FMO DATABASE

FMODB ID: 3NV1L

Calculation Name: 5RFN-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-[(3r)-1,1-dioxo-2,3-dihydro-1h-1lambda~6~-thiophen-3-yl]-n-(4-fluorophenyl)acetamide

ligand 3-letter code: T7P

PDB ID: 5RFN

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	365
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4588564.119467
FMO2-HF: Nuclear repulsion	4461628.034126
FMO2-HF: Total energy	-126936.085341
FMO2-MP2: Total energy	-127292.011267

3D Structure

Snapshot

Ligand structure

T7P

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.
-54.2292	-44.4471	44.4001	-17.4327	-36.7495	-0.0097

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7P )

Summations of interaction energy for fragment #305(A:404:T7P )

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.
-54.793	-44.871	44.403	-17.464	-36.856	0.009

Interaction energy analysis for fragmet #305(A:404:T7P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.110

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	0.851	0.914	38.238	-0.018	-0.018	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.054	0.040	35.196	0.012	0.012	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.035	0.011	30.345	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.959	0.970	27.779	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.964	22.820	0.168	0.168	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.030	0.002	24.417	0.030	0.030	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.023	20.327	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.009	-0.009	21.937	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.003	21.931	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.021	18.460	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.037	19.738	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.924	21.450	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.031	15.850	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.871	16.886	0.575	0.575	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.028	-0.002	17.459	0.096	0.096	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.043	-0.013	17.372	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.052	0.023	11.126	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.006	12.382	0.049	0.049	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.038	-0.020	8.224	0.366	0.366	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.017	8.193	-0.353	-0.353	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.064	0.043	6.436	1.041	1.041	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.013	6.510	-1.062	-1.062	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.005	6.850	0.430	0.430	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.013	6.166	-0.412	-0.412	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.054	-0.016	2.160	1.036	1.815	6.063	-2.020	-4.822	0.011
26	A	26	THR	0	-0.010	-0.028	1.910	-6.955	-11.275	8.635	-1.230	-3.085	0.015
27	A	27	LEU	0	-0.070	-0.038	2.686	-7.126	-3.324	2.606	-2.091	-4.317	-0.024
28	A	28	ASN	0	-0.031	-0.016	4.520	0.011	0.258	0.000	-0.022	-0.224	0.000
29	A	29	GLY	0	0.023	0.003	8.109	-0.800	-0.800	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	-0.011	11.063	0.230	0.230	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.015	14.249	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.018	-0.006	17.447	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.749	-0.854	20.327	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.903	22.099	0.129	0.129	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.000	17.456	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.002	12.821	0.038	0.038	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.005	13.364	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.025	0.010	8.290	0.355	0.355	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.033	4.926	0.263	0.263	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.897	7.011	1.787	1.787	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.004	2.379	-6.308	-4.488	6.618	-3.080	-5.358	-0.014
42	A	42	VAL	0	0.004	-0.003	2.575	-5.249	-3.473	0.821	-0.928	-1.668	-0.013
43	A	43	ILE	0	-0.050	-0.036	4.260	1.365	1.552	-0.001	-0.008	-0.177	0.000
44	A	44	CYS	0	-0.086	-0.026	2.734	-0.465	0.673	0.381	-0.559	-0.959	0.005
45	A	45	THR	0	0.039	0.024	3.315	-2.330	-0.980	0.071	-0.537	-0.884	-0.003
46	A	46	SER	0	-0.024	-0.050	3.132	-0.943	0.419	0.135	-0.595	-0.902	0.002
47	A	47	GLU	-1	-0.844	-0.926	4.061	-1.862	-1.656	0.004	-0.024	-0.186	0.000
48	A	48	ASP	-1	-0.804	-0.880	4.979	-0.744	-0.643	-0.001	-0.001	-0.098	0.000
49	A	49	MET	0	-0.026	-0.004	2.351	-1.786	-0.620	3.260	-1.335	-3.090	0.012
50	A	50	LEU	0	0.008	0.033	5.215	-0.320	-0.275	-0.001	0.000	-0.044	0.000
51	A	51	ASN	0	-0.081	-0.048	8.824	0.061	0.061	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	0.058	6.850	0.211	0.211	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	0.012	8.992	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.022	6.487	0.092	0.092	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.756	-0.872	11.103	-0.516	-0.516	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.827	-0.918	14.203	-0.361	-0.361	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.024	-0.023	7.562	0.103	0.103	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.045	-0.021	11.285	0.133	0.133	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.013	12.754	0.124	0.124	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.797	0.905	13.310	0.318	0.318	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.962	8.386	0.115	0.115	