FMO DATABASE

FMODB ID: 9YV12

Calculation Name: 5RFK-A-Xray143

Preferred Name:

Target Type:

Ligand Name: n-(1-acetylpiperidin-4-yl)benzamide

ligand 3-letter code: T7D

PDB ID: 5RFK

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	364
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4545035.167046
FMO2-HF: Nuclear repulsion	4418613.039663
FMO2-HF: Total energy	-126422.127383
FMO2-MP2: Total energy	-126777.630635

3D Structure

Snapshot

Ligand structure

T7D

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.
-40.0010	-28.2251	19.7063	-8.1758	-23.3064	0.0059

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T7D )

Summations of interaction energy for fragment #305(A:404:T7D )

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.
-39.775	-27.999	19.705	-8.175	-23.306	-0.005

Interaction energy analysis for fragmet #305(A:404:T7D )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.115

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	0.849	0.913	36.497	-0.056	-0.056	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.053	0.038	33.343	0.010	0.010	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.035	0.010	28.062	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.969	25.533	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.963	20.709	0.049	0.049	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.011	22.805	0.023	0.023	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.019	18.522	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.009	20.118	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.017	0.005	20.302	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.011	-0.028	17.394	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.032	18.845	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.876	0.931	20.691	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.027	14.977	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.840	-0.902	16.223	0.815	0.815	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.024	16.851	0.095	0.095	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.026	16.699	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.027	10.467	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.014	12.466	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	0.010	9.224	0.348	0.348	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.013	8.699	-0.517	-0.517	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.040	0.015	7.665	0.658	0.658	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.063	-0.020	8.160	-0.353	-0.353	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.004	0.004	8.448	0.156	0.156	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.012	-0.006	7.414	-0.146	-0.146	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.008	2.945	-0.582	0.168	0.119	-0.125	-0.743	-0.001
26	A	26	THR	0	-0.009	-0.018	4.872	-0.344	-0.344	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.026	2.889	-0.373	1.756	0.228	-0.577	-1.779	-0.001
28	A	28	ASN	0	-0.052	-0.030	4.799	-3.360	-3.206	-0.001	-0.011	-0.142	0.000
29	A	29	GLY	0	0.025	0.010	7.582	-0.309	-0.309	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.011	10.729	0.057	0.057	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.007	-0.011	13.754	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	0.000	17.051	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.884	20.107	0.312	0.312	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.850	-0.906	22.159	0.397	0.397	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.003	0.000	18.132	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.008	13.432	0.040	0.040	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.008	0.003	14.014	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.004	8.825	0.267	0.267	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.056	0.040	5.935	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.809	0.877	7.823	0.837	0.837	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.011	-0.006	2.203	-2.104	-0.558	3.060	-1.129	-3.477	-0.001
42	A	42	VAL	0	-0.036	-0.017	4.894	0.628	0.628	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.044	-0.033	5.908	0.338	0.338	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.096	-0.041	5.837	-0.422	-0.422	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.003	6.020	0.687	0.687	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.030	-0.057	2.531	-1.629	-0.010	1.465	-0.940	-2.145	0.005
47	A	47	GLU	-1	-0.857	-0.914	3.419	-0.774	-0.588	-0.001	0.112	-0.298	0.000
48	A	48	ASP	-1	-0.798	-0.885	6.659	0.594	0.594	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.012	0.013	3.651	-1.530	-0.729	0.010	-0.158	-0.653	0.001
50	A	50	LEU	0	-0.011	0.023	5.781	-0.720	-0.720	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.081	-0.047	8.065	-0.189	-0.189	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.026	0.052	9.093	0.079	0.079	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.005	11.244	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.047	-0.021	8.082	0.201	0.201	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.908	13.760	0.148	0.148	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.931	17.126	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.016	10.698	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.019	13.898	0.095	0.095	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.019	15.819	0.036	0.036	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.823	0.916	16.270	-0.248	-0.248	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.881	0.967	11.493	-0.899	-0.899	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.006	-0.006	16.532	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.012	0.005	17.125	0.065	0.065	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.083	0.065	17.559	0.051	0.051	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.014	14.504	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.013	11.247	0.089	0.089	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.006	0.018	12.776	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.016	12.372	0.208	0.208	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.015	13.744	-0.150	-0.150	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.037	14.436	0.194	0.194	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.009	16.411	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.020	17.070	0.101	0.101	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.005	19.573	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	-0.003	15.560	0.089	0.089	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	-0.003	17.552	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.917	0.968	19.002	-0.408	-0.408	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.009	0.004	16.389	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.037	19.835	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.001	20.717	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.885	