FMO DATABASE

FMODB ID: Q867Y

Calculation Name: 5RFT-A-Xray146

Preferred Name:

Target Type:

Ligand Name: 1-[(4s)-4-phenyl-3,4-dihydroisoquinolin-2(1h)-yl]ethan-1-one

ligand 3-letter code: T8A

PDB ID: 5RFT

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	362
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4567940.574474
FMO2-HF: Nuclear repulsion	4441687.461793
FMO2-HF: Total energy	-126253.112681
FMO2-MP2: Total energy	-126608.403937

3D Structure

Snapshot

Ligand structure

T8A

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.
-59.5269	-33.9240	31.6649	-15.1938	-42.0740	0.0013

Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8A )

Summations of interaction energy for fragment #305(A:404:T8A )

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.
-60.36	-34.491	31.672	-15.293	-42.248	0.001

Interaction energy analysis for fragmet #305(A:404:T8A )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / 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	0.912	35.888	-0.100	-0.100	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.053	0.040	32.963	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.031	0.013	27.549	0.001	0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.962	0.967	25.455	-0.196	-0.196	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.902	0.961	20.233	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.004	22.120	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.023	0.021	18.162	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.011	19.687	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.028	0.009	19.971	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.022	17.004	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.030	18.466	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.936	20.491	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.033	14.627	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.785	-0.869	16.133	0.757	0.757	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.041	-0.007	17.172	0.078	0.078	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.056	-0.022	16.583	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.029	10.493	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.003	13.065	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.033	-0.014	10.383	0.301	0.301	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.008	9.932	-0.498	-0.498	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.029	8.863	0.816	0.816	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	0.007	8.024	-0.370	-0.370	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.012	-0.005	7.461	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.002	-0.010	6.366	0.179	0.179	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	-0.002	2.814	-2.274	-0.346	0.772	-0.854	-1.846	-0.003
26	A	26	THR	0	-0.005	-0.020	4.783	-0.288	-0.190	-0.001	-0.008	-0.089	0.000
27	A	27	LEU	0	-0.068	-0.032	4.243	2.095	2.803	0.000	-0.095	-0.613	0.000
28	A	28	ASN	0	-0.052	-0.029	5.857	-2.284	-2.284	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.010	8.252	-0.350	-0.350	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.009	11.388	0.096	0.096	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.011	-0.012	13.998	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.013	-0.002	17.591	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.765	-0.865	20.271	0.100	0.100	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.862	-0.903	22.785	0.167	0.167	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.024	0.015	18.388	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.011	14.067	0.056	0.056	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.037	-0.021	14.159	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.005	9.634	0.281	0.281	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.027	5.676	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.894	7.672	2.155	2.155	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.006	-0.011	2.519	-7.476	-3.303	5.960	-2.288	-7.845	-0.001
42	A	42	VAL	0	0.000	-0.003	3.473	-0.623	0.179	0.046	-0.220	-0.629	-0.001
43	A	43	ILE	0	-0.050	-0.036	5.818	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.097	-0.033	2.874	-0.136	0.391	0.074	-0.100	-0.501	0.000
45	A	45	THR	0	0.025	0.008	3.511	-1.788	-0.881	0.027	-0.449	-0.485	-0.003
46	A	46	SER	0	-0.017	-0.045	3.820	-1.083	-0.279	0.010	-0.201	-0.613	0.000
47	A	47	GLU	-1	-0.856	-0.929	4.639	-1.129	-0.992	-0.001	-0.015	-0.121	0.000
48	A	48	ASP	-1	-0.798	-0.881	5.475	-1.154	-1.154	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.032	0.000	2.414	-5.679	-3.509	7.089	-2.015	-7.244	0.016
50	A	50	LEU	0	0.009	0.028	4.834	-0.362	-0.192	-0.001	-0.003	-0.166	0.000
51	A	51	ASN	0	-0.079	-0.047	7.105	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.058	6.428	0.134	0.134	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.012	9.370	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.023	5.150	0.082	0.082	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.823	-0.904	11.117	-0.440	-0.440	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.932	14.362	-0.398	-0.398	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.024	7.796	0.069	0.069	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.016	-0.008	11.734	0.081	0.081	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.028	0.040	13.093	0.090	0.090	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.907	13.588	0.411	0.411	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.861	0.957	8.837	0.511	0.511	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	0.002	14.629	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.012	16.394	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.059	0.050	17.438	0.052	0.052	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.014	0.000	13.347	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.027	0.018	10.694	0.041	0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.018	-0.006	12.913	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.024	0.013	13.425	0.215	0.215	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.012	15.021	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.063	0.033	15.383	0.181	0.181	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.013	17.020	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.028	-0.018	17.912	0.117	0.117	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.026	-0.002	20.558	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.001	16.496	0.095	0.095	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.010	18.534	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.965	20.015	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.000	0.007	16.973	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.032	20.409	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.001	20.993	