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.009	-0.009	13.796	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	0.010	15.070	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.071	0.048	16.057	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.023	-0.008	12.395	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.008	9.325	0.178	0.178	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	-0.004	10.808	-0.168	-0.168	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.009	11.070	0.235	0.235	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.014	12.908	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.042	13.760	0.107	0.107	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.013	15.687	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.016	15.865	0.181	0.181	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.005	18.136	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.004	0.017	13.669	0.116	0.116	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.000	17.087	-0.116	-0.116	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.961	17.810	-0.361	-0.361	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.027	15.473	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.026	18.903	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	0.000	19.494	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.876	0.941	14.122	0.132	0.132	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.008	16.039	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.017	12.651	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.039	0.036	14.814	0.155	0.155	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.025	14.913	-0.077	-0.077	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.010	10.110	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.021	9.742	-0.459	-0.459	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.021	9.215	0.172	0.172	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.901	0.953	12.347	0.432	0.432	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.018	11.597	0.032	0.032	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.839	0.934	15.921	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.039	0.014	17.766	0.048	0.048	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.908	20.485	0.347	0.347	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.024	-0.014	22.891	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.008	22.619	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.016	0.001	20.324	0.071	0.071	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.014	22.866	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.861	0.932	21.141	-0.577	-0.577	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.022	22.917	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.058	-0.008	22.302	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.916	25.094	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.055	21.553	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.958	0.971	23.159	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.014	18.215	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.009	20.328	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.899	16.887	0.796	0.796	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.054	-0.025	18.358	0.057	0.057	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.015	21.217	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.036	0.015	21.579	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.001	22.448	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.011	0.007	22.769	0.056	0.056	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.025	21.426	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.005	14.614	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.023	18.603	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.018	0.013	11.954	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.008	13.930	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.053	0.047	10.208	0.029	0.029	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.053	-0.009	9.025	-0.178	-0.178	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.037	5.865	0.444	0.444	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.006	5.662	-0.637	-0.637	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.010	7.822	-0.438	-0.438	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.017	10.361	-0.476	-0.476	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.022	11.530	0.189	0.189	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.031	11.650	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.002	13.817	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	14.594	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.003	11.215	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.001	0.011	17.534	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.004	0.022	15.990	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.012	18.542	0.049	0.049	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.004	0.037	15.217	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.826	17.891	0.584	0.584	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.009	20.013	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.049	0.008	18.537	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.014	-0.016	17.078	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.011	14.159	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.012	11.948	0.161	0.161	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.936	13.637	0.375	0.375	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.005	12.216	0.128	0.128	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.047	-0.030	11.889	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	-0.005	6.617	0.180	0.180	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.045	6.822	-0.575	-0.575	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.049	0.011	2.540	-7.650	-4.525	2.504	-1.915	-3.714	-0.016
