FMO DATABASE

FMODB ID: N3QVQ

Calculation Name: 5RH5-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-(5-tert-butyl-1,2-oxazol-3-yl)-n-[(1r)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ligand 3-letter code: UHV

PDB ID: 5RH5

Chain ID: A

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:

Apendix: None

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	341
LigandResidueName	UHV
LigandFragmentNumber	305
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4530123.652068
FMO2-HF: Nuclear repulsion	4404768.138637
FMO2-HF: Total energy	-125355.513431
FMO2-MP2: Total energy	-125708.465315

3D Structure

Snapshot

Ligand structure

UHV

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-108.9703	-74.2829	71.7334	-28.7913	-77.6295	-0.0155

Interactive mode: IFIE and PIEDA for fragment #305(A:1001:UHV )

Summations of interaction energy for fragment #305(A:1001:UHV )

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.
-108.608	-73.87	71.732	-28.794	-77.674	0.015

Interaction energy analysis for fragmet #305(A:1001:UHV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.071

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	A	1	SER	1	0.828	0.903	33.684	-0.081	-0.081	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.054	0.038	30.582	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.031	0.010	25.284	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.957	0.970	22.698	-0.092	-0.092	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.957	16.508	-0.159	-0.159	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.002	19.865	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.027	17.296	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.009	19.216	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	-0.001	19.898	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.028	17.852	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.031	19.712	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.884	0.940	21.500	-0.308	-0.308	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.034	15.877	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.793	-0.872	16.917	0.652	0.652	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.040	-0.006	17.598	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	-0.015	17.006	-0.068	-0.068	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.007	11.041	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.007	0.006	12.283	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.036	-0.003	9.874	0.199	0.199	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	-0.004	8.394	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.009	8.000	0.458	0.458	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.009	9.107	-0.317	-0.317	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.001	9.907	0.090	0.090	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.017	-0.009	9.292	-0.090	-0.090	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.047	0.005	4.407	0.345	0.449	-0.001	-0.016	-0.087	0.000
26	A	26	THR	0	0.007	-0.016	6.231	-0.506	-0.506	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.030	2.555	0.691	1.537	0.568	-0.530	-0.885	-0.003
28	A	28	ASN	0	-0.065	-0.036	4.900	-1.196	-1.141	-0.001	-0.011	-0.042	0.000
29	A	29	GLY	0	0.037	0.015	7.462	-0.197	-0.197	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.007	10.190	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.018	13.409	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.017	0.001	16.569	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.759	-0.857	19.599	0.263	0.263	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.900	21.538	0.263	0.263	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.010	17.000	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.003	12.498	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.003	0.003	12.952	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.002	7.798	0.223	0.223	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.031	0.026	5.054	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.897	6.382	1.446	1.446	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.044	-0.018	1.793	-2.954	-1.647	9.379	-2.451	-8.235	-0.006
42	A	42	VAL	0	-0.001	-0.001	4.287	0.374	0.615	-0.001	-0.032	-0.208	0.000
43	A	43	ILE	0	-0.047	-0.036	6.320	0.342	0.342	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.021	3.590	-0.433	-0.079	0.009	-0.042	-0.321	0.000
45	A	45	THR	0	-0.037	-0.044	5.948	0.478	0.478	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.040	-0.048	5.622	0.208	0.208	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.856	-0.915	6.651	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.890	6.003	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.009	2.188	-2.105	-0.238	4.428	-0.948	-5.347	0.005
50	A	50	LEU	0	0.008	0.015	3.483	-1.256	-0.949	0.001	0.139	-0.448	0.000
51	A	51	ASN	0	-0.043	-0.023	6.429	-0.285	-0.285	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.033	3.873	0.167	0.331	0.000	-0.016	-0.148	0.000
53	A	53	ASN	0	0.001	-0.003	7.083	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.040	3.172	-0.369	0.401	0.043	-0.231	-0.582	-0.001
55	A	55	GLU	-1	-0.849	-0.933	9.412	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.935	12.898	-0.189	-0.189	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.048	-0.031	7.782	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.012	11.747	0.106	0.106	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.016	13.276	0.070	0.070	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.793	0.897	14.995	0.140	0.140	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.960	10.694	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.013	0.004	15.975	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	0.007	17.779	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.074	0.055	17.909	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.014	15.474	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.018	0.015	11.541	0.071	0.071	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.019	13.119	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.017	0.010	12.652	0.128	0.128	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.032	-0.016	13.793	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.029	14.656	0.111	0.111	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.011	16.880	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.018	17.698	0.096	