FMO DATABASE

FMODB ID: GQGL1

Calculation Name: 5RH7-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-(5-tert-butyl-1h-pyrazol-3-yl)-n-[(1r)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ligand 3-letter code: UJ1

PDB ID: 5RH7

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:

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
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4530160.667122
FMO2-HF: Nuclear repulsion	4404860.710015
FMO2-HF: Total energy	-125299.957107
FMO2-MP2: Total energy	-125652.87115

3D Structure

Snapshot

Ligand structure

UJ1

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.
-118.2881	-95.4575	93.1193	-35.6848	-80.2651	0.0579

Interactive mode: IFIE and PIEDA for fragment #305(A:405:UJ1 )

Summations of interaction energy for fragment #305(A:405:UJ1 )

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.
-117.951	-95.078	93.12	-35.687	-80.304	-0.057

Interaction energy analysis for fragmet #305(A:405:UJ1 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.113 / q_NPA : -0.149

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	0.832	0.906	33.713	-0.184	-0.184	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.049	0.038	30.610	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.010	25.291	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.959	0.969	22.875	-0.254	-0.254	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.963	16.557	-0.457	-0.457	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.005	19.967	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.030	0.022	17.247	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.008	19.181	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.003	19.893	0.052	0.052	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.007	-0.029	17.787	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.025	19.610	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.946	21.313	-0.466	-0.466	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.033	15.704	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.869	16.733	0.906	0.906	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.038	-0.005	17.447	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.044	-0.017	16.824	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.003	10.884	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.007	12.207	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.027	-0.013	9.742	0.267	0.267	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.010	8.279	-0.338	-0.338	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.037	0.029	7.908	0.505	0.505	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	0.003	9.158	-0.305	-0.305	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.009	-0.002	9.997	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.012	9.392	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.054	0.002	4.386	0.464	0.561	-0.001	-0.013	-0.083	0.000
26	A	26	THR	0	0.003	-0.020	6.163	-0.412	-0.412	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.060	-0.028	2.488	1.013	1.866	0.784	-0.644	-0.993	-0.003
28	A	28	ASN	0	-0.063	-0.036	4.797	-1.618	-1.554	-0.001	-0.014	-0.049	0.000
29	A	29	GLY	0	0.037	0.016	7.270	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.003	10.020	0.065	0.065	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.020	13.204	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.002	16.379	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.743	-0.846	19.389	0.363	0.363	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.869	-0.907	21.299	0.315	0.315	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.013	0.012	16.902	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.005	12.364	0.075	0.075	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.000	12.793	-0.118	-0.118	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.002	7.650	0.259	0.259	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.031	4.911	-0.181	-0.181	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.873	0.900	6.438	1.480	1.480	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.007	1.790	-3.251	-2.372	10.241	-2.715	-8.406	-0.005
42	A	42	VAL	0	-0.003	-0.004	4.168	-0.294	-0.026	-0.001	-0.046	-0.221	0.000
43	A	43	ILE	0	-0.055	-0.041	6.272	0.254	0.254	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.029	3.753	-0.365	-0.007	0.008	-0.058	-0.308	0.000
45	A	45	THR	0	-0.020	-0.023	5.910	0.361	0.361	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.046	-0.007	4.987	-0.870	-0.870	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.889	-0.930	6.018	-1.742	-1.742	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.914	6.123	-2.813	-2.813	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.098	0.104	2.111	-9.076	-18.971	27.313	-7.747	-9.671	-0.069
50	A	50	LEU	0	0.002	0.014	3.739	-0.073	0.391	0.005	-0.026	-0.444	0.000
51	A	51	ASN	0	-0.102	-0.063	6.358	0.494	0.494	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.052	4.020	0.368	0.516	-0.001	-0.011	-0.135	0.000
53	A	53	ASN	0	-0.009	-0.001	7.245	0.175	0.175	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.044	3.246	-0.737	0.107	0.043	-0.270	-0.617	-0.002
55	A	55	GLU	-1	-0.841	-0.931	9.332	-0.349	-0.349	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.859	-0.936	13.033	-0.522	-0.522	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.027	7.652	0.113	0.113	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	-0.010	11.662	0.113	0.113	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.016	13.098	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.789	0.895	14.967	0.525	0.525	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.848	0.955	10.526	0.670	0.670	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.011	15.904	0.014	0.014	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.004	-0.003	17.579	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.041	17.837	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.013	0.001	15.388	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.019	11.449	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	-0.020	13.032	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.009	12.646	0.153	0.153	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.015	13.747	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.029	14.596	0.152	0.152	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.011	16.806	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.013	17.746	0.099	0.099	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.029	