143	A	143	GLY	0	0.024	0.018	1.906	-6.102	-9.024	13.143	-5.181	-5.040	0.035
144	A	144	SER	0	0.018	0.004	2.783	-0.213	-2.371	0.144	3.179	-1.166	0.001
146	A	146	GLY	0	0.066	0.012	4.074	0.057	1.526	0.003	-0.840	-0.632	-0.001
147	A	147	SER	0	-0.039	-0.021	7.125	0.349	0.349	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	-0.025	9.146	-0.568	-0.568	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.026	12.538	0.141	0.141	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.037	15.307	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.004	18.870	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.039	-0.012	22.417	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.939	-0.953	25.152	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.078	0.034	28.815	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.866	-0.920	28.991	0.053	0.053	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.002	0.008	25.958	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.006	20.378	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.008	22.346	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.007	16.729	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.029	0.015	17.368	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.009	9.384	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.042	8.346	0.141	0.141	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.020	5.468	-0.506	-0.506	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.038	-0.025	4.649	-1.336	-1.250	-0.001	-0.011	-0.074	0.000
165	A	165	MET	0	-0.003	-0.002	3.703	-3.878	-3.355	0.018	-0.232	-0.309	-0.001
166	A	166	GLU	-1	-0.857	-0.912	5.564	-1.052	-1.052	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	-0.005	7.323	-0.322	-0.322	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.035	0.005	10.540	0.131	0.131	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.016	0.005	12.444	0.126	0.126	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.008	0.016	11.525	0.187	0.187	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.005	12.440	0.216	0.216	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.035	8.107	-0.194	-0.194	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.018	8.801	0.335	0.335	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	0.001	8.305	-0.714	-0.714	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.006	10.159	0.117	0.117	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.723	-0.837	12.293	-0.767	-0.767	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.024	13.538	-0.152	-0.152	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.917	-0.931	15.380	-0.441	-0.441	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.008	12.754	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.023	-0.019	13.454	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.025	0.004	8.342	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.057	-0.011	13.880	0.250	0.250	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.028	0.000	15.010	-0.143	-0.143	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.016	16.989	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.002	11.642	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.052	0.024	11.794	0.131	0.131	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.708	-0.782	7.324	-2.737	-2.737	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.883	0.929	7.617	1.666	1.666	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.012	0.002	5.231	-0.812	-0.812	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.014	-0.020	7.580	0.434	0.434	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	0.002	11.404	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	-0.004	10.411	0.284	0.284	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	0.017	14.313	-0.102	-0.102	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.021	16.017	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.018	17.556	0.058	0.058	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	-0.002	20.863	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.880	20.709	-0.602	-0.602	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.032	22.522	0.029	0.029	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.024	24.631	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.001	23.030	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.022	-0.030	27.541	0.024	0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.006	29.962	0.022	0.022	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.026	-0.034	25.794	0.036	0.036	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.009	0.019	29.783	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	0.002	31.580	0.020	0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.021	31.817	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.035	-0.021	30.904	0.013	0.013	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	0.001	33.007	0.015	0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.037	36.380	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.015	34.187	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.001	36.148	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.010	0.016	37.477	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.005	0.002	