FMO DATABASE

FMODB ID: Z28RN

Calculation Name: 5RFX-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

ligand 3-letter code: T8P

PDB ID: 5RFX

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	342
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4472047.355856
FMO2-HF: Nuclear repulsion	4347335.74075
FMO2-HF: Total energy	-124711.615106
FMO2-MP2: Total energy	-125062.799071

3D Structure

Snapshot

Ligand structure

T8P

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.
-32.8331	-20.3527	18.4772	-6.5599	-24.3977	-0.0228

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8P )

Summations of interaction energy for fragment #305(A:404:T8P )

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.
-36.473	-22.63	20.096	-7.63	-26.311	0.009

Interaction energy analysis for fragmet #305(A:404:T8P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.101

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	0.853	0.914	36.292	-0.093	-0.093	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.056	0.042	33.179	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.030	0.005	28.012	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.943	0.965	25.566	-0.168	-0.168	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.905	0.961	20.697	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.001	22.631	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.027	18.447	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.015	20.068	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.001	20.213	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.021	17.273	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.034	18.735	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.857	0.918	20.681	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.023	14.890	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.834	-0.904	16.056	0.714	0.714	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.043	-0.012	16.720	0.067	0.067	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.022	16.552	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.032	10.340	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.010	12.149	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	0.007	9.031	0.261	0.261	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.012	8.005	-0.462	-0.462	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.044	0.016	7.086	0.438	0.438	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.021	8.041	-0.109	-0.109	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.008	8.282	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.005	6.331	0.069	0.069	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.024	0.009	2.615	-1.131	-0.132	0.369	-0.179	-1.190	-0.001
26	A	26	THR	0	-0.002	-0.010	4.136	-0.035	0.150	-0.001	-0.020	-0.164	0.000
27	A	27	LEU	0	-0.025	-0.006	2.320	-0.947	1.306	0.889	-0.707	-2.434	-0.002
28	A	28	ASN	0	-0.056	-0.029	4.339	-3.438	-3.202	0.000	-0.048	-0.188	0.000
29	A	29	GLY	0	0.027	0.009	7.367	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.004	10.530	0.072	0.072	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.015	13.503	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.003	16.779	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.884	19.893	0.168	0.168	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.907	21.716	0.196	0.196	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.006	17.537	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.005	12.659	0.056	0.056	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	0.000	13.587	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.003	8.245	0.243	0.243	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.059	0.037	5.951	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.855	0.907	7.766	1.133	1.133	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.021	-0.025	2.445	-4.070	-1.245	1.678	-1.261	-3.243	0.005
42	A	42	VAL	0	-0.013	-0.006	4.684	-0.364	-0.196	-0.001	-0.006	-0.162	0.000
43	A	43	ILE	0	-0.051	-0.042	5.709	0.114	0.114	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.085	-0.031	6.495	0.174	0.174	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.009	-0.007	6.595	0.088	0.088	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.037	-0.049	3.542	-0.625	-0.141	0.021	-0.146	-0.359	0.000
47	A	47	GLU	-1	-0.846	-0.922	5.335	-0.525	-0.443	-0.001	-0.001	-0.079	0.000
48	A	48	ASP	-1	-0.795	-0.880	8.790	-0.620	-0.620	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.015	0.000	4.804	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.026	8.252	-0.164	-0.164	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.078	-0.047	10.897	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.041	0.061	9.779	0.148	0.148	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	0.013	12.592	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.045	-0.018	8.506	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.828	-0.907	14.196	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.864	-0.934	17.727	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.022	-0.019	11.565	0.040	0.040	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.025	13.580	0.060	0.060	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.002	0.015	15.488	0.054	0.054	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.810	0.908	16.228	0.242	0.242	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.958	11.147	0.265	0.265	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.000	-0.007	16.221	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.024	16.880	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.042	0.043	17.277	0.047	0.047	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.013	14.323	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.025	0.015	10.973	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.018	12.344	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.017	11.779	0.149	0.149	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.021	13.180	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.038	14.078	0.181	0.181	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.012	16.151	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.035	-0.025	16.785	0.070	0.070	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.011	19.313	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.008	-0.003	15.094	0.083	0.083	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	-0.001	