0.941	16.363	-0.360	-0.360	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.002	0.018	17.663	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.023	14.277	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.006	15.771	0.039	0.039	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.059	-0.029	15.525	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.012	0.007	10.615	0.075	0.075	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.014	0.016	10.470	-0.127	-0.127	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.023	10.635	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.956	13.549	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.018	12.427	-0.046	-0.046	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.937	16.747	-0.314	-0.314	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.030	0.011	18.465	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.913	21.276	0.424	0.424	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.023	-0.009	23.368	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.004	23.063	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.001	19.615	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	-0.007	22.730	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.938	20.869	-0.699	-0.699	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.026	22.317	0.028	0.028	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.063	-0.008	21.559	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.910	0.922	24.470	-0.198	-0.198	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.072	-0.061	21.417	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.913	0.955	22.493	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.012	18.527	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.002	-0.005	19.904	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.825	0.889	17.108	0.349	0.349	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.018	16.967	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.015	20.520	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.007	20.586	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	0.000	21.171	0.029	0.029	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.018	-0.005	21.374	0.026	0.026	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.041	19.374	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.006	12.630	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.019	16.457	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.026	0.016	9.709	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.009	12.234	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.052	0.044	8.687	0.220	0.220	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.004	8.119	-0.558	-0.558	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.069	0.038	5.733	1.384	1.384	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.011	7.015	-0.804	-0.804	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.049	0.022	8.706	-0.663	-0.663	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.019	10.691	-0.560	-0.560	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.020	-0.015	11.294	0.330	0.330	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.069	-0.027	10.867	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	0.000	12.851	-0.218	-0.218	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.012	13.301	0.129	0.129	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.004	9.084	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.003	0.007	15.420	0.064	0.064	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.004	13.609	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.012	16.245	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.032	14.288	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.726	0.820	16.487	0.397	0.397	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.011	18.789	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.019	0.028	17.556	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.008	-0.026	16.693	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.015	13.202	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.012	-0.009	9.878	0.160	0.160	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.889	0.936	12.040	0.241	0.241	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.006	9.702	0.136	0.136	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.044	-0.028	9.389	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.002	-0.013	4.008	0.177	0.274	-0.001	-0.023	-0.073	0.000
141	A	141	LEU	0	0.059	0.051	5.408	-0.819	-0.819	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.041	0.010	2.135	-11.038	-6.993	4.670	-3.245	-5.471	-0.033
143	A	143	GLY	0	0.054	0.026	1.954	-6.703	-9.013	8.322	-2.547	-3.465	0.030
144	A	144	SER	0	-0.017	-0.019	2.856	-4.285	-3.716	1.480	0.410	-2.460	-0.001
146	A	146	GLY	0	0.031	0.003	3.354	2.962	2.841	0.073	0.887	-0.838	0.001
147	A	147	SER	0	-0.045	-0.028	6.114	-0.448	-0.448	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.021	7.984	-0.639	-0.639	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.023	11.068	0.054	0.054	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.041	13.541	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.003	-0.016	17.204	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.022	20.811	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.900	-0.951	23.577	0.099	0.099	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.080	0.037	27.167	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.919	27.713	0.226	0.226	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.015	0.007	25.002	0.025	0.025	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.001	19.257	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.005	21.270	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.024	15.591	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.017	15.788	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.040	0.004	7.882	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.047	8.535	0.272	0.272	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.016	3.104	-1.018	-0.528	0.059	-0.136	-0.412	0.000
164	A	164	HIS	0	-0.020	-0.017	5.075	-0.355	-0.355	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.006	-0.004	3.595	-4.328	-3.678	0.012	-0.278	-0.385	-0.002
