FMO DATABASE

FMODB ID: 8JVYY

Calculation Name: 5RFQ-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

ligand 3-letter code: T7Y

PDB ID: 5RFQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-22

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	OptHLSideSolv
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	358
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4538526.863396
FMO2-HF: Nuclear repulsion	4412639.531574
FMO2-HF: Total energy	-125887.331822
FMO2-MP2: Total energy	-126241.550502

3D Structure

Snapshot

Ligand structure

T7Y

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.
-42.3980	-26.0078	19.6261	-11.3881	-24.6282	0.0033

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7Y )

Summations of interaction energy for fragment #305(A:404:T7Y )

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.
-59.373	-44.478	28.708	-14.889	-28.715	-0.014

Interaction energy analysis for fragmet #305(A:404:T7Y )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.116

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	0.850	0.912	37.995	-0.162	-0.162	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.049	0.037	34.929	0.005	0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.034	0.010	29.628	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.954	0.967	27.013	-0.290	-0.290	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.907	0.968	22.397	-0.334	-0.334	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.039	-0.004	24.237	0.022	0.022	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.026	19.952	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.012	21.432	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.001	21.435	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.016	-0.022	18.065	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.031	19.401	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.870	0.930	21.194	-0.278	-0.278	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.056	0.034	15.456	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.831	-0.900	16.587	0.691	0.691	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.034	-0.005	17.263	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.061	-0.025	17.035	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.028	10.859	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.010	12.284	-0.124	-0.124	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.046	-0.022	8.069	0.155	0.155	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	-0.011	8.239	-0.274	-0.274	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.018	6.887	0.066	0.066	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.013	7.362	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.005	7.979	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.014	6.067	0.214	0.214	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.004	3.329	-2.486	-1.191	0.234	-0.363	-1.165	0.004
26	A	26	THR	0	-0.006	-0.017	2.648	-0.269	0.512	0.116	-0.240	-0.657	0.000
27	A	27	LEU	0	-0.027	-0.019	2.392	-5.087	-1.853	1.982	-1.763	-3.454	-0.026
28	A	28	ASN	0	-0.068	-0.036	4.309	-2.376	-2.171	0.000	-0.044	-0.162	0.000
29	A	29	GLY	0	0.034	0.010	7.740	-0.241	-0.241	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.013	10.805	0.092	0.092	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.011	-0.007	14.031	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.003	17.101	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.769	-0.870	20.377	0.168	0.168	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.908	22.008	0.144	0.144	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.017	0.012	17.818	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.006	13.018	0.052	0.052	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.049	-0.030	13.532	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.010	8.738	0.194	0.194	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.028	5.075	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.827	0.892	7.436	0.527	0.527	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.035	-0.021	2.449	-4.399	-3.303	3.294	-2.061	-2.328	-0.018
42	A	42	VAL	0	0.005	0.002	5.946	0.248	0.248	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.044	-0.033	6.990	0.073	0.073	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.100	-0.035	7.423	-0.128	-0.128	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.015	-0.004	6.786	0.250	0.250	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.010	-0.043	3.386	-1.421	-0.280	0.046	-0.400	-0.788	0.002
47	A	47	GLU	-1	-0.888	-0.931	5.272	-1.093	-1.022	-0.001	-0.001	-0.069	0.000
48	A	48	ASP	-1	-0.791	-0.879	8.650	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	0.001	5.444	-0.326	-0.326	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.024	8.769	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.058	11.320	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.059	10.361	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	0.007	13.422	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.027	8.610	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.816	-0.897	14.339	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.840	-0.930	17.874	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.031	-0.024	12.471	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.015	14.420	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.006	0.013	16.455	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.790	0.901	17.506	0.158	0.158	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.957	12.265	0.230	0.230	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	0.000	17.160	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.016	17.231	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.043	17.274	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.042	-0.024	14.259	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.017	11.830	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	-0.008	11.264	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.021	11.258	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.017	12.784	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.044	13.623	0.141	0.141	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	15.736	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.033	-0.021	15.680	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.001	18.044	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.024	14.046	0.061	0.061	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.000	0.001	17.128	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.952	18.101	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.016	16.110	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.043	-0.034	19.552	