-0.004	19.983	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	-0.001	15.907	0.086	0.086	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	0.002	17.177	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.966	18.917	-0.254	-0.254	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.038	0.025	16.140	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.032	-0.026	19.516	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.006	20.360	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.021	15.702	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.003	16.852	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.006	0.022	11.053	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.017	13.551	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.051	-0.032	12.103	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.042	0.000	6.757	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.024	7.944	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.007	9.985	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.941	12.366	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.014	12.085	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.915	16.102	-0.182	-0.182	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.005	17.713	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.942	20.484	0.287	0.287	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.018	22.647	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.000	22.257	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.011	19.406	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.004	22.337	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.853	0.923	21.352	-0.659	-0.659	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.047	0.046	22.048	0.063	0.063	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.043	-0.004	21.634	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.914	24.363	-0.337	-0.337	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.049	21.024	0.050	0.050	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.977	22.749	-0.427	-0.427	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.017	17.884	0.076	0.076	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.015	19.921	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.903	14.218	-0.384	-0.384	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.024	16.240	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.014	19.262	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.006	18.852	0.052	0.052	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.002	19.041	-0.062	-0.062	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.021	-0.005	20.134	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.035	17.646	0.076	0.076	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.031	-0.015	11.853	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.025	0.015	15.376	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.004	8.905	0.072	0.072	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.008	12.369	-0.183	-0.183	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.012	0.011	8.223	0.318	0.318	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.007	9.072	-0.678	-0.678	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.034	6.083	1.001	1.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.014	-0.012	7.454	-0.379	-0.379	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.017	9.111	-0.437	-0.437	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.056	-0.010	11.130	-0.356	-0.356	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	11.864	0.272	0.272	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.031	11.147	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.003	12.735	-0.226	-0.226	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.013	-0.003	12.809	0.205	0.205	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.001	7.134	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.005	0.011	13.963	0.181	0.181	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.004	11.275	0.042	0.042	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.037	0.010	13.978	-0.074	-0.074	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.036	13.147	0.105	0.105	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.832	13.539	-0.608	-0.608	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.008	16.179	0.046	0.046	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.014	14.381	0.103	0.103	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.010	-0.005	14.032	0.034	0.034	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.005	0.007	10.665	0.147	0.147	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.019	8.443	-0.265	-0.265	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.939	8.667	-0.105	-0.105	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.015	6.950	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.029	6.172	-0.747	-0.747	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.007	2.336	-0.418	0.700	1.470	-0.850	-1.738	0.005
141	A	141	LEU	0	0.060	0.038	2.455	-8.571	-6.683	2.665	-1.523	-3.030	-0.015
142	A	142	ASN	0	0.038	0.013	2.302	-3.238	1.840	5.567	-3.403	-7.241	0.000
143	A	143	GLY	0	0.037	0.019	2.245	-9.111	-8.292	1.850	0.004	-2.674	0.018
144	A	144	SER	0	-0.021	-0.019	3.363	-3.494	-2.268	0.103	-0.269	-1.058	0.002
146	A	146	GLY	0	0.073	0.015	3.859	-0.455	0.191	-0.007	-0.081	-0.558	0.000
147	A	147	SER	0	-0.044	-0.023	6.767	-0.728	-0.728	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.008	9.025	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.010	-0.013	12.049	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.026	13.760	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.017	-0.010	17.485	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.057	-0.020	20.741	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.934	-0.953	23.842	0.335	0.335	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.069	0.027	27.440	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.885	-0.929	28.292	0.378	0.378	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.001	25.713	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.002	20.058	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	-0.007	21.995	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.035	0.013	16.301	0.057	0.057	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.001	-0.001	15.674	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.035	0.019	6.989	-0.505	-0.505	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.042	8.563	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.019	-0.022	1.848	-16.490	-23.423	16.094	-4.502	-4.659	0.040