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	-0.005	15.499	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.008	0.020	17.112	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.004	0.024	12.703	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.042	0.039	14.518	0.093	0.093	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.024	13.240	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.005	0.003	7.983	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.017	0.019	8.734	-0.306	-0.306	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.021	10.281	0.032	0.032	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.947	13.316	0.295	0.295	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.003	-0.019	13.452	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.923	17.541	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.006	19.537	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.876	-0.941	22.460	0.239	0.239	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.017	24.291	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.004	23.802	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.012	0.000	20.026	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.006	0.008	23.347	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.853	0.925	21.641	-0.580	-0.580	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.044	0.031	22.340	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.057	-0.008	21.200	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.916	24.172	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.057	-0.051	20.992	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.974	22.045	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.020	18.205	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.010	19.405	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.906	14.708	0.686	0.686	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.023	16.357	0.047	0.047	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.012	19.666	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	0.008	19.711	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.011	-0.004	20.479	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.029	-0.015	20.797	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.040	18.928	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	0.000	12.170	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.017	16.115	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.010	9.386	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.010	11.929	0.040	0.040	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.061	0.050	8.428	0.118	0.118	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.042	-0.006	7.949	-0.457	-0.457	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.033	5.721	1.160	1.160	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.007	7.650	-0.687	-0.687	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.013	9.377	-0.617	-0.617	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.062	-0.017	11.325	-0.535	-0.535	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.017	11.833	0.331	0.331	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.083	-0.034	10.796	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.019	-0.002	12.682	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.012	13.004	0.081	0.081	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.000	8.842	-0.158	-0.158	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.004	0.011	15.052	0.026	0.026	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.001	13.119	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.014	15.753	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.034	13.604	-0.077	-0.077	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.817	15.717	0.330	0.330	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.004	17.965	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.024	0.022	16.266	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.019	14.225	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.009	11.711	-0.153	-0.153	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.007	9.526	0.139	0.139	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.931	11.284	0.120	0.120	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.015	0.002	9.557	0.083	0.083	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.055	-0.034	9.355	0.061	0.061	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.016	0.002	4.023	-0.115	0.010	-0.001	-0.033	-0.092	0.000
141	A	141	LEU	0	0.064	0.064	5.549	-0.628	-0.628	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.069	0.027	2.482	-2.163	1.164	1.694	-1.825	-3.195	-0.007
143	A	143	GLY	0	0.023	0.017	1.922	-9.033	-11.319	8.203	-2.757	-3.160	0.032
144	A	144	SER	0	0.024	0.002	2.888	-7.696	-5.178	0.595	-0.976	-2.137	-0.006
146	A	146	GLY	0	0.044	0.012	3.103	3.368	2.616	0.176	1.385	-0.810	0.000
147	A	147	SER	0	-0.047	-0.025	5.766	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.018	7.610	-0.721	-0.721	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.027	10.623	0.139	0.139	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.036	13.055	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.012	-0.024	16.722	0.024	0.024	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.015	20.344	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.949	23.138	0.031	0.031	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.065	0.029	26.791	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.926	27.488	0.133	0.133	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	-0.006	24.558	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.004	18.801	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	-0.011	20.850	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.003	15.206	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.012	15.446	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.040	0.013	7.390	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.041	8.221	0.309	0.309	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.010	2.720	-2.366	-1.384	0.443	-0.481	-0.944	-0.002
164	A	164	HIS	0	-0.014	-0.018	3.939	-1.184	-0.736	0.000	-0.088	-0.360	0.000
165	A	165	MET	0	-0.018	-0.020	2.275	-11.179	-7.494	4.874	-2.453	-6.105	-0.012
166	A	166	GLU	-1	-0.822	-0.874	3.970	0.259	0.847	0.011	-0.060	-0.539	0.001