16.893	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.907	0.955	18.459	-0.190	-0.190	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	0.015	15.885	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.025	19.312	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	0.000	20.400	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.876	0.939	16.112	0.062	0.062	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.007	17.376	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.022	14.708	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.001	0.001	16.061	0.057	0.057	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.028	16.267	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.040	-0.019	11.245	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.026	0.025	11.173	-0.135	-0.135	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.026	10.454	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.954	13.432	0.120	0.120	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.024	12.084	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.927	16.411	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.006	17.715	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.935	20.566	0.206	0.206	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.013	22.680	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.000	22.330	0.026	0.026	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	-0.002	19.429	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.002	22.391	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.856	0.922	20.876	-0.523	-0.523	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.017	22.037	0.029	0.029	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.004	21.412	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.903	0.921	24.352	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.058	21.368	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.843	0.903	22.506	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.009	18.451	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	0.000	19.953	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.898	17.235	0.381	0.381	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.022	17.031	0.024	0.024	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.017	20.585	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	0.002	20.707	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	-0.003	21.200	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.018	21.379	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.036	19.419	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.004	12.691	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.019	16.533	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.023	0.013	9.719	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.010	12.317	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.054	8.655	0.187	0.187	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	0.001	8.029	-0.530	-0.530	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.069	0.039	5.579	1.295	1.295	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.006	6.809	-0.558	-0.558	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.017	8.549	-0.654	-0.654	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.057	-0.016	10.568	-0.490	-0.490	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.014	-0.016	11.229	0.331	0.331	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.083	-0.039	10.778	-0.043	-0.043	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.002	12.711	-0.185	-0.185	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.008	13.231	0.095	0.095	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.007	-0.006	8.966	-0.150	-0.150	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.013	0.013	15.412	0.040	0.040	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	0.003	13.459	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.028	0.009	16.100	0.025	0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.029	14.450	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.720	0.815	16.555	0.243	0.243	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.008	18.901	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.021	0.027	17.652	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.018	16.807	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.020	13.270	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.014	10.029	0.143	0.143	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.897	0.942	12.087	0.071	0.071	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.003	9.819	0.109	0.109	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.055	-0.034	9.432	0.037	0.037	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.014	0.000	4.052	0.124	0.220	-0.001	-0.022	-0.072	0.000
141	A	141	LEU	0	0.070	0.068	5.331	-0.843	-0.722	-0.001	-0.018	-0.102	0.000
142	A	142	ASN	0	0.058	0.022	2.456	-8.214	-2.474	5.758	-3.190	-8.308	0.002
143	A	143	GLY	0	0.040	0.020	2.015	-6.674	-8.578	8.250	-2.247	-4.100	0.021
144	A	144	SER	0	-0.029	-0.026	2.942	-3.407	-2.760	1.386	0.477	-2.510	-0.002
146	A	146	GLY	0	0.025	-0.005	3.342	3.149	2.880	0.072	1.059	-0.862	0.001
147	A	147	SER	0	-0.038	-0.024	6.073	-0.431	-0.431	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.024	7.948	-0.622	-0.622	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.019	11.080	0.068	0.068	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.033	13.561	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.012	-0.020	17.218	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.034	-0.010	20.815	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.824	-0.906	23.586	0.081	0.081	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.050	0.026	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.861	-0.916	27.608	0.169	0.169	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.011	25.044	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	0.005	19.163	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.003	0.008	21.320	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.006	15.579	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.023	15.894	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.014	7.962	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.022	0.037	8.632	0.248	0.248	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	0.010	3.108	-0.799	-0.303	0.060	-0.135	-0.421	0.000
