.007	11.279	-0.028	-0.028	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.017	-0.020	10.827	-0.277	-0.277	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.030	0.000	4.335	-0.046	0.114	-0.001	-0.006	-0.152	0.000
182	B	182	TYR	0	-0.072	-0.025	10.233	0.094	0.094	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.051	0.019	10.145	-0.337	-0.337	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.036	-0.013	8.418	0.150	0.150	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.020	0.008	5.146	-0.157	-0.157	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.042	0.019	5.551	0.501	0.501	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.697	-0.773	2.207	-3.229	-2.271	1.764	-0.745	-1.977	0.001
188	B	188	ARG	1	0.885	0.928	2.525	-0.650	-0.100	2.893	-0.293	-3.150	-0.011
189	B	189	GLN	0	-0.010	0.002	2.531	-13.857	-6.454	4.347	-2.864	-8.885	-0.011
190	B	190	THR	0	0.009	-0.012	2.601	-2.401	-1.054	0.182	-0.227	-1.302	0.000
191	B	191	ALA	0	-0.021	-0.009	2.506	-2.694	-1.640	2.334	-1.060	-2.328	-0.012
192	B	192	GLN	0	0.044	0.032	2.244	-2.366	-0.500	2.179	-0.933	-3.112	-0.002
193	B	193	ALA	0	-0.008	0.000	2.880	-2.743	-1.231	0.258	-0.776	-0.995	-0.010
194	B	194	ALA	0	0.019	0.015	5.519	0.114	0.114	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.009	-0.007	7.353	0.223	0.223	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.004	-0.015	11.042	-0.110	-0.110	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.776	-0.867	13.161	-1.024	-1.024	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.013	-0.007	14.811	0.053	0.053	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.033	-0.015	18.337	-0.022	-0.022	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.032	-0.001	18.716	0.035	0.035	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.036	-0.029	22.272	0.033	0.033	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.016	0.003	25.638	0.027	0.027	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.015	0.007	22.352	0.060	0.060	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.016	0.029	24.842	0.029	0.029	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.003	27.222	0.026	0.026	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.033	0.024	28.958	0.022	0.022	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.009	-0.002	27.881	0.015	0.015	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.009	-0.002	29.918	0.014	0.014	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.012	-0.034	32.670	0.010	0.010	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.034	0.021	31.898	0.015	0.015	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.017	-0.006	33.372	0.016	0.016	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.018	-0.002	34.900	0.010	0.010	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.023	-0.004	36.135	0.008	0.008	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.086	-0.055	34.588	0.024	0.024	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.002	0.010	37.641	0.003	0.003	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.860	-0.928	35.209	-0.086	-0.086	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.993	0.974	37.885	0.046	0.046	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.050	-0.028	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.019	0.011	35.664	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.024	0.004	37.802	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.001	0.006	38.770	0.009	0.009	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.960	0.970	42.093	0.106	0.106	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.072	-0.028	40.520	0.007	0.007	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.049	0.001	41.126	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.059	-0.048	36.432	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.025	0.006	38.960	0.005	0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.077	0.030	33.711	-0.008	-0.008	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.000	-0.008	34.318	-0.017	-0.017	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.848	-0.899	34.784	-0.194	-0.194	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.045	0.027	30.140	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.032	0.006	30.424	-0.025	-0.025	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.033	-0.006	29.905	-0.023	-0.023	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.011	-0.002	30.700	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.006	0.000	27.596	-0.023	-0.023	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.042	