166	A	166	GLU	-1	-0.867	-0.919	5.135	-1.230	-1.230	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.010	6.411	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.005	-0.010	9.747	0.077	0.077	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.010	-0.007	11.051	0.054	0.054	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.001	0.011	10.362	0.183	0.183	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.006	11.187	0.215	0.215	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.029	6.651	-0.145	-0.145	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.020	7.975	0.375	0.375	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.003	7.748	-0.731	-0.731	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.052	-0.018	9.748	0.119	0.119	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.849	12.534	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.017	13.914	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.932	15.895	0.062	0.062	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.015	13.714	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.024	14.156	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.031	0.007	8.240	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.055	-0.017	13.799	0.171	0.171	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.005	14.826	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.047	-0.023	16.741	0.021	0.021	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	0.002	11.498	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.008	11.834	0.152	0.152	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.810	7.295	-1.240	-1.240	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.887	0.928	8.621	1.187	1.187	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.002	0.001	3.151	-1.609	-0.438	0.210	-0.415	-0.965	-0.003
190	A	190	THR	0	-0.009	-0.015	7.557	0.209	0.209	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	0.010	10.769	-0.201	-0.201	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	-0.002	10.274	0.293	0.293	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.006	0.010	14.095	-0.122	-0.122	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.023	15.393	0.047	0.047	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.014	17.101	0.036	0.036	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.006	-0.015	20.189	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.885	19.568	-0.447	-0.447	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.032	21.462	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.010	23.571	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	-0.006	21.589	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.030	26.177	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.007	28.485	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.013	23.966	0.027	0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.016	27.940	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.009	0.004	29.691	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	29.785	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.020	28.660	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.005	-0.004	30.767	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.035	34.211	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.013	31.929	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	0.010	33.886	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.009	0.015	35.219	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	-0.004	36.045	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.052	34.450	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.032	-0.010	37.518	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.830	-0.902	35.606	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.858	0.906	38.541	0.007	0.007	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.013	36.471	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.016	37.007	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.013	0.029	40.478	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.013	-0.007	42.723	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.933	0.962	45.457	0.049	0.049	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.015	0.009	45.037	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.008	45.046	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.012	-0.022	41.247	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.029	43.876	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.083	0.042	38.244	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	0.009	39.905	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.869	41.248	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.015	34.551	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.009	-0.008	36.209	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.030	0.005	36.716	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.002	-0.005	36.853	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.002	33.238	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.010	32.783	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.863	0.951	32.886	0.164	0.164	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.030	-0.033	32.092	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.061	-0.019	27.513	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.010	27.808	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.863	-0.898	26.646	-0.268	-0.268	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	-0.006	29.520	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.006	32.340	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.039	0.000	33.647	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.013	36.064	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.919	34.330	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.011	-0.002	30.005	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.014	-0.004	34.149	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.794	-0.874	37.632	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.023	-0.009	31.390	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.013	32.866	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.037	35.981	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.006	-0.005	36.946	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.032	33.175	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.013	37.895	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.016	40.802	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.017	38.468	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.056	39.431	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.019	42.432	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.043	-0.008	41.427	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.068	0.046	42.006	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.020	37.759	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.005	39.856	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.758	-0.835	42.065	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.031	0.007	37.173	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.032	37.810	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.026	38.887	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.013	39.280	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	-0.005	32.786	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.850	0.914	36.499	0.095	0.095	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.822	-0.899	38.700	-0.108	-0.108	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.043	-0.015	35.104	