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.001	20.875	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.022	16.886	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.010	0.026	17.738	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.027	14.104	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.007	0.011	15.280	0.032	0.032	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.060	-0.027	14.871	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	-0.009	9.921	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.011	9.871	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.016	11.124	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.956	13.249	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.013	12.455	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.926	16.840	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.002	17.952	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.933	20.855	0.096	0.096	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.018	22.858	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	-0.005	22.563	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	-0.004	19.901	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	0.000	22.584	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.870	0.932	21.335	-0.403	-0.403	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.027	22.596	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.009	21.931	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.902	0.920	24.853	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.054	21.626	0.027	0.027	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.969	23.096	-0.198	-0.198	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.022	18.503	0.035	0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.011	20.078	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.895	16.369	0.053	0.053	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.018	17.589	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.014	20.664	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.023	0.012	20.796	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	-0.002	21.645	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.025	-0.011	22.194	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.041	20.613	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	-0.001	13.951	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.014	18.079	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.015	11.394	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.011	13.539	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.063	0.052	9.815	0.176	0.176	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.002	8.821	-0.627	-0.627	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.078	0.040	5.815	1.386	1.386	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.004	6.512	-0.443	-0.443	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.047	0.022	8.184	-0.489	-0.489	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.025	10.873	-0.372	-0.372	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.014	11.748	0.356	0.356	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.040	11.476	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.002	13.580	-0.202	-0.202	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	14.334	0.132	0.132	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	-0.001	10.740	-0.172	-0.172	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.008	17.094	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.019	0.003	15.055	0.060	0.060	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.033	0.011	17.621	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.035	14.494	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.814	16.879	-0.198	-0.198	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.025	0.004	19.023	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.026	0.026	17.602	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.022	16.464	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.013	13.285	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.009	11.091	0.033	0.033	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.885	0.936	12.563	-0.264	-0.264	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.010	0.003	11.209	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.057	-0.035	11.309	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	-0.007	5.975	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.043	0.041	6.290	-0.653	-0.653	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.023	2.511	-3.212	2.656	4.501	-2.831	-7.538	0.004
143	A	143	GLY	0	0.044	0.017	2.018	-10.259	-11.167	9.034	-2.697	-5.429	0.033
144	A	144	SER	0	-0.034	-0.030	3.131	-5.374	-5.152	0.255	0.673	-1.150	0.004
146	A	146	GLY	0	0.069	0.016	3.740	-1.083	0.761	0.026	-0.987	-0.883	-0.001
147	A	147	SER	0	-0.041	-0.024	6.753	-0.578	-0.578	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.021	-0.020	8.777	-0.448	-0.448	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.030	12.105	0.095	0.095	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.038	14.789	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.001	-0.015	18.413	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.019	22.084	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.952	24.777	0.174	0.174	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.071	0.027	28.405	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.924	28.454	0.213	0.213	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.005	25.853	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.002	19.990	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.010	-0.002	22.059	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.060	0.023	16.429	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.004	0.002	16.687	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.010	8.550	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.050	8.191	0.140	0.140	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.016	4.580	-1.234	-0.999	-0.001	-0.043	-0.191	0.000
164	A	164	HIS	0	-0.021	-0.011	4.325	-0.542	-0.439	-0.001	-0.022	-0.080	0.000
165	A	165	MET	0	-0.015	-0.010	3.312	-3.566	-2.444	0.142	-0.606	-0.658	-0.005
166	A	166	GLU	-1	-0.853	-0.910	4.508	1.693	1.774	-0.001	-0.004	-0.076	0.000