0.021	23.720	-0.033	-0.033	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.878	0.963	25.143	0.358	0.358	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.032	-0.023	24.932	-0.018	-0.018	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.024	-0.001	19.000	0.013	0.013	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.028	-0.010	21.499	-0.023	-0.023	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.877	-0.934	20.728	-0.446	-0.446	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.036	0.002	24.042	0.031	0.031	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.011	-0.012	27.501	0.003	0.003	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.036	-0.007	29.173	0.013	0.013	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.025	-0.009	31.805	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.851	-0.919	31.168	-0.132	-0.132	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.000	0.002	26.240	0.021	0.021	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.043	-0.022	31.327	0.010	0.010	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.834	-0.906	34.828	-0.076	-0.076	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.038	-0.014	29.630	0.015	0.015	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.058	-0.026	31.064	0.015	0.015	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.043	0.032	34.493	0.005	0.005	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.005	-0.013	36.259	0.004	0.004	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.026	0.020	32.803	0.005	0.005	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.049	-0.036	37.335	0.001	0.001	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.026	-0.022	39.417	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.056	-0.015	38.514	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.047	-0.040	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.003	0.010	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.044	-0.009	39.887	-0.004	-0.004	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.067	0.061	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.064	0.023	34.909	-0.007	-0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.003	-0.004	36.646	-0.012	-0.012	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.812	-0.898	38.502	-0.104	-0.104	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.037	-0.004	34.470	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.054	-0.032	33.898	-0.015	-0.015	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.025	0.024	34.728	-0.015	-0.015	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.005	-0.010	36.434	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.004	-0.003	28.748	-0.007	-0.007	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.866	0.947	31.886	0.171	0.171	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.894	-0.953	33.457	-0.186	-0.186	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.037	-0.008	31.318	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.044	-0.014	26.948	-0.017	-0.017	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.050	-0.025	30.088	-0.015	-0.015	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.062	-0.039	32.725	-0.004	-0.004	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.006	0.015	30.657	0.002	0.002	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.013	-0.008	29.544	0.009	0.009	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.060	-0.035	32.629	0.022	0.022	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.032	0.019	32.511	0.013	0.013	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.896	0.974	33.512	0.124	0.124	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.032	0.008	31.098	-0.017	-0.017	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.039	0.002	31.166	0.014	0.014	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.019	-0.008	30.356	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.042	-0.009	29.519	0.008	0.008	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.018	-0.024	25.451	-0.010	-0.010	0.000	0.000	0.000	0.000
