FMO DATABASE

FMODB ID: 1JK2Z

Calculation Name: 5RH9-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-{4-[(1s)-1-methoxyethyl]phenyl}-n-[(1r)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ligand 3-letter code: UJ4

PDB ID: 5RH9

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	372
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4673610.245138
FMO2-HF: Nuclear repulsion	4545876.037567
FMO2-HF: Total energy	-127734.207571
FMO2-MP2: Total energy	-128093.354629

3D Structure

Snapshot

Ligand structure

UJ4

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.
-120.5164	-88.7453	82.6475	-31.8459	-82.5727	-0.0119

Interactive mode: IFIE and PIEDA for fragment #305(A:405:UJ4 )

Summations of interaction energy for fragment #305(A:405:UJ4 )

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.
-120.186	-88.413	82.647	-31.847	-82.573	0.011

Interaction energy analysis for fragmet #305(A:405:UJ4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.070

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	0.835	0.902	33.754	-0.210	-0.210	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.067	0.048	30.356	0.004	0.004	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.035	0.009	25.090	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.937	0.962	22.310	-0.266	-0.266	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.890	0.953	17.593	-0.394	-0.394	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.003	19.765	0.015	0.015	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.026	17.184	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.004	19.111	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.005	19.778	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.029	17.631	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.026	19.425	0.067	0.067	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.942	21.224	-0.589	-0.589	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.053	0.033	15.531	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.870	16.528	1.021	1.021	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.007	17.245	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.007	16.674	-0.109	-0.109	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.023	10.752	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	0.000	12.113	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.043	-0.022	9.690	0.275	0.275	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.011	-0.004	8.180	-0.368	-0.368	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.015	7.771	0.515	0.515	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.003	9.155	-0.326	-0.326	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.002	10.072	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.014	-0.008	9.861	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.010	4.529	-0.104	0.000	-0.001	-0.011	-0.092	0.000
26	A	26	THR	0	0.007	-0.019	6.186	-0.206	-0.206	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.025	2.542	0.739	1.626	0.870	-0.699	-1.058	-0.003
28	A	28	ASN	0	-0.054	-0.031	4.630	-1.784	-1.705	-0.001	-0.022	-0.057	0.000
29	A	29	GLY	0	0.033	0.013	7.199	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.011	0.003	9.996	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.025	13.190	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.013	16.348	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.741	-0.826	19.382	0.594	0.594	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.874	-0.909	21.304	0.546	0.546	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.012	16.846	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.005	12.339	0.070	0.070	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.020	-0.020	12.800	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	0.000	7.637	0.124	0.124	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.057	0.035	5.000	-0.272	-0.272	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.876	0.904	5.728	-0.265	-0.265	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.024	-0.007	2.103	-6.416	-2.633	8.350	-3.084	-9.050	0.012
42	A	42	VAL	0	-0.003	0.002	3.803	-0.397	-0.096	-0.001	0.003	-0.303	0.000
43	A	43	ILE	0	-0.031	-0.030	6.100	-0.353	-0.353	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.049	-0.016	2.562	-1.765	-1.954	2.335	-0.509	-1.637	-0.002
45	A	45	THR	0	-0.050	-0.058	4.490	0.407	0.506	-0.001	-0.007	-0.090	0.000
46	A	46	SER	0	-0.040	-0.042	4.752	-0.057	0.052	-0.001	-0.005	-0.103	0.000
47	A	47	GLU	-1	-0.923	-0.948	5.966	-2.376	-2.376	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.834	-0.910	5.528	-1.929	-1.929	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.010	0.039	2.062	-4.389	-6.043	11.515	-2.668	-7.193	-0.008
50	A	50	LEU	0	0.024	0.028	3.276	-0.841	-0.104	0.053	-0.012	-0.779	-0.005
51	A	51	ASN	0	-0.047	-0.031	6.054	0.380	0.380	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.055	0.060	3.012	0.129	0.535	0.070	-0.082	-0.394	0.000
53	A	53	ASN	0	-0.002	0.009	6.136	0.353	0.353	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.025	-0.034	2.487	-2.125	-1.245	1.225	-0.660	-1.444	-0.011