164	A	164	HIS	0	-0.018	-0.018	5.208	-0.215	-0.131	-0.001	-0.026	-0.057	0.000
165	A	165	MET	0	-0.003	0.003	4.239	-3.214	-2.977	0.001	-0.090	-0.148	0.000
166	A	166	GLU	-1	-0.827	-0.888	5.320	-0.173	-0.173	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.004	6.621	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.009	-0.008	10.216	0.160	0.160	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.013	12.111	0.109	0.109	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.001	0.010	10.413	0.138	0.138	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.006	11.129	0.138	0.138	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.033	6.702	-0.213	-0.213	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.022	8.133	0.366	0.366	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.003	7.930	-0.695	-0.695	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.011	9.898	0.113	0.113	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.847	12.615	-0.224	-0.224	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.010	13.902	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.932	15.922	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.012	13.950	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.037	-0.027	14.893	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.016	8.853	0.041	0.041	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.021	13.894	0.167	0.167	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.004	14.989	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.055	-0.028	17.013	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.053	-0.016	11.830	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.011	12.308	0.102	0.102	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.788	7.778	-1.602	-1.602	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.930	8.995	1.015	1.015	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.000	-0.005	6.068	-0.595	-0.595	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.019	9.491	0.373	0.373	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.004	0.002	12.803	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.001	10.569	0.191	0.191	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.008	14.284	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.039	0.028	15.385	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.013	17.107	0.048	0.048	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.014	20.200	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.884	19.582	-0.275	-0.275	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.037	21.441	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.012	23.583	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	-0.003	21.569	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.026	26.155	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.007	28.550	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.017	23.988	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.012	27.985	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.005	0.002	29.631	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.024	0.024	29.710	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.005	28.595	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.007	30.713	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.033	34.130	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.017	31.803	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	0.002	33.767	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.004	0.017	35.089	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.000	0.002	35.932	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.097	-0.060	34.300	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.038	-0.015	37.242	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.824	-0.903	35.658	0.042	0.042	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.853	0.897	38.395	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.014	-0.004	36.332	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.005	0.002	36.887	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.008	0.005	40.386	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.011	0.009	42.686	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.930	0.959	45.366	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.014	0.008	44.910	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.037	-0.010	44.922	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.035	41.046	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.018	43.703	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.038	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	0.007	39.785	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.821	-0.876	41.194	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.019	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.001	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.007	36.631	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	-0.001	36.677	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.008	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.003	32.715	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.859	0.946	32.875	0.066	0.066	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.017	31.943	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.008	27.357	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.041	0.015	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.900	26.635	-0.184	-0.184	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	-0.003	29.527	0.016	0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.002	32.214	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.000	33.524	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.031	35.939	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.919	34.235	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.016	-0.001	30.030	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.011	-0.007	34.119	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.905	37.578	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.028	31.281	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.019	32.827	0.009	0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.025	35.914	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.025	36.871	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.020	0.017	33.127	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.031	-0.014	37.838	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.012	