285	B	285	ALA	0	-0.012	-0.009	27.397	0.007	0.007	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.001	-0.010	22.031	-0.026	-0.026	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.018	0.000	25.367	0.034	0.034	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.802	-0.842	23.167	-0.296	-0.296	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.732	-0.828	20.293	-0.477	-0.477	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.762	-0.844	17.133	-0.471	-0.471	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.049	-0.027	21.783	0.069	0.069	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.016	0.013	24.001	-0.013	-0.013	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.056	-0.002	26.344	0.024	0.024	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.003	0.012	27.170	0.019	0.019	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.742	-0.798	24.505	0.069	0.069	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.019	0.002	27.730	0.020	0.020	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.031	0.014	30.764	0.011	0.011	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.893	0.953	25.282	-0.204	-0.204	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.046	-0.046	27.123	0.016	0.016	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.138	-0.068	31.815	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.902	-0.927	34.785	0.073	0.073	0.000	0.000	0.000	0.000
303	B	501	HOH	0	-0.009	-0.031	2.400	0.704	1.279	2.891	-1.282	-2.184	-0.011
304	B	510	HOH	0	0.001	-0.019	20.915	0.025	0.025	0.000	0.000	0.000	0.000
305	B	513	HOH	0	-0.030	-0.053	3.149	-0.170	0.174	0.020	-0.160	-0.205	0.000
306	B	515	HOH	0	-0.038	-0.038	17.850	0.021	0.021	0.000	0.000	0.000	0.000
307	B	522	HOH	0	0.010	0.007	2.010	-0.762	-0.181	2.694	-1.414	-1.861	0.000
308	B	526	HOH	0	0.008	0.001	23.882	0.005	0.005	0.000	0.000	0.000	0.000
309	B	531	HOH	0	-0.009	-0.026	11.422	0.045	0.045	0.000	0.000	0.000	0.000
310	B	533	HOH	0	0.011	0.001	20.656	-0.021	-0.021	0.000	0.000	0.000	0.000
311	B	537	HOH	0	-0.056	-0.049	5.723	-0.006	-0.006	0.000	0.000	0.000	0.000
312	B	539	HOH	0	-0.064	-0.046	10.467	0.029	0.029	0.000	0.000	0.000	0.000
313	B	540	HOH	0	-0.031	-0.031	11.963	-0.048	-0.048	0.000	0.000	0.000	0.000
314	B	544	HOH	0	-0.020	-0.012	10.075	0.102	0.102	0.000	0.000	0.000	0.000
315	B	549	HOH	0	-0.011	-0.003	22.162	0.012	0.012	0.000	0.000	0.000	0.000
316	B	550	HOH	0	-0.025	-0.044	25.477	0.003	0.003	0.000	0.000	0.000	0.000
317	B	554	HOH	0	-0.010	-0.022	17.010	0.022	0.022	0.000	0.000	0.000	0.000
318	B	556	HOH	0	-0.024	-0.035	17.989	0.018	0.018	0.000	0.000	0.000	0.000
319	B	557	HOH	0	-0.042	-0.027	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	558	HOH	0	-0.038	-0.049	15.155	-0.030	-0.030	0.000	0.000	0.000	0.000
321	B	563	HOH	0	-0.058	-0.053	23.388	0.007	0.007	0.000	0.000	0.000	0.000
322	B	564	HOH	0	-0.031	-0.027	16.664	0.019	0.019	0.000	0.000	0.000	0.000
323	B	573	HOH	0	-0.031	-0.026	38.311	-0.004	-0.004	0.000	0.000	0.000	0.000
324	B	574	HOH	0	-0.025	-0.032	9.392	-0.028	-0.028	0.000	0.000	0.000	0.000
325	B	575	HOH	0	-0.031	-0.038	3.971	0.542	0.608	0.000	-0.010	-0.056	0.000
326	B	577	HOH	0	-0.047	-0.048	34.171	0.001	0.001	0.000	0.000	0.000	0.000
327	B	578	HOH	0	-0.029	-0.031	18.824	-0.028	-0.028	0.000	0.000	0.000	0.000
328	B	583	HOH	0	-0.011	-0.019	10.001	-0.074	-0.074	0.000	0.000	0.000	0.000
329	B	585	HOH	0	-0.002	-0.013	10.254	0.088	0.088	0.000	0.000	0.000	0.000
330	B	586	HOH	0	-0.002	-0.024	6.500	-0.030	-0.030	0.000	0.000	0.000	0.000
331	B	588	HOH	0	-0.014	-0.022	22.630	-0.021	-0.021	0.000	0.000	0.000	0.000
332	B	589	HOH	0	0.003	-0.010	24.900	0.009	0.009	0.000	0.000	0.000	0.000
333	B	597	HOH	0	0.007	-0.006	16.645	0.027	0.027	0.000	0.000	0.000	0.000
334	B	604	HOH	0	-0.011	-0.014	22.696	0.025	0.025	0.000	0.000	0.000	0.000
335	B	605	HOH	0	-0.022	-0.013	15.303	0.032	0.032	0.000	0.000	0.000	0.000
336	B	607	HOH	0	0.022	0.012	15.082	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	610	HOH	0	-0.013	-0.017	8.342	0.129	0.129	0.000	0.000	0.000	0.000
338	B	614	HOH	0	-0.024	-0.010	25.913	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	616	HOH	0	-0.024	-0.025	11.270	-0.078	-0.078	0.000	0.000	0.000	0.000
340	B	620	HOH	0	-0.003	-0.012	23.773	0.007	0.007	0.000	0.000	0.000	0.000
341	B	622	HOH	0	0.006	-0.002	9.857	0.018	0.018	0.000	0.000	0.000	0.000
342	B	624	HOH	0	-0.027	-0.023	19.971	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	634	HOH	0	0.024	0.014	21.982	0.022	0.022	0.000	0.000	0.000	0.000
344	B	639	HOH	0	-0.023	-0.028	26.589	-0.009	-0.009	0.000	0.000	0.000	0.000
345	B	641	HOH	0	-0.017	-0.025	1.743	-11.820	-16.796	15.086	-5.616	-4.494	0.026
346	B	644	HOH	0	-0.012	-0.016	20.123	0.002	0.002	0.000	0.000	0.000	0.000
347	B	648	HOH	0	-0.003	-0.014	8.589	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	673	HOH	0	0.048	0.033	9.287	-0.057	-0.057	0.000	0.000	0.000	0.000
349	B	683	HOH	0	0.004	-0.001	16.228	0.018	0.018	0.000	0.000	0.000	0.000
350	B	695	HOH	0	0.049	0.030	22.516	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(B:401:HU5 )