55	A	55	GLU	-1	-0.811	-0.893	8.137	0.137	0.137	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.816	-0.909	11.649	-0.380	-0.380	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.034	6.101	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.017	10.075	0.108	0.108	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.023	11.723	0.067	0.067	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.811	0.907	13.193	0.326	0.326	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.851	0.960	9.304	0.152	0.152	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.055	0.017	14.578	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.015	0.012	16.866	0.060	0.060	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.055	0.045	17.808	0.083	0.083	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.002	0.019	14.791	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.019	10.878	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.012	12.925	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.013	12.469	0.193	0.193	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.018	13.553	-0.159	-0.159	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.033	14.624	0.157	0.157	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.012	16.499	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.000	-0.015	17.312	0.111	0.111	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.003	19.788	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.031	0.024	15.835	0.097	0.097	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.006	17.061	-0.059	-0.059	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.914	0.958	18.930	-0.384	-0.384	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.009	16.186	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.031	19.525	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.010	20.415	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.045	-0.027	14.540	0.042	0.042	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.010	16.125	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.023	10.176	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.034	13.398	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.056	-0.031	13.037	0.031	0.031	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.056	-0.009	8.215	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.043	0.036	8.847	0.277	0.277	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.035	-0.017	9.276	-0.239	-0.239	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.949	12.373	-0.523	-0.523	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.016	12.052	-0.132	-0.132	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.921	16.086	-0.440	-0.440	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.012	17.721	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.934	20.476	0.438	0.438	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.012	22.608	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.009	22.223	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.011	19.349	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	0.019	22.224	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.934	21.206	-0.802	-0.802	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.028	21.909	0.070	0.070	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.014	0.017	21.455	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.858	0.904	24.279	-0.439	-0.439	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.044	21.127	0.053	0.053	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.973	0.986	22.706	-0.588	-0.588	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.019	0.012	17.970	0.088	0.088	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.021	0.006	20.222	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.901	15.260	-0.802	-0.802	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.027	16.153	-0.098	-0.098	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.008	19.721	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.009	18.781	0.053	0.053	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.003	19.043	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.021	20.022	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.001	-0.024	17.564	0.082	0.082	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.008	11.814	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.023	15.313	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.010	8.843	0.117	0.117	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.013	12.297	-0.200	-0.200	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.049	0.039	8.206	0.370	0.370	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.012	8.851	-0.720	-0.720	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.056	0.032	6.017	0.995	0.995	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.010	7.270	-0.451	-0.451	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.021	8.987	-0.467	-0.467	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.046	-0.009	11.002	-0.345	-0.345	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.017	11.608	0.273	0.273	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.027	11.018	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.003	12.715	-0.251	-0.251	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.008	12.784	0.233	0.233	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.007	7.072	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.009	0.001	13.911	0.197	0.197	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.006	11.116	0.061	0.061	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.014	13.819	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.039	13.162	0.114	0.114	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.812	13.470	-0.703	-0.703	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.009	16.113	0.066	0.066	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.009	14.072	0.117	0.117	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	-0.009	14.208	0.037	0.037	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.004	0.000	10.595	0.206	0.206	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.013	8.470	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.940	8.681	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.015	6.878	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.028	6.110	-0.821	-0.821	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.008	-0.004	2.257	-0.088	1.019	1.502	-0.879	-1.729	0.004