167	A	167	LEU	0	-0.012	0.000	5.854	0.186	0.186	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.010	-0.006	7.139	0.156	0.156	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.029	-0.018	9.530	0.091	0.091	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.002	0.009	9.682	0.124	0.124	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.004	10.574	0.175	0.175	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.030	5.849	-0.236	-0.236	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.045	0.014	6.974	0.355	0.355	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.000	6.881	-1.070	-1.070	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.005	8.450	0.204	0.204	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.727	-0.839	10.882	-0.543	-0.543	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.017	13.123	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.911	-0.925	15.302	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	0.014	11.616	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.026	11.478	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.024	0.010	4.996	0.036	0.036	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.056	-0.017	11.008	0.288	0.288	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.012	11.671	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.019	12.378	-0.033	-0.033	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	0.003	7.233	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.055	0.022	6.659	0.125	0.125	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.773	2.964	-3.329	-2.849	0.065	-0.119	-0.426	0.000
188	A	188	ARG	1	0.882	0.931	3.584	1.357	2.115	0.039	-0.175	-0.622	-0.001
189	A	189	GLN	0	0.004	-0.004	2.538	-6.362	-2.845	1.527	-1.755	-3.289	-0.012
190	A	190	THR	0	-0.021	-0.018	3.163	0.969	0.759	0.065	0.390	-0.245	0.000
191	A	191	ALA	0	-0.012	-0.004	6.278	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.000	5.203	0.288	0.288	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.021	9.368	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.024	12.451	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.009	14.186	0.056	0.056	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.010	17.696	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.881	18.761	-0.342	-0.342	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.031	-0.038	20.496	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.006	22.622	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.004	20.886	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.000	-0.034	25.416	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.031	0.014	27.873	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	-0.011	23.460	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.016	27.443	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	0.000	29.210	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	29.197	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.029	-0.022	28.145	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	-0.001	30.254	0.012	0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.020	-0.038	33.698	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.017	31.346	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.006	0.004	33.323	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	0.017	34.715	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.007	-0.001	35.438	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.057	33.943	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.011	36.952	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.843	-0.908	35.163	0.048	0.048	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.864	0.902	38.108	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.022	-0.011	36.060	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.029	0.016	36.599	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.018	40.073	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.011	42.272	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.951	0.973	44.926	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.022	0.007	44.315	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.005	44.318	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.043	40.409	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.027	0.018	42.959	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.036	37.330	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	0.006	38.639	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.796	-0.868	39.536	-0.084	-0.084	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.042	0.018	33.665	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	-0.003	35.062	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.049	-0.007	35.075	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.020	-0.012	35.792	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.037	0.008	32.073	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.007	31.419	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.957	31.176	0.102	0.102	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.018	31.065	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.063	-0.019	26.172	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.037	0.018	26.898	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.857	-0.896	25.116	-0.280	-0.280	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.023	-0.004	28.270	0.022	0.022	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.000	31.166	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.013	-0.035	32.132	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.003	-0.031	34.883	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.802	-0.872	33.195	-0.129	-0.129	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.015	0.010	29.646	0.017	0.017	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.008	33.431	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.843	-0.916	36.793	-0.068	-0.068	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.033	30.599	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.008	32.322	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.026	35.323	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.022	36.164	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.021	32.543	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.021	37.257	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.015	40.161	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.017	37.758	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.053	38.914	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.015	41.898	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	0.000	40.819	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.053	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.039	0.013	37.202	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.002	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.766	-0.837	41.444	-0.037	-0.037	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.007	0.022	36.527	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.037	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.016	38.103	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.016	38.717	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.032	-0.014	32.084	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.864	0.932	35.799	0.068	0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.887	