164	A	164	HIS	0	-0.024	-0.024	3.730	-1.923	-1.385	0.004	-0.115	-0.427	0.000
165	A	165	MET	0	0.005	-0.011	2.129	-14.219	-7.404	4.933	-3.489	-8.259	-0.013
166	A	166	GLU	-1	-0.831	-0.900	1.921	-29.213	-23.573	13.830	-6.385	-13.084	-0.008
167	A	167	LEU	0	-0.002	0.004	3.372	-0.531	2.253	1.336	-1.099	-3.021	-0.004
168	A	168	PRO	0	0.000	-0.023	2.263	-4.362	-2.458	1.316	-0.703	-2.517	0.001
169	A	169	THR	0	-0.043	-0.022	3.432	-0.262	-0.300	0.040	0.253	-0.254	0.000
170	A	170	GLY	0	0.014	0.018	4.815	0.191	0.191	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	0.002	5.990	0.208	0.208	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.033	3.165	1.174	2.347	0.075	-0.325	-0.922	0.000
173	A	173	ALA	0	0.035	0.014	6.411	-1.403	-1.403	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.001	6.685	1.196	1.196	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.000	8.123	-0.412	-0.412	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.758	-0.857	10.677	0.698	0.698	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.041	12.843	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.907	-0.934	14.911	0.200	0.200	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.002	11.118	-0.123	-0.123	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.018	10.586	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.063	0.013	4.542	0.005	0.128	-0.001	-0.006	-0.116	0.000
182	A	182	TYR	0	-0.064	-0.019	10.710	-0.213	-0.213	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.005	11.510	0.153	0.153	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.027	12.796	-0.054	-0.054	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.035	-0.004	7.416	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.016	6.472	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.768	2.310	-2.390	-1.748	1.057	-0.393	-1.306	0.001
188	A	188	ARG	1	0.891	0.948	2.864	-1.808	-0.583	0.509	-0.070	-1.664	-0.005
189	A	189	GLN	0	0.027	0.010	2.399	-4.206	-0.447	3.850	-1.371	-6.237	0.000
190	A	190	THR	0	-0.017	-0.023	3.522	-0.202	0.038	0.041	0.187	-0.470	0.000
191	A	191	ALA	0	-0.017	-0.009	5.076	0.215	0.318	-0.001	-0.001	-0.101	0.000
192	A	192	GLN	0	0.012	0.014	5.333	0.105	0.105	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.001	7.056	0.147	0.147	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.009	9.549	0.068	0.068	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.008	11.694	-0.130	-0.130	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.000	-0.015	15.218	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.813	-0.883	15.864	0.402	0.402	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.037	-0.038	17.932	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.008	20.442	0.041	0.041	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.002	18.828	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.037	23.189	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.017	26.035	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.019	-0.005	21.292	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.021	24.713	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.005	26.496	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.023	27.036	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.028	-0.018	25.546	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.006	27.754	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.030	30.999	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.018	29.018	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.007	30.483	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.010	31.963	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.022	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.065	-0.051	31.667	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.012	0.004	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.860	-0.925	32.373	0.096	0.096	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.965	35.207	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.015	32.549	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	0.001	33.378	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.007	36.669	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.013	39.159	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.948	41.628	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.010	41.409	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.005	41.767	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.042	38.005	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.045	0.031	40.877	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.085	0.035	35.554	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	0.000	36.958	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.875	38.011	0.046	0.046	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.030	0.012	31.202	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	-0.008	33.215	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.012	33.143	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.006	33.243	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.005	29.963	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	0.003	29.047	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.954	28.356	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.012	27.744	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.003	23.177	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.051	0.027	24.291	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.834	-0.852	23.694	0.223	0.223	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.006	26.523	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.003	29.521	0.018	0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.008	31.374	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.027	-0.009	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.917	32.402	0.165	0.165	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.011	27.437	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.011	31.924	0.005	0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.908	35.279	0.139	0.139	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.012	29.507	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.018	30.319	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.031	33.639	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.013	34.795	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.020	