40.769	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.012	38.232	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.063	-0.059	39.317	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.014	42.332	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.040	-0.004	41.228	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.075	0.055	41.939	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.053	0.021	37.706	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.014	39.817	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.762	-0.837	42.006	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.018	36.923	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.035	37.641	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.045	0.040	38.711	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.007	-0.015	39.148	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.004	32.697	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.937	36.401	0.039	0.039	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.841	-0.912	38.572	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.001	34.998	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.011	32.133	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.081	-0.032	35.612	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.046	38.912	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.017	35.601	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.019	32.057	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.042	-0.014	36.368	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.043	0.024	36.096	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.864	0.957	37.024	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	-0.002	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.025	0.002	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.028	-0.011	30.669	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.036	-0.013	29.853	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.019	26.530	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.021	0.000	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.001	24.235	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.017	28.826	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.782	-0.865	23.998	0.029	0.029	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.811	22.893	-0.101	-0.101	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.873	18.230	-0.103	-0.103	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.012	22.385	0.031	0.031	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.048	0.028	24.026	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.001	26.618	0.014	0.014	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.010	27.777	0.009	0.009	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.735	-0.806	24.149	0.071	0.071	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.001	27.341	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.058	0.034	30.326	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.895	0.965	24.914	-0.093	-0.093	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.024	26.655	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.091	-0.050	30.333	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.084	-0.054	33.648	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.025	0.000	32.548	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.060	-0.036	30.543	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.925	-0.956	29.390	0.165	0.165	0.000	0.000	0.000	0.000
306	A	511	HOH	0	-0.012	-0.011	27.306	0.003	0.003	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.001	-0.003	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	517	HOH	0	-0.023	-0.027	2.715	-3.114	-1.912	1.616	-1.012	-1.806	-0.015
309	A	526	HOH	0	-0.060	-0.050	18.820	0.014	0.014	0.000	0.000	0.000	0.000
310	A	527	HOH	0	-0.049	-0.038	46.177	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	555	HOH	0	-0.022	-0.032	16.427	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	557	HOH	0	-0.005	-0.026	10.817	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	560	HOH	0	-0.047	-0.029	26.232	0.000	0.000	0.000	0.000	0.000	0.000
314	A	562	HOH	0	-0.022	-0.033	22.512	0.013	0.013	0.000	0.000	0.000	0.000
315	A	577	HOH	0	-0.028	-0.032	46.238	0.000	0.000	0.000	0.000	0.000	0.000
316	A	579	HOH	0	-0.013	-0.019	18.879	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	580	HOH	0	0.009	0.003	16.710	0.019	0.019	0.000	0.000	0.000	0.000
318	A	583	HOH	0	-0.007	-0.017	18.530	0.017	0.017	0.000	0.000	0.000	0.000
319	A	588	HOH	0	-0.017	-0.018	17.823	0.002	0.002	0.000	0.000	0.000	0.000
320	A	589	HOH	0	-0.007	-0.016	17.895	0.024	0.024	0.000	0.000	0.000	0.000
321	A	593	HOH	0	-0.001	-0.018	21.401	0.003	0.003	0.000	0.000	0.000	0.000
322	A	597	HOH	0	-0.035	-0.045	15.995	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	601	HOH	0	-0.065	-0.061	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	619	HOH	0	-0.010	-0.009	11.323	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	625	HOH	0	-0.014	-0.022	12.795	-0.077	-0.077	0.000	0.000	0.000	0.000
326	A	627	HOH	0	-0.026	-0.046	26.580	0.003	0.003	0.000	0.000	0.000	0.000
327	A	629	HOH	0	-0.006	-0.012	22.840	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	630	HOH	0	-0.010	-0.016	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	634	HOH	0	-0.029	-0.039	17.807	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	635	HOH	0	-0.029	-0.028	8.086	0.097	0.097	0.000	0.000	0.000	0.000
331	A	643	HOH	0	-0.014	-0.014	46.337	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.047	-0.056	4.060	-0.609	-0.448	0.002	-0.058	-0.106	0.000
333	A	651	HOH	0	-0.023	-0.021	19.858	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	666	HOH	0	-0.021	-0.022	22.115	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	671	HOH	0	0.031	0.018	43.261	0.000	0.000	0.000	0.000	0.000	0.000
336	A	673	HOH	0	-0.014	-0.012	24.993	0.004	0.004	0.000	0.000	0.000	0.000
337	A	679	HOH	0	-0.010	-0.042	12.296	0.032	0.032	0.000	0.000	0.000	0.000
338	A	689	HOH	0	0.045	0.023	16.392	0.016	0.016	0.000	0.000	0.000	0.000
339	A	691	HOH	0	-0.032	-0.031	38.329	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	710	HOH	0	-0.002	-0.019	43.996	0.000	0.000	0.000	0.000	0.000	0.000
341	A	719	HOH	0	0.011	-0.004	30.390	0.002	0.002	0.000	0.000	0.000	0.000
342	A	722	HOH	0	-0.007	-0.019	14.480	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8P )