141	A	141	LEU	0	0.057	0.035	2.497	-8.766	-6.720	2.402	-1.516	-2.933	-0.013
142	A	142	ASN	0	0.033	0.003	2.268	-2.064	3.011	5.845	-3.413	-7.507	0.000
143	A	143	GLY	0	0.032	0.014	2.057	-9.751	-11.116	5.581	-0.682	-3.535	0.025
144	A	144	SER	0	-0.011	-0.011	3.040	-3.956	-2.817	0.220	0.047	-1.406	0.001
146	A	146	GLY	0	0.075	0.015	3.786	-0.307	0.282	-0.010	0.032	-0.611	-0.001
147	A	147	SER	0	-0.063	-0.027	6.765	-0.821	-0.821	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.010	-0.013	8.913	0.104	0.104	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.012	-0.016	12.092	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.034	13.687	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.005	17.427	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.019	20.674	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.941	-0.954	23.773	0.435	0.435	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.027	27.410	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.861	-0.912	28.363	0.486	0.486	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.011	25.972	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.022	20.008	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.019	21.999	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.007	16.335	0.054	0.054	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.007	15.609	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.011	6.948	-0.416	-0.416	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.052	0.050	8.587	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.020	-0.022	1.857	-15.374	-22.045	15.560	-4.339	-4.550	0.037
164	A	164	HIS	0	-0.062	-0.034	4.440	-1.074	-0.602	-0.001	-0.122	-0.348	0.000
165	A	165	MET	0	-0.004	-0.021	2.326	-12.952	-6.849	4.766	-3.545	-7.323	-0.011
166	A	166	GLU	-1	-0.834	-0.901	1.939	-29.690	-24.390	11.541	-5.010	-11.831	0.000
167	A	167	LEU	0	-0.014	0.002	3.119	-1.810	0.414	2.249	-1.191	-3.282	-0.008
168	A	168	PRO	0	0.004	-0.020	2.460	-6.015	-3.200	2.131	-1.315	-3.630	0.009
169	A	169	THR	0	-0.044	-0.026	3.477	-0.798	-0.682	0.013	0.097	-0.226	0.000
170	A	170	GLY	0	0.014	0.021	5.249	0.077	0.077	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.003	6.800	0.096	0.096	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.038	3.072	1.141	2.436	0.108	-0.377	-1.025	0.000
173	A	173	ALA	0	0.034	0.013	6.346	-1.303	-1.303	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.003	6.557	1.481	1.481	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.044	-0.016	8.683	-0.565	-0.565	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.748	-0.860	11.321	1.151	1.151	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.005	-0.027	13.473	0.072	0.072	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.921	-0.920	15.660	0.621	0.621	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.020	0.007	12.242	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.022	12.001	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.005	5.578	0.094	0.094	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.072	-0.011	11.789	-0.351	-0.351	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	-0.001	12.700	0.161	0.161	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.018	11.584	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	0.008	7.837	-0.137	-0.137	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.014	6.849	-0.093	-0.093	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.777	3.419	0.067	0.671	0.014	-0.082	-0.537	0.000
188	A	188	ARG	1	0.861	0.916	2.223	-0.246	0.595	1.844	-0.884	-1.801	-0.004
189	A	189	GLN	0	0.025	0.011	2.243	-3.585	-1.343	3.644	-0.187	-5.699	0.000
190	A	190	THR	0	-0.018	-0.020	3.069	-0.423	0.227	0.158	0.131	-0.940	-0.002
191	A	191	ALA	0	0.003	-0.003	2.890	-3.113	-1.691	0.668	-0.833	-1.257	-0.009
192	A	192	GLN	0	0.014	0.017	3.968	0.760	0.987	-0.001	-0.023	-0.203	0.000
193	A	193	ALA	0	0.014	0.016	6.042	0.371	0.371	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.027	8.313	0.094	0.094	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.006	10.966	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.014	14.503	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.812	-0.885	15.724	0.474	0.474	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.034	-0.035	17.719	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.016	20.357	0.042	0.042	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.003	0.004	18.726	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.041	23.081	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.012	25.903	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.020	-0.001	21.214	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.026	24.586	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.007	26.361	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.025	27.030	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	-0.003	25.469	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.007	27.603	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.021	-0.036	30.842	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.015	28.867	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	0.003	30.335	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.037	-0.012	31.841	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.025	33.208	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.074	-0.053	31.529	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.006	0.008	34.359	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.928	32.296	0.105	0.105	