0.096	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.026	-0.002	20.038	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.005	0.003	16.027	0.067	0.067	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.004	17.262	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.913	0.962	19.013	-0.259	-0.259	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.012	16.244	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.025	19.621	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.017	-0.009	20.467	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.020	15.719	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.001	16.737	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.025	11.160	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.001	0.020	13.422	0.032	0.032	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.047	-0.032	11.985	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.005	6.620	-0.120	-0.120	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.025	0.029	7.842	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.009	10.126	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.942	12.272	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.016	12.155	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.913	16.232	-0.177	-0.177	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.013	-0.003	17.900	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.942	20.664	0.274	0.274	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.015	22.865	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	0.002	22.453	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.012	19.532	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	0.016	22.481	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.858	0.926	21.499	-0.514	-0.514	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.020	22.148	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	0.002	21.808	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.895	0.915	24.499	-0.220	-0.220	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.050	21.195	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.966	0.979	22.969	-0.249	-0.249	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.021	18.022	0.052	0.052	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.020	-0.019	19.924	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.907	14.094	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.022	16.219	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.015	19.216	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.006	18.747	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	-0.002	18.980	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.007	20.091	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.036	17.638	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.030	-0.008	11.981	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.018	15.468	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.005	8.967	0.065	0.065	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.011	12.438	-0.134	-0.134	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.015	0.013	8.224	0.254	0.254	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	-0.004	9.161	-0.520	-0.520	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.069	0.037	6.204	0.718	0.718	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.010	7.501	-0.306	-0.306	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.061	0.029	9.187	-0.359	-0.359	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.014	11.193	-0.301	-0.301	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.019	11.933	0.208	0.208	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.033	11.110	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.003	12.682	-0.191	-0.191	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.005	12.796	0.162	0.162	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.000	7.199	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.016	13.998	0.139	0.139	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.000	11.177	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.008	13.893	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.030	13.153	0.057	0.057	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.832	13.462	-0.239	-0.239	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.010	16.130	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.043	0.008	13.944	0.066	0.066	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.015	13.885	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.001	10.572	0.090	0.090	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.015	8.267	-0.158	-0.158	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.940	8.601	0.129	0.129	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.007	6.975	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.027	6.202	-0.711	-0.711	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.006	2.290	-0.208	0.927	1.398	-0.860	-1.673	0.004
141	A	141	LEU	0	0.060	0.037	2.397	-8.774	-7.132	3.019	-1.580	-3.081	-0.016
142	A	142	ASN	0	0.038	0.013	2.317	-3.409	1.391	4.669	-3.084	-6.384	0.001
143	A	143	GLY	0	0.034	0.014	2.130	-8.029	-7.228	2.132	-0.365	-2.568	0.015
144	A	144	SER	0	-0.019	-0.017	3.244	-2.856	-1.943	0.069	-0.035	-0.947	0.001
146	A	146	GLY	0	0.077	0.018	3.886	-0.293	0.464	-0.006	-0.184	-0.567	-0.001
147	A	147	SER	0	-0.042	-0.020	6.876	-0.497	-0.497	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.006	9.168	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.009	-0.016	12.123	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.034	13.790	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.017	-0.005	17.505	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.019	20.761	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.949	23.846	0.191	0.191	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.026	27.471	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.893	-0.934	28.323	0.250	0.250	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.001	25.913	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	0.005	20.208	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.003	22.072	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.045	0.014	16.479	0.033	0.033	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	-0.003	15.694	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.021	6.922	-0.494	-0.494	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.041	8.695	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.013	-0.029	1.840	-15.969	-23.230	16.575	-4.615	-4.698	0.040