30.722	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.027	35.420	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.021	38.132	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.013	36.132	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.058	-0.053	36.623	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.019	39.735	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.038	-0.001	38.426	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.049	39.242	0.010	0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.050	0.016	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.001	36.958	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.758	-0.830	39.072	0.076	0.076	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.015	0.013	33.923	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.028	34.531	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.016	35.517	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.006	36.017	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.003	29.306	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.880	0.929	32.948	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.890	-0.962	35.040	0.030	0.030	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.014	0.002	31.363	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.018	28.553	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.043	31.913	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.041	35.043	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.029	0.027	31.545	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.018	28.098	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.028	32.287	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.015	32.093	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.859	0.945	32.992	-0.034	-0.034	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	28.745	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	0.010	28.952	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.029	-0.011	27.504	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.000	26.633	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.012	-0.017	22.880	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.009	24.961	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.039	-0.009	20.423	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.016	25.009	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.831	20.509	0.224	0.224	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.819	19.499	0.325	0.325	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.801	-0.890	15.247	0.658	0.658	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.011	19.558	0.045	0.045	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.017	22.099	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.006	24.500	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.010	26.373	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.704	-0.794	22.330	0.478	0.478	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	0.007	25.691	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.049	0.029	28.326	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.875	0.947	24.022	-0.439	-0.439	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.017	24.367	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.076	-0.049	28.500	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.054	31.912	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	-0.001	31.165	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.036	29.764	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.955	29.338	0.378	0.378	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.005	-0.017	18.214	0.026	0.026	0.000	0.000	0.000	0.000
307	A	514	HOH	0	-0.021	-0.026	17.437	0.027	0.027	0.000	0.000	0.000	0.000
308	A	519	HOH	0	-0.026	-0.031	43.407	0.003	0.003	0.000	0.000	0.000	0.000
309	A	527	HOH	0	-0.046	-0.038	43.255	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	528	HOH	0	-0.057	-0.053	21.590	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	529	HOH	0	-0.016	-0.021	13.697	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	534	HOH	0	-0.001	-0.010	24.187	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	543	HOH	0	-0.017	-0.028	10.373	0.191	0.191	0.000	0.000	0.000	0.000
314	A	547	HOH	0	-0.032	-0.041	24.969	0.006	0.006	0.000	0.000	0.000	0.000
315	A	551	HOH	0	-0.020	-0.044	23.566	0.015	0.015	0.000	0.000	0.000	0.000
316	A	553	HOH	0	-0.007	-0.004	18.648	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	554	HOH	0	-0.001	-0.022	22.358	0.009	0.009	0.000	0.000	0.000	0.000
318	A	557	HOH	0	0.005	-0.003	17.373	0.006	0.006	0.000	0.000	0.000	0.000
319	A	559	HOH	0	-0.044	-0.049	12.988	0.044	0.044	0.000	0.000	0.000	0.000
320	A	560	HOH	0	0.000	0.003	22.221	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	562	HOH	0	-0.021	-0.031	20.320	0.011	0.011	0.000	0.000	0.000	0.000
322	A	567	HOH	0	-0.019	-0.014	24.496	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	570	HOH	0	-0.028	-0.028	4.568	-0.071	-0.028	-0.001	-0.002	-0.041	0.000
324	A	578	HOH	0	-0.030	-0.027	20.979	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	580	HOH	0	0.006	-0.001	41.580	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	587	HOH	0	-0.035	-0.031	37.426	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	592	HOH	0	0.003	-0.010	19.856	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	597	HOH	0	0.022	-0.001	17.564	0.024	0.024	0.000	0.000	0.000	0.000
329	A	602	HOH	0	-0.012	-0.012	43.524	0.000	0.000	0.000	0.000	0.000	0.000
330	A	604	HOH	0	-0.074	-0.047	21.280	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	608	HOH	0	0.006	-0.008	10.232	0.061	0.061	0.000	0.000	0.000	0.000
332	A	611	HOH	0	-0.023	-0.022	20.112	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	623	HOH	0	-0.005	-0.008	8.531	0.034	0.034	0.000	0.000	0.000	0.000
334	A	626	HOH	0	-0.005	-0.008	24.262	0.009	0.009	0.000	0.000	0.000	0.000
335	A	627	HOH	0	-0.014	-0.054	6.477	0.119	0.119	0.000	0.000	0.000	0.000
336	A	645	HOH	0	-0.017	-0.020	22.035	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	665	HOH	0	-0.006	-0.019	41.436	0.002	0.002	0.000	0.000	0.000	0.000
338	A	691	HOH	0	-0.038	-0.042	24.051	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	736	HOH	0	-0.016	-0.019	25.246	0.002	0.002	0.000	0.000	0.000	0.000
340	A	744	HOH	0	-0.020	-0.013	22.302	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	757	HOH	0	-0.028	-0.027	39.736	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:405:UJ1 )