167	A	167	LEU	0	-0.021	-0.008	6.504	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.007	9.931	0.112	0.112	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.025	-0.014	11.918	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.014	10.895	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.010	11.665	0.093	0.093	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.041	-0.030	7.034	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.022	7.979	0.121	0.121	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.005	7.621	-0.433	-0.433	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.010	9.520	0.060	0.060	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.750	-0.853	11.909	0.079	0.079	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.013	13.527	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.937	15.314	0.046	0.046	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.018	0.016	12.666	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.035	-0.024	13.183	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.045	0.009	7.782	0.019	0.019	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.019	13.383	0.078	0.078	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.003	14.473	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.056	-0.027	16.404	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	0.001	11.239	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.014	11.830	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.693	-0.769	7.231	-0.700	-0.700	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.868	0.938	8.537	0.178	0.178	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.002	-0.002	6.563	0.481	0.481	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.022	10.137	0.052	0.052	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	0.003	12.902	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	-0.001	10.526	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.013	13.892	0.013	0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.034	0.026	15.193	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.012	16.763	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.012	19.969	0.010	0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.882	19.746	0.166	0.166	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.038	21.541	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.009	23.718	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	0.000	22.152	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.025	26.654	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.008	29.075	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	-0.009	24.895	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.023	28.764	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.003	30.567	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.018	30.844	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.038	-0.027	29.911	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	-0.001	32.024	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.033	35.375	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.018	33.373	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.012	0.005	35.242	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.017	36.631	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.007	-0.002	37.520	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.093	-0.056	36.129	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.010	39.101	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.832	-0.903	37.079	0.140	0.140	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.859	0.898	39.864	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.016	-0.007	37.550	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.014	38.240	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.019	0.034	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.002	0.002	43.441	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.951	46.332	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.003	45.633	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.014	45.667	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.030	-0.041	41.629	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.018	44.027	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.037	38.412	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	0.002	39.921	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.808	-0.868	41.295	0.057	0.057	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.045	0.015	34.748	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	0.001	36.281	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.044	-0.002	36.648	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.000	-0.003	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.004	33.276	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.006	-0.004	32.800	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.881	0.958	32.840	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.067	-0.058	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.010	27.475	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.039	0.014	27.826	0.012	0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.899	26.764	0.070	0.070	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.006	29.551	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.001	32.442	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.004	33.654	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.001	-0.028	36.098	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.869	-0.921	34.522	0.072	0.072	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.001	0.001	30.173	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.007	-0.003	34.598	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.813	-0.882	38.196	0.077	0.077	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	-0.019	31.929	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.012	33.805	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.032	36.900	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.025	38.007	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.023	34.390	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.024	39.083	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.016	41.886	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.013	39.752	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.057	40.728	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.012	43.713	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.037	-0.004	42.515	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.071	0.057	42.964	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.021	38.494	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.001	-0.002	40.508	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.772	-0.838	42.633	0.070	0.070	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.017	38.003	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.038	38.348	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.028	39.421	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.005	40.193	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.000	