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.974	0.968	35.098	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.024	-0.010	32.438	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.012	33.260	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.018	36.608	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.007	0.003	38.841	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.913	0.948	41.425	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.025	-0.006	41.204	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.058	-0.001	41.560	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.034	37.774	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.046	0.030	40.704	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.027	35.450	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	0.001	36.841	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.861	37.645	0.069	0.069	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.050	0.023	31.026	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.000	33.161	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	0.003	32.791	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	0.001	33.189	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.007	29.910	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.003	28.552	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.911	0.966	28.021	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.002	0.001	27.690	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.001	22.989	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.022	24.134	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.841	-0.864	23.659	0.301	0.301	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.014	26.429	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.018	-0.007	29.441	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	-0.001	31.016	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.033	33.395	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.862	-0.924	32.156	0.245	0.245	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.016	0.019	27.663	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	0.003	31.735	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.905	35.093	0.197	0.197	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.035	-0.016	29.410	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.048	-0.024	30.152	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.029	33.418	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.022	34.627	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.013	0.017	30.576	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.026	35.263	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.017	37.964	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.031	-0.013	35.857	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.052	36.336	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.014	39.526	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.005	38.156	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.050	39.090	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.020	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	-0.011	36.716	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.753	-0.828	38.933	0.102	0.102	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.009	33.756	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.029	34.275	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.032	0.022	35.297	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.008	35.950	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.007	0.003	29.137	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.837	0.905	32.767	-0.074	-0.074	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.830	-0.899	34.828	0.044	0.044	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.007	0.013	31.284	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	-0.002	28.375	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.037	31.749	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.039	34.868	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.024	31.385	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.010	27.760	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.060	-0.024	32.193	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.046	0.024	32.252	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.852	0.953	32.824	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	0.000	28.791	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.023	0.001	28.795	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.047	-0.023	27.398	0.010	0.010	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.007	26.540	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.010	-0.002	22.797	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.001	24.894	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.012	20.313	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.025	24.878	0.022	0.022	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.866	20.444	0.265	0.265	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.809	19.410	0.384	0.384	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.794	-0.873	15.228	0.738	0.738	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.043	-0.013	19.529	0.048	0.048	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.008	21.959	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.005	24.382	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.008	26.136	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.702	-0.773	22.145	0.573	0.573	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.009	25.466	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.048	0.030	28.015	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.891	0.957	23.501	-0.545	-0.545	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.023	-0.033	24.230	-0.035	-0.035	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.049	28.352	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.086	-0.057	31.727	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.000	30.987	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.071	-0.040	29.603	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.959	29.017	0.463	0.463	0.000	0.000	0.000	0.000