38.257	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.102	-0.064	36.624	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.021	-0.004	39.626	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.827	-0.900	37.985	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.861	0.901	40.859	0.038	0.038	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.019	-0.008	38.644	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.029	0.019	39.295	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.012	0.025	42.548	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.001	0.009	44.417	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.969	47.190	0.073	0.073	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.011	0.015	46.666	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.086	0.011	46.579	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.039	42.590	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.041	0.026	45.084	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.040	39.194	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	0.009	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.798	-0.856	42.051	-0.168	-0.168	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.016	35.714	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.020	-0.004	37.142	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.047	-0.003	37.530	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.012	0.002	37.896	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.005	34.192	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.007	33.713	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.959	33.639	0.209	0.209	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.056	-0.055	33.154	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.072	-0.026	28.443	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.054	0.025	28.815	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.898	27.602	-0.427	-0.427	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.003	30.386	0.025	0.025	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.002	33.260	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	-0.006	34.436	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.008	-0.041	36.898	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.851	-0.915	35.168	-0.211	-0.211	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	0.004	30.684	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.020	-0.011	35.442	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.903	38.842	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.030	32.674	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.037	-0.016	34.759	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.027	37.745	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.024	38.564	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.023	35.177	0.008	0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.022	39.864	0.007	0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.020	42.677	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.012	40.477	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.054	41.603	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.017	44.608	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.002	43.545	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.049	43.981	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.020	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.008	41.563	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.746	-0.828	43.628	-0.108	-0.108	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.018	38.964	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.031	39.267	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.021	40.337	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.013	41.117	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	-0.006	34.444	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.851	0.912	38.229	0.147	0.147	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.944	40.121	-0.143	-0.143	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.004	37.080	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.007	33.644	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.023	37.115	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.080	-0.039	40.303	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.019	0.016	37.125	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.015	34.298	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.028	-0.011	38.380	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.016	38.194	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.873	0.964	39.187	0.107	0.107	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.007	34.851	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.005	35.008	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.006	33.005	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	0.001	32.220	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.029	29.020	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.012	-0.005	31.201	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.050	-0.014	26.600	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.018	30.942	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.823	26.406	-0.202	-0.202	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.820	24.736	-0.354	-0.354	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.876	20.538	-0.437	-0.437	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.007	24.645	0.027	0.027	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	-0.001	26.100	