33.356	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.937	36.998	-0.060	-0.060	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.825	-0.903	39.094	0.068	0.068	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.007	35.990	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.001	32.537	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.023	-0.003	36.040	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.038	39.228	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.015	0.020	36.159	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.028	-0.017	33.075	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.014	37.264	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.037	0.022	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.872	0.964	38.025	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.004	33.860	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.005	33.947	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.006	0.007	32.366	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	0.000	31.555	0.016	0.016	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.032	27.934	0.008	0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.006	30.051	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.007	25.405	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	-0.004	29.855	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.750	-0.816	25.348	0.268	0.268	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.812	23.729	0.186	0.186	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.784	-0.873	19.507	0.323	0.323	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.012	23.626	0.032	0.032	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.033	0.027	25.213	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	0.001	27.867	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.014	28.986	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.807	25.605	0.263	0.263	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.005	-0.002	28.862	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.031	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.901	0.966	26.404	-0.252	-0.252	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.022	28.370	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.047	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.084	-0.057	35.246	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.004	34.071	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.055	-0.034	31.957	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.961	30.481	0.238	0.238	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.015	-0.037	23.685	0.004	0.004	0.000	0.000	0.000	0.000
307	A	517	HOH	0	-0.044	-0.033	21.086	0.000	0.000	0.000	0.000	0.000	0.000
308	A	526	HOH	0	-0.006	-0.003	44.783	0.002	0.002	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.038	-0.046	16.855	0.015	0.015	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.060	-0.052	21.915	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.020	-0.017	15.460	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	542	HOH	0	-0.040	-0.034	19.300	0.004	0.004	0.000	0.000	0.000	0.000
313	A	551	HOH	0	-0.046	-0.037	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	552	HOH	0	-0.006	-0.027	11.662	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	556	HOH	0	-0.009	-0.018	17.578	0.006	0.006	0.000	0.000	0.000	0.000
316	A	560	HOH	0	-0.027	-0.033	47.174	0.001	0.001	0.000	0.000	0.000	0.000
317	A	567	HOH	0	-0.019	-0.024	18.637	0.013	0.013	0.000	0.000	0.000	0.000
318	A	569	HOH	0	0.023	-0.001	21.428	0.008	0.008	0.000	0.000	0.000	0.000
319	A	574	HOH	0	-0.012	0.002	36.953	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	576	HOH	0	-0.009	-0.003	21.261	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	577	HOH	0	-0.024	-0.035	24.070	0.011	0.011	0.000	0.000	0.000	0.000
322	A	587	HOH	0	-0.002	-0.009	29.230	0.001	0.001	0.000	0.000	0.000	0.000
323	A	592	HOH	0	-0.031	-0.032	41.038	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	595	HOH	0	-0.019	-0.014	10.214	0.000	0.000	0.000	0.000	0.000	0.000
325	A	596	HOH	0	-0.028	-0.016	40.561	0.000	0.000	0.000	0.000	0.000	0.000
326	A	602	HOH	0	-0.026	-0.049	27.764	0.007	0.007	0.000	0.000	0.000	0.000
327	A	611	HOH	0	-0.007	-0.014	17.466	0.011	0.011	0.000	0.000	0.000	0.000
328	A	612	HOH	0	-0.024	-0.018	27.200	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	620	HOH	0	-0.014	-0.012	26.753	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	621	HOH	0	-0.004	-0.010	24.586	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	629	HOH	0	-0.039	-0.029	33.673	0.003	0.003	0.000	0.000	0.000	0.000
332	A	635	HOH	0	-0.026	-0.035	7.019	-0.103	-0.103	0.000	0.000	0.000	0.000
333	A	641	HOH	0	0.022	0.003	17.927	0.006	0.006	0.000	0.000	0.000	0.000
334	A	642	HOH	0	-0.010	0.005	16.786	0.003	0.003	0.000	0.000	0.000	0.000
335	A	646	HOH	0	-0.024	-0.023	20.222	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	647	HOH	0	-0.064	-0.059	43.066	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	649	HOH	0	-0.016	-0.024	12.450	-0.034	-0.034	0.000	0.000	0.000	0.000
338	A	652	HOH	0	-0.003	-0.017	12.733	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	653	HOH	0	-0.016	-0.017	17.267	0.001	0.001	0.000	0.000	0.000	0.000
340	A	656	HOH	0	0.035	0.014	15.965	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	668	HOH	0	0.031	0.019	44.457	0.000	0.000	0.000	0.000	0.000	0.000
342	A	669	HOH	0	-0.014	-0.013	47.001	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	670	HOH	0	-0.005	-0.004	23.240	0.001	0.001	0.000	0.000	0.000	0.000
344	A	671	HOH	0	0.000	-0.035	11.599	0.025	0.025	0.000	0.000	0.000	0.000
345	A	677	HOH	0	0.002	-0.004	13.506	0.010	0.010	0.000	0.000	0.000	0.000
346	A	678	HOH	0	-0.002	-0.011	20.528	0.000	0.000	0.000	0.000	0.000	0.000
347	A	679	HOH	0	-0.032	-0.031	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	680	HOH	0	0.011	0.014	1.924	-16.910	-18.405	9.082	-3.500	-4.087	-0.011
349	A	683	HOH	0	-0.001	-0.013	43.977	0.001	0.001	0.000	0.000	0.000	0.000
350	A	685	HOH	0	-0.016	-0.019	27.571	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	688	HOH	0	-0.002	-0.014	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	689	HOH	0	0.032	0.018	43.766	0.001	0.001	0.000	0.000	0.000	0.000
353	A	696	HOH	0	-0.007	-0.019	14.691	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	698	HOH	0	0.026	0.002	13.848	0.022	0.022	0.000	0.000	0.000	0.000
355	A	721	HOH	0	-0.022	-0.020	21.444	0.006	0.006	0.000	0.000	0.000	0.000
356	A	729	HOH	0	-0.055	-0.045	42.442	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	801	HOH	0	0.019	0.015	22.244	0.008	0.008	0.000	0.000	0.000	0.000
358	A	802	HOH	0	-0.024	-0.021	19.692	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7Y )