306	A	503	HOH	0	0.008	-0.010	27.300	0.011	0.011	0.000	0.000	0.000	0.000
307	A	507	HOH	0	-0.005	-0.024	11.789	0.039	0.039	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.054	-0.052	21.681	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.025	-0.013	18.753	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	517	HOH	0	-0.012	-0.014	20.784	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.026	-0.058	23.434	0.016	0.016	0.000	0.000	0.000	0.000
312	A	521	HOH	0	-0.037	-0.027	11.607	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	522	HOH	0	-0.008	-0.014	25.448	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.006	-0.013	12.518	-0.044	-0.044	0.000	0.000	0.000	0.000
315	A	524	HOH	0	-0.014	-0.027	20.117	0.010	0.010	0.000	0.000	0.000	0.000
316	A	525	HOH	0	-0.037	-0.029	28.200	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	526	HOH	0	-0.024	-0.022	20.010	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	527	HOH	0	-0.040	-0.045	12.942	0.041	0.041	0.000	0.000	0.000	0.000
319	A	534	HOH	0	-0.028	-0.033	43.133	0.003	0.003	0.000	0.000	0.000	0.000
320	A	536	HOH	0	0.018	0.009	23.436	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	537	HOH	0	-0.045	-0.035	42.992	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	538	HOH	0	-0.007	-0.018	20.390	0.004	0.004	0.000	0.000	0.000	0.000
323	A	541	HOH	0	-0.001	-0.012	23.192	0.011	0.011	0.000	0.000	0.000	0.000
324	A	542	HOH	0	-0.008	-0.018	25.146	0.004	0.004	0.000	0.000	0.000	0.000
325	A	543	HOH	0	-0.016	-0.026	11.218	0.230	0.230	0.000	0.000	0.000	0.000
326	A	545	HOH	0	-0.043	-0.040	14.086	0.026	0.026	0.000	0.000	0.000	0.000
327	A	547	HOH	0	0.037	0.019	17.074	0.007	0.007	0.000	0.000	0.000	0.000
328	A	550	HOH	0	-0.013	-0.035	4.970	-0.139	-0.139	0.000	0.000	0.000	0.000
329	A	551	HOH	0	-0.013	-0.006	25.377	0.010	0.010	0.000	0.000	0.000	0.000
330	A	555	HOH	0	-0.013	-0.014	10.927	0.066	0.066	0.000	0.000	0.000	0.000
331	A	557	HOH	0	-0.008	-0.007	18.839	0.009	0.009	0.000	0.000	0.000	0.000
332	A	558	HOH	0	0.002	-0.012	19.915	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	559	HOH	0	-0.016	-0.016	24.515	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	560	HOH	0	-0.021	-0.021	16.878	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	561	HOH	0	-0.009	-0.005	20.352	0.008	0.008	0.000	0.000	0.000	0.000
336	A	562	HOH	0	-0.031	-0.014	17.307	0.005	0.005	0.000	0.000	0.000	0.000
337	A	563	HOH	0	-0.018	-0.014	43.272	0.000	0.000	0.000	0.000	0.000	0.000
338	A	564	HOH	0	-0.016	-0.012	22.952	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	567	HOH	0	-0.014	-0.008	12.158	0.081	0.081	0.000	0.000	0.000	0.000
340	A	568	HOH	0	-0.031	-0.030	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	570	HOH	0	-0.007	-0.025	18.308	0.039	0.039	0.000	0.000	0.000	0.000
342	A	571	HOH	0	-0.057	-0.042	26.597	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	580	HOH	0	-0.053	-0.042	30.387	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	581	HOH	0	-0.024	-0.021	20.508	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	582	HOH	0	-0.002	-0.003	9.340	0.013	0.013	0.000	0.000	0.000	0.000
346	A	585	HOH	0	-0.013	-0.015	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	588	HOH	0	-0.024	-0.013	36.270	0.003	0.003	0.000	0.000	0.000	0.000
348	A	589	HOH	0	-0.003	-0.023	21.555	0.016	0.016	0.000	0.000	0.000	0.000
349	A	598	HOH	0	-0.028	-0.022	20.714	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	600	HOH	0	-0.006	-0.018	41.205	0.002	0.002	0.000	0.000	0.000	0.000
351	A	602	HOH	0	-0.014	-0.018	23.811	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	606	HOH	0	0.040	0.008	11.077	-0.026	-0.026	0.000	0.000	0.000	0.000
353	A	610	HOH	0	-0.032	-0.035	39.145	0.001	0.001	0.000	0.000	0.000	0.000
354	A	612	HOH	0	-0.071	-0.045	21.088	-0.034	-0.034	0.000	0.000	0.000	0.000
355	A	615	HOH	0	-0.028	-0.029	34.154	0.002	0.002	0.000	0.000	0.000	0.000
356	A	616	HOH	0	0.007	-0.005	24.653	0.001	0.001	0.000	0.000	0.000	0.000
357	A	618	HOH	0	0.003	-0.009	27.796	0.006	0.006	0.000	0.000	0.000	0.000
358	A	620	HOH	0	-0.012	-0.018	21.952	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	625	HOH	0	0.003	-0.044	7.412	-0.024	-0.024	0.000	0.000	0.000	0.000
360	A	635	HOH	0	0.019	0.012	17.443	0.034	0.034	0.000	0.000	0.000	0.000
361	A	636	HOH	0	-0.002	-0.015	15.016	0.025	0.025	0.000	0.000	0.000	0.000
362	A	641	HOH	0	-0.023	-0.024	26.373	0.001	0.001	0.000	0.000	0.000	0.000
363	A	645	HOH	0	-0.011	-0.022	7.910	0.080	0.080	0.000	0.000	0.000	0.000
364	A	646	HOH	0	-0.030	-0.030	18.754	0.032	0.032	0.000	0.000	0.000	0.000
365	A	647	HOH	0	-0.027	-0.029	37.400	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	653	HOH	0	0.044	0.025	20.265	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	660	HOH	0	0.012	-0.003	40.580	0.002	0.002	0.000	0.000	0.000	0.000
368	A	673	HOH	0	-0.042	-0.045	22.735	0.023	0.023	0.000	0.000	0.000	0.000
369	A	677	HOH	0	-0.022	-0.013	12.300	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	721	HOH	0	-0.022	-0.021	15.238	0.027	0.027	0.000	0.000	0.000	0.000
371	A	722	HOH	0	-0.031	-0.024	27.555	-0.013	-0.013	0.000	0.000	0.000	0.000
372	A	736	HOH	0	0.036	0.028	40.296	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:UJ4 )