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.036	-0.008	32.178	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.062	-0.017	35.667	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.020	39.020	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.020	35.681	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.011	32.154	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.027	-0.007	36.432	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.049	0.027	36.175	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.851	0.954	37.144	0.088	0.088	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	-0.002	32.581	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.005	32.675	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.003	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	-0.001	29.955	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.017	26.684	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.007	28.877	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.010	24.451	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.013	28.949	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.777	-0.823	24.014	-0.123	-0.123	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.818	22.888	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.790	-0.880	18.256	-0.236	-0.236	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.005	22.419	0.036	0.036	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.013	0.014	24.031	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.003	26.660	0.016	0.016	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.011	27.732	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.698	-0.776	24.064	0.033	0.033	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.012	-0.001	27.292	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.066	0.033	30.359	0.008	0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.963	24.924	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.007	26.796	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.045	30.471	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.082	-0.053	33.808	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.023	0.002	32.572	0.003	0.003	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.056	-0.033	30.841	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.934	-0.957	29.650	0.175	0.175	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.007	-0.031	22.448	0.010	0.010	0.000	0.000	0.000	0.000
307	A	508	HOH	0	-0.040	-0.030	21.616	0.012	0.012	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.049	-0.041	22.009	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	521	HOH	0	-0.048	-0.036	46.248	0.000	0.000	0.000	0.000	0.000	0.000
310	A	526	HOH	0	-0.008	-0.020	23.388	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	527	HOH	0	-0.018	-0.019	45.860	0.000	0.000	0.000	0.000	0.000	0.000
312	A	540	HOH	0	0.018	0.023	37.111	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	545	HOH	0	-0.025	-0.021	30.860	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	548	HOH	0	0.007	0.000	27.783	0.002	0.002	0.000	0.000	0.000	0.000
315	A	554	HOH	0	0.021	-0.004	21.675	0.007	0.007	0.000	0.000	0.000	0.000
316	A	558	HOH	0	-0.062	-0.051	18.877	0.015	0.015	0.000	0.000	0.000	0.000
317	A	569	HOH	0	-0.001	-0.003	50.060	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	572	HOH	0	-0.023	-0.030	19.371	0.000	0.000	0.000	0.000	0.000	0.000
319	A	576	HOH	0	-0.005	-0.024	10.880	-0.042	-0.042	0.000	0.000	0.000	0.000
320	A	578	HOH	0	-0.013	-0.009	20.922	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	580	HOH	0	-0.051	-0.033	39.646	0.002	0.002	0.000	0.000	0.000	0.000
322	A	584	HOH	0	-0.007	-0.015	17.767	0.014	0.014	0.000	0.000	0.000	0.000
323	A	585	HOH	0	-0.007	-0.016	18.516	0.021	0.021	0.000	0.000	0.000	0.000
324	A	589	HOH	0	-0.030	-0.041	22.553	0.014	0.014	0.000	0.000	0.000	0.000
325	A	591	HOH	0	-0.024	-0.024	40.408	0.000	0.000	0.000	0.000	0.000	0.000
326	A	592	HOH	0	-0.054	-0.059	24.993	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	594	HOH	0	-0.013	-0.012	40.018	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	602	HOH	0	-0.027	-0.032	46.353	0.001	0.001	0.000	0.000	0.000	0.000
329	A	610	HOH	0	-0.024	-0.019	15.673	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	611	HOH	0	-0.018	-0.019	17.784	0.003	0.003	0.000	0.000	0.000	0.000
331	A	612	HOH	0	-0.019	-0.026	12.659	-0.078	-0.078	0.000	0.000	0.000	0.000
332	A	614	HOH	0	-0.040	-0.048	15.934	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	616	HOH	0	0.020	0.005	17.360	0.040	0.040	0.000	0.000	0.000	0.000
334	A	617	HOH	0	-0.026	-0.020	26.266	0.007	0.007	0.000	0.000	0.000	0.000
335	A	621	HOH	0	-0.019	-0.029	16.853	-0.023	-0.023	0.000	0.000	0.000	0.000
336	A	623	HOH	0	-0.019	-0.020	22.875	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	624	HOH	0	-0.026	-0.045	26.615	0.002	0.002	0.000	0.000	0.000	0.000
338	A	625	HOH	0	-0.037	-0.038	42.776	0.001	0.001	0.000	0.000	0.000	0.000
339	A	629	HOH	0	-0.002	-0.007	27.728	0.002	0.002	0.000	0.000	0.000	0.000
340	A	630	HOH	0	-0.007	-0.009	38.791	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	631	HOH	0	-0.027	-0.025	7.246	0.172	0.172	0.000	0.000	0.000	0.000
342	A	633	HOH	0	-0.010	-0.010	11.568	0.030	0.030	0.000	0.000	0.000	0.000
343	A	642	HOH	0	0.025	0.004	18.172	0.011	0.011	0.000	0.000	0.000	0.000
344	A	645	HOH	0	-0.009	-0.007	41.154	0.001	0.001	0.000	0.000	0.000	0.000
345	A	651	HOH	0	-0.011	-0.013	44.475	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	653	HOH	0	-0.009	-0.015	49.235	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	655	HOH	0	-0.009	-0.024	18.729	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	656	HOH	0	-0.015	-0.014	46.406	0.000	0.000	0.000	0.000	0.000	0.000
349	A	657	HOH	0	-0.037	-0.025	21.296	0.000	0.000	0.000	0.000	0.000	0.000
350	A	662	HOH	0	-0.032	-0.029	39.687	0.001	0.001	0.000	0.000	0.000	0.000
351	A	663	HOH	0	-0.006	-0.007	9.324	0.021	0.021	0.000	0.000	0.000	0.000
352	A	669	HOH	0	0.006	0.001	13.951	0.031	0.031	0.000	0.000	0.000	0.000
353	A	682	HOH	0	-0.030	-0.031	38.526	0.001	0.001	0.000	0.000	0.000	0.000
354	A	685	HOH	0	0.054	0.041	23.971	0.011	0.011	0.000	0.000	0.000	0.000
355	A	688	HOH	0	0.013	-0.006	14.450	0.032	0.032	0.000	0.000	0.000	0.000
356	A	690	HOH	0	-0.012	-0.017	25.974	0.000	0.000	0.000	0.000	0.000	0.000
357	A	691	HOH	0	-0.039	-0.031	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	698	HOH	0	-0.018	-0.020	42.009	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	705	HOH	0	0.032	0.019	43.176	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	714	HOH	0	0.017	0.001	30.413	0.001	0.001	0.000	0.000	0.000	0.000
361	A	716	HOH	0	-0.007	-0.010	20.862	0.014	0.014	0.000	0.000	0.000	0.000
362	A	719	HOH	0	-0.001	-0.019	44.080	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	807	HOH	0	-0.029	-0.024	22.378	0.011	0.011	0.000	0.000	0.000	0.000
364	A	825	HOH	0	0.016	0.004	45.350	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:404:T7D )