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.001	28.757	0.021	0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.014	29.652	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.689	-0.771	26.320	-0.146	-0.146	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.005	29.583	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.066	0.034	32.704	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.899	0.973	27.020	0.103	0.103	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.016	-0.027	28.740	0.023	0.023	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.046	32.449	0.012	0.012	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.089	-0.061	35.813	0.007	0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.019	0.001	34.596	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.054	-0.031	32.562	0.009	0.009	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.932	-0.955	31.245	0.047	0.047	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.010	-0.034	24.716	0.004	0.004	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.021	-0.020	25.417	0.000	0.000	0.000	0.000	0.000	0.000
308	A	517	HOH	0	-0.027	-0.032	48.230	0.000	0.000	0.000	0.000	0.000	0.000
309	A	519	HOH	0	-0.048	-0.037	47.606	0.000	0.000	0.000	0.000	0.000	0.000
310	A	524	HOH	0	-0.030	-0.026	23.861	0.014	0.014	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.069	-0.054	19.563	0.011	0.011	0.000	0.000	0.000	0.000
312	A	529	HOH	0	0.007	0.000	28.720	0.006	0.006	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.030	-0.029	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	540	HOH	0	-0.039	-0.031	48.156	0.002	0.002	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.028	-0.023	3.658	-0.629	-0.489	0.001	-0.034	-0.107	0.000
316	A	549	HOH	0	-0.063	-0.052	16.090	0.028	0.028	0.000	0.000	0.000	0.000
317	A	555	HOH	0	-0.028	-0.049	28.731	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	558	HOH	0	-0.014	-0.010	5.771	0.145	0.145	0.000	0.000	0.000	0.000
319	A	563	HOH	0	-0.034	-0.025	15.275	0.032	0.032	0.000	0.000	0.000	0.000
320	A	567	HOH	0	-0.017	-0.021	15.808	0.084	0.084	0.000	0.000	0.000	0.000
321	A	569	HOH	0	-0.003	-0.021	19.647	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	572	HOH	0	-0.006	-0.026	12.009	-0.086	-0.086	0.000	0.000	0.000	0.000
323	A	573	HOH	0	-0.063	-0.058	22.037	0.013	0.013	0.000	0.000	0.000	0.000
324	A	574	HOH	0	-0.038	-0.036	15.479	0.042	0.042	0.000	0.000	0.000	0.000
325	A	576	HOH	0	-0.036	-0.035	42.074	0.001	0.001	0.000	0.000	0.000	0.000
326	A	577	HOH	0	-0.043	-0.033	16.710	0.009	0.009	0.000	0.000	0.000	0.000
327	A	583	HOH	0	0.006	-0.004	16.099	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	590	HOH	0	-0.024	-0.032	26.237	0.009	0.009	0.000	0.000	0.000	0.000
329	A	591	HOH	0	-0.014	-0.005	26.097	0.013	0.013	0.000	0.000	0.000	0.000
330	A	596	HOH	0	0.014	0.021	37.671	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	598	HOH	0	-0.028	-0.015	41.361	0.000	0.000	0.000	0.000	0.000	0.000
332	A	603	HOH	0	-0.019	-0.026	13.082	-0.095	-0.095	0.000	0.000	0.000	0.000
333	A	605	HOH	0	-0.047	-0.054	24.185	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	607	HOH	0	-0.034	-0.027	25.972	0.007	0.007	0.000	0.000	0.000	0.000
335	A	613	HOH	0	-0.068	-0.045	21.581	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	614	HOH	0	0.019	0.012	19.865	-0.021	-0.021	0.000	0.000	0.000	0.000
337	A	616	HOH	0	0.022	0.004	18.186	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	618	HOH	0	-0.040	-0.049	17.894	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	624	HOH	0	-0.020	-0.028	12.685	0.037	0.037	0.000	0.000	0.000	0.000
340	A	626	HOH	0	-0.002	0.000	16.195	-0.048	-0.048	0.000	0.000	0.000	0.000
341	A	628	HOH	0	-0.024	-0.036	24.954	0.014	0.014	0.000	0.000	0.000	0.000
342	A	630	HOH	0	0.004	-0.002	46.420	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	638	HOH	0	-0.005	0.000	27.246	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	639	HOH	0	-0.027	-0.039	7.001	-0.256	-0.256	0.000	0.000	0.000	0.000
345	A	640	HOH	0	-0.013	-0.014	47.942	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	646	HOH	0	-0.020	-0.014	35.535	0.000	0.000	0.000	0.000	0.000	0.000
347	A	647	HOH	0	-0.023	-0.020	20.396	0.023	0.023	0.000	0.000	0.000	0.000
348	A	649	HOH	0	-0.015	-0.012	27.221	0.009	0.009	0.000	0.000	0.000	0.000
349	A	650	HOH	0	-0.009	-0.042	11.533	0.037	0.037	0.000	0.000	0.000	0.000
350	A	654	HOH	0	0.017	0.001	15.314	0.017	0.017	0.000	0.000	0.000	0.000
351	A	655	HOH	0	-0.024	-0.023	21.000	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	661	HOH	0	-0.026	-0.025	17.577	0.041	0.041	0.000	0.000	0.000	0.000
353	A	674	HOH	0	-0.005	-0.019	44.750	0.000	0.000	0.000	0.000	0.000	0.000
354	A	677	HOH	0	-0.003	-0.008	30.052	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	678	HOH	0	-0.034	-0.031	40.560	0.000	0.000	0.000	0.000	0.000	0.000
356	A	679	HOH	0	-0.004	-0.009	25.062	0.006	0.006	0.000	0.000	0.000	0.000
357	A	685	HOH	0	0.010	-0.003	30.186	0.010	0.010	0.000	0.000	0.000	0.000
358	A	692	HOH	0	0.001	0.000	14.073	0.032	0.032	0.000	0.000	0.000	0.000
359	A	701	HOH	0	-0.006	-0.020	11.596	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	705	HOH	0	0.032	0.018	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	711	HOH	0	-0.007	-0.009	18.863	0.024	0.024	0.000	0.000	0.000	0.000
362	A	714	HOH	0	0.004	-0.005	29.921	0.007	0.007	0.000	0.000	0.000	0.000
363	A	750	HOH	0	-0.027	-0.034	19.668	0.020	0.020	0.000	0.000	0.000	0.000
364	A	755	HOH	0	-0.016	-0.015	26.513	0.004	0.004	0.000	0.000	0.000	0.000
365	A	805	HOH	0	0.010	0.000	28.282	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7P )