-0.955	37.881	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.022	-0.008	34.582	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.014	31.389	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.034	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.038	38.125	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.020	34.882	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.014	31.715	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.015	35.992	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.029	0.015	35.827	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.872	0.966	36.753	0.010	0.010	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.004	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.036	-0.010	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.005	30.394	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.002	29.620	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.018	-0.020	26.360	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.003	28.705	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.011	24.080	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.014	28.452	0.013	0.013	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.767	-0.820	23.652	0.017	0.017	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.821	22.384	-0.154	-0.154	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.869	17.878	-0.155	-0.155	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.014	21.969	0.035	0.035	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.038	0.029	23.545	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.001	26.190	0.021	0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.029	0.012	27.297	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.732	-0.804	23.669	0.023	0.023	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.011	-0.003	26.866	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.050	0.026	29.909	0.011	0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.907	0.972	24.511	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.022	26.279	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.047	29.869	0.009	0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.057	33.166	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.003	32.115	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.051	-0.030	30.210	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.955	29.308	0.147	0.147	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.011	-0.030	21.894	0.005	0.005	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.019	-0.016	22.021	0.013	0.013	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.059	-0.057	21.314	0.005	0.005	0.000	0.000	0.000	0.000
309	A	520	HOH	0	-0.070	-0.050	18.196	0.009	0.009	0.000	0.000	0.000	0.000
310	A	521	HOH	0	-0.023	-0.016	44.679	0.001	0.001	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.027	-0.032	45.803	0.000	0.000	0.000	0.000	0.000	0.000
312	A	530	HOH	0	0.021	-0.001	21.045	0.010	0.010	0.000	0.000	0.000	0.000
313	A	541	HOH	0	-0.002	-0.009	27.270	0.005	0.005	0.000	0.000	0.000	0.000
314	A	545	HOH	0	-0.008	-0.029	10.572	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	549	HOH	0	-0.005	-0.019	42.024	0.003	0.003	0.000	0.000	0.000	0.000
316	A	550	HOH	0	-0.016	-0.013	25.822	0.007	0.007	0.000	0.000	0.000	0.000
317	A	551	HOH	0	-0.030	-0.025	26.818	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	553	HOH	0	-0.027	-0.025	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	558	HOH	0	-0.020	-0.015	13.362	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	559	HOH	0	-0.048	-0.037	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	561	HOH	0	-0.067	-0.043	18.423	0.012	0.012	0.000	0.000	0.000	0.000
322	A	565	HOH	0	-0.041	-0.050	15.550	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	573	HOH	0	-0.031	-0.023	10.585	0.037	0.037	0.000	0.000	0.000	0.000
324	A	574	HOH	0	0.009	-0.002	17.368	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	578	HOH	0	-0.026	-0.012	38.418	0.000	0.000	0.000	0.000	0.000	0.000
326	A	579	HOH	0	-0.057	-0.049	16.275	0.023	0.023	0.000	0.000	0.000	0.000
327	A	585	HOH	0	-0.024	-0.047	26.097	0.002	0.002	0.000	0.000	0.000	0.000
328	A	589	HOH	0	-0.025	-0.024	5.221	0.326	0.326	0.000	0.000	0.000	0.000
329	A	590	HOH	0	-0.041	-0.030	5.550	-1.172	-1.172	0.000	0.000	0.000	0.000
330	A	596	HOH	0	-0.019	-0.018	16.287	0.002	0.002	0.000	0.000	0.000	0.000
331	A	597	HOH	0	0.025	0.003	17.682	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	603	HOH	0	-0.016	-0.024	17.269	0.032	0.032	0.000	0.000	0.000	0.000
333	A	605	HOH	0	-0.022	-0.034	22.074	0.015	0.015	0.000	0.000	0.000	0.000
334	A	612	HOH	0	-0.009	-0.016	14.279	0.037	0.037	0.000	0.000	0.000	0.000
335	A	623	HOH	0	-0.002	-0.005	17.862	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	624	HOH	0	-0.008	-0.004	21.551	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	627	HOH	0	-0.011	-0.016	17.995	0.038	0.038	0.000	0.000	0.000	0.000
338	A	630	HOH	0	-0.021	-0.022	20.016	0.005	0.005	0.000	0.000	0.000	0.000
339	A	631	HOH	0	-0.016	-0.025	10.650	-0.113	-0.113	0.000	0.000	0.000	0.000
340	A	632	HOH	0	-0.007	-0.011	22.436	0.000	0.000	0.000	0.000	0.000	0.000
341	A	639	HOH	0	-0.018	-0.019	13.530	0.005	0.005	0.000	0.000	0.000	0.000
342	A	643	HOH	0	0.006	-0.004	43.029	0.001	0.001	0.000	0.000	0.000	0.000
343	A	651	HOH	0	0.017	0.003	11.723	0.029	0.029	0.000	0.000	0.000	0.000
344	A	653	HOH	0	-0.071	-0.045	20.564	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	661	HOH	0	-0.015	-0.014	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	667	HOH	0	-0.002	-0.008	27.378	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	668	HOH	0	-0.051	-0.060	3.812	-0.124	0.141	0.006	-0.098	-0.172	0.000
348	A	669	HOH	0	-0.005	-0.004	23.426	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	675	HOH	0	-0.016	-0.012	24.613	0.006	0.006	0.000	0.000	0.000	0.000
350	A	677	HOH	0	-0.011	-0.017	25.820	0.000	0.000	0.000	0.000	0.000	0.000
351	A	678	HOH	0	0.008	-0.007	42.345	0.000	0.000	0.000	0.000	0.000	0.000
352	A	679	HOH	0	-0.022	-0.022	20.646	0.007	0.007	0.000	0.000	0.000	0.000
353	A	680	HOH	0	-0.012	-0.045	7.386	0.040	0.040	0.000	0.000	0.000	0.000
354	A	697	HOH	0	-0.003	0.000	23.744	0.006	0.006	0.000	0.000	0.000	0.000
355	A	701	HOH	0	-0.032	-0.031	38.075	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	702	HOH	0	-0.020	-0.017	20.077	0.017	0.017	0.000	0.000	0.000	0.000
357	A	706	HOH	0	-0.001	0.000	9.576	0.046	0.046	0.000	0.000	0.000	0.000
358	A	713	HOH	0	0.005	-0.006	29.300	0.003	0.003	0.000	0.000	0.000	0.000
359	A	714	HOH	0	0.020	0.001	42.470	0.001	0.001	0.000	0.000	0.000	0.000
360	A	727	HOH	0	-0.011	-0.022	10.544	-0.011	-0.011	0.000	0.000	0.000	0.000
361	A	794	HOH	0	0.022	0.014	22.292	0.009	0.009	0.000	0.000	0.000	0.000
362	A	825	HOH	0	0.033	0.025	41.090	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:404:T8A )