164	A	164	HIS	0	-0.023	-0.013	3.760	-1.961	-1.422	0.005	-0.103	-0.440	0.000
165	A	165	MET	0	-0.025	-0.026	2.116	-14.323	-8.172	4.918	-3.546	-7.523	-0.011
166	A	166	GLU	-1	-0.846	-0.904	1.992	-28.068	-22.037	9.693	-4.646	-11.078	0.004
167	A	167	LEU	0	-0.012	0.002	3.090	-1.079	1.440	2.487	-1.377	-3.629	-0.009
168	A	168	PRO	0	-0.007	-0.024	2.444	-6.957	-3.856	2.977	-1.665	-4.413	0.012
169	A	169	THR	0	-0.039	-0.025	3.263	-0.543	-0.599	0.029	0.295	-0.267	0.000
170	A	170	GLY	0	0.016	0.023	5.091	0.113	0.113	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	0.000	6.755	0.086	0.086	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.028	3.219	0.897	2.106	0.092	-0.354	-0.947	0.000
173	A	173	ALA	0	0.026	0.013	6.316	-1.113	-1.113	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.040	0.000	6.625	0.901	0.901	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.006	8.090	-0.322	-0.322	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.750	-0.854	10.535	0.355	0.355	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.035	12.757	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.938	14.837	0.073	0.073	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.005	11.090	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.025	-0.022	10.499	-0.132	-0.132	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.072	0.023	4.394	-0.055	0.076	-0.001	-0.008	-0.122	0.000
182	A	182	TYR	0	-0.062	-0.018	10.572	-0.101	-0.101	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.046	0.007	11.400	0.072	0.072	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.028	11.524	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.040	-0.006	7.353	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.025	0.012	6.357	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.676	-0.774	2.276	-2.895	-2.220	1.110	-0.411	-1.373	0.001
188	A	188	ARG	1	0.858	0.933	2.452	-1.202	0.267	1.229	-0.513	-2.185	-0.008
189	A	189	GLN	0	0.028	0.014	2.108	-2.924	-0.942	5.680	-1.053	-6.608	0.001
190	A	190	THR	0	0.001	-0.011	2.863	0.337	0.797	0.314	0.401	-1.176	-0.003
191	A	191	ALA	0	-0.012	-0.008	2.735	-3.395	-1.982	0.919	-0.927	-1.406	-0.011
192	A	192	GLN	0	0.014	0.010	3.948	0.766	1.028	-0.001	-0.022	-0.240	0.000
193	A	193	ALA	0	0.016	0.018	5.842	0.398	0.398	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.024	8.150	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.009	10.937	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.015	14.502	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.810	-0.877	15.481	0.073	0.073	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.045	17.482	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.014	20.343	0.022	0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.003	18.730	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.035	23.086	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.014	25.976	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.010	21.258	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.028	24.631	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.002	26.403	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.020	27.036	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.030	-0.024	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.004	27.707	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.031	30.915	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.019	29.007	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.002	30.517	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.027	-0.005	32.004	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.022	33.378	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.052	31.652	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.013	0.004	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.865	-0.927	32.366	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.975	0.962	35.133	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.011	32.473	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.002	33.356	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.008	36.664	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.018	0.016	39.031	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.946	41.573	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.009	41.282	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.005	41.710	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.046	37.854	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.042	0.025	40.731	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.033	35.417	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.013	0.002	36.908	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.867	37.642	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.014	31.086	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	-0.003	33.121	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.011	32.735	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.011	33.052	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.002	29.915	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.006	28.325	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.962	27.903	0.071	0.071	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.020	27.465	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.008	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.012	23.980	0.014	0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.875	-0.898	23.632	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.001	26.400	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	-0.005	29.434	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.006	-0.035	31.184	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.018	-0.040	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.881	32.065	0.044	0.044	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.022	0.017	28.181	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.008	31.826	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.912	35.132	0.043	0.043	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.029	29.464	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.016	30.260	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.028	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.012	34.717	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.022	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.026	35.424	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.022	38.126	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.014	36.020	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.054	36.528	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.016	39.669	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.031	0.002	38.324	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.060	0.048	39.198	0.005	0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.017	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.012	36.868	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.759	-0.827	39.003	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.008	33.854	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.032	34.410	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.017	35.462	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.010	35.972	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.000	29.206	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.926	32.827	0.020	0.020	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.889	-0.954	34.970	-0.038	-0.038	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.001	31.344	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.021	28.443	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.062	-0.032	31.797	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.038	34.889	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.018	31.482	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.016	28.070	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.028	32.248	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.016	31.997	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.946	32.919	0.040	0.040	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.004	28.699	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.006	28.812	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.035	-0.013	27.455	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.003	26.615	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.012	-0.022	22.860	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.002	24.993	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.010	20.330	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.012	24.925	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.775	-0.830	20.444	0.006	0.006	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.816	19.427	0.085	0.085	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.800	-0.892	15.152	0.271	0.271	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.008	19.488	0.037	0.037	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.002	0.002	22.127	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.037	-0.006	24.497	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.011	26.329	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.700	-0.774	22.200	0.253	0.253	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.000	0.005	25.636	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.032	28.257	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.897	0.967	23.661	-0.240	-0.240	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.022	-0.033	24.335	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.047	28.530	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.057	31.906	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	0.002	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.034	29.612	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.929	-0.956	29.226	0.231	0.231	0.000	0.000	0.000	0.000
306	A	1107	HOH	0	-0.007	-0.018	18.133	0.016	0.016	0.000	0.000	0.000	0.000
307	A	1110	HOH	0	-0.059	-0.055	21.793	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	1112	HOH	0	-0.038	-0.031	21.653	0.011	0.011	0.000	0.000	0.000	0.000
309	A	1115	HOH	0	0.024	0.008	17.263	0.021	0.021	0.000	0.000	0.000	0.000
310	A	1122	HOH	0	-0.038	-0.041	24.779	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	1127	HOH	0	-0.021	-0.035	20.215	0.009	0.009	0.000	0.000	0.000	0.000
312	A	1129	HOH	0	-0.029	-0.034	43.286	0.002	0.002	0.000	0.000	0.000	0.000
313	A	1133	HOH	0	-0.011	-0.018	22.032	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	1140	HOH	0	-0.005	-0.010	12.519	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	1144	HOH	0	-0.021	-0.016	24.402	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	1150	HOH	0	-0.017	-0.028	10.270	0.135	0.135	0.000	0.000	0.000	0.000
317	A	1160	HOH	0	-0.007	0.004	18.287	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	1162	HOH	0	-0.028	-0.027	4.509	-0.001	0.049	0.000	-0.004	-0.046	0.000
319	A	1165	HOH	0	-0.013	-0.014	23.100	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1168	HOH	0	-0.044	-0.035	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1171	HOH	0	-0.041	-0.047	12.914	0.021	0.021	0.000	0.000	0.000	0.000
322	A	1173	HOH	0	-0.006	-0.004	12.421	0.024	0.024	0.000	0.000	0.000	0.000
323	A	1178	HOH	0	-0.021	-0.024	19.732	0.006	0.006	0.000	0.000	0.000	0.000
324	A	1179	HOH	0	-0.023	-0.022	20.256	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	1183	HOH	0	-0.022	-0.044	23.541	0.009	0.009	0.000	0.000	0.000	0.000
326	A	1186	HOH	0	-0.011	-0.013	20.982	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	1187	HOH	0	0.021	-0.001	17.535	0.018	0.018	0.000	0.000	0.000	0.000
328	A	1188	HOH	0	-0.074	-0.047	21.315	-0.024	-0.024	0.000	0.000	0.000	0.000
329	A	1189	HOH	0	0.018	-0.005	22.303	0.005	0.005	0.000	0.000	0.000	0.000
330	A	1194	HOH	0	0.002	-0.011	19.929	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	1200	HOH	0	-0.007	-0.046	6.436	0.062	0.062	0.000	0.000	0.000	0.000
332	A	1218	HOH	0	-0.014	-0.017	10.953	0.045	0.045	0.000	0.000	0.000	0.000
333	A	1220	HOH	0	-0.016	-0.014	43.404	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1222	HOH	0	-0.015	-0.019	22.048	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	1225	HOH	0	-0.024	-0.025	8.538	0.057	0.057	0.000	0.000	0.000	0.000
336	A	1230	HOH	0	-0.003	-0.006	24.250	0.007	0.007	0.000	0.000	0.000	0.000
337	A	1257	HOH	0	-0.005	-0.020	41.345	0.001	0.001	0.000	0.000	0.000	0.000
338	A	1266	HOH	0	0.012	-0.002	40.651	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1267	HOH	0	-0.008	-0.014	27.667	0.003	0.003	0.000	0.000	0.000	0.000
340	A	1335	HOH	0	-0.003	-0.003	22.912	0.009	0.009	0.000	0.000	0.000	0.000
341	A	1362	HOH	0	0.035	0.028	40.308	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:1001:UHV )