FMO DATABASE

FMODB ID: 2KQYR

Calculation Name: 6XQU-A-Xray183

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 6XQU

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-16

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	333
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4537543.415485
FMO2-HF: Nuclear repulsion	4411804.183583
FMO2-HF: Total energy	-125739.231902
FMO2-MP2: Total energy	-126093.6849

3D Structure

Snapshot

Ligand structure

U5G

Ligand Interaction

Ligand binding energy (frag 1-144,146-306 : frag 307)

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.
-122.0334	-90.9560	83.2864	-33.1356	-81.2282	0.0323

Interactive mode: IFIE and PIEDA for fragment #307(A:401:U5G )

Summations of interaction energy for fragment #307(A:401:U5G )

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.
-121.093	-89.949	83.286	-33.156	-81.282	-0.03

Interaction energy analysis for fragmet #307(A:401:U5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.156 / q_NPA : -0.163

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	0.838	0.904	35.388	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.075	0.046	32.020	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.026	0.010	26.284	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.935	0.962	23.555	0.014	0.014	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.895	0.954	18.913	0.336	0.336	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.007	0.014	21.461	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.018	18.443	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.017	-0.015	20.338	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	0.000	20.701	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.029	18.001	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.017	0.023	19.474	0.088	0.088	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.813	0.862	21.346	-0.412	-0.412	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.020	15.537	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.905	16.454	1.025	1.025	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.030	17.008	0.106	0.106	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.025	-0.008	17.186	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.009	10.672	0.025	0.025	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.004	13.068	-0.200	-0.200	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.026	-0.012	9.447	0.313	0.313	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.023	9.360	-0.476	-0.476	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.044	0.014	8.542	0.573	0.573	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.012	9.547	-0.333	-0.333	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	-0.002	10.012	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.004	8.352	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.004	4.031	-0.333	-0.135	-0.001	-0.013	-0.185	0.000
26	A	26	THR	0	0.014	-0.009	5.392	0.038	0.038	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.067	-0.032	3.809	-0.635	0.370	0.019	-0.261	-0.762	0.001
28	A	28	ASN	0	-0.044	-0.022	5.458	-3.061	-3.061	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.001	8.119	0.261	0.261	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.001	11.311	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.021	14.163	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.003	17.432	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.889	20.556	0.640	0.640	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.845	-0.902	22.616	0.728	0.728	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.001	18.095	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.008	13.876	0.051	0.051	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.010	13.882	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.008	9.018	0.125	0.125	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.017	5.544	-0.704	-0.704	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.876	0.913	6.110	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.825	0.879	1.767	-26.413	-27.116	13.944	-5.421	-7.821	0.037
42	A	42	VAL	0	0.011	0.004	4.747	0.297	0.509	-0.001	-0.009	-0.202	0.000
43	A	43	ILE	0	-0.033	-0.017	7.037	-0.619	-0.619	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.087	-0.025	4.695	-0.685	-0.569	-0.001	-0.011	-0.104	0.000
45	A	45	THR	0	-0.004	-0.022	6.780	0.355	0.355	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.047	-0.058	5.973	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.837	-0.915	6.219	0.473	0.473	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.809	-0.885	6.883	0.744	0.744	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.005	2.617	-3.246	-2.959	4.778	-0.952	-4.113	-0.010
50	A	50	LEU	0	0.021	0.019	4.270	-0.308	-0.005	-0.001	-0.030	-0.273	0.000
51	A	51	ASN	0	-0.070	-0.047	6.998	-0.198	-0.198	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.011	0.046	3.839	-0.112	0.052	0.000	-0.018	-0.146	0.000
53	A	53	ASN	0	0.025	0.011	7.114	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.023	3.223	-0.324	0.362	0.057	-0.213	-0.530	-0.001
55	A	55	GLU	-1	-0.856	-0.931	9.781	0.453	0.453	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.824	-0.906	13.422	0.406	0.406	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.044	-0.032	8.129	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.028	12.055	0.096	0.096	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.014	13.457	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.773	0.886	14.423	-0.525	-0.525	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.884	0.956	11.137	-1.185	-1.185	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.000	16.504	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.017	0.006	18.659	0.115	0.115	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.010	0.000	18.932	0.120	0.120	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.003	0.008	15.928	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	-0.001	12.413	0.133	0.133	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.008	0.007	13.857	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.018	13.285	0.268	0.268	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.042	-0.020	14.303	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.044	0.034	14.867	0.201	0.201	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.009	16.522	-0.148	-0.148	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.020	17.597	0.077	0.077	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	0.011	20.190	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.027	-0.019	17.963	0.030	0.030	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.006	18.494	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.914	0.953	19.334	-0.626	-0.626	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.002	17.121	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.032	20.558	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.009	21.590	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.015	0.013	16.050	0.082	0.082	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.004	16.508	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.002	0.022	10.778	0.212	0.212	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.018	0.031	13.287	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.016	12.133	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.006	-0.002	6.865	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.013	-0.001	7.862	0.461	0.461	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.021	10.455	-0.265	-0.265	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.948	12.274	-0.615	-0.615	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.013	13.476	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.916	17.255	-0.662	-0.662	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.014	18.944	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.840	-0.922	22.013	0.707	0.707	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.015	23.646	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.009	-0.005	23.535	0.068	0.068	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.005	20.034	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.007	23.393	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.939	22.456	-0.837	-0.837	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.024	22.781	0.071	0.071	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	-0.002	21.899	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.916	24.879	-0.310	-0.310	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.044	22.194	0.015	0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.869	0.922	23.177	-0.316	-0.316	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	0.001	18.949	0.067	0.067	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	-0.003	19.906	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.827	0.895	13.947	0.250	0.250	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.016	16.340	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.027	0.006	19.287	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.012	-0.019	17.563	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.015	19.086	0.050	0.050	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.012	0.015	20.631	0.040	0.040	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.037	18.416	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.003	12.605	0.084	0.084	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.024	16.532	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.016	9.842	0.103	0.103	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.014	13.173	-0.110	-0.110	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.029	8.566	0.403	0.403	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.036	-0.010	8.385	-0.663	-0.663	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.037	-0.001	5.495	1.542	1.542	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.021	-0.014	7.307	-0.653	-0.653	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.045	0.026	9.093	-0.500	-0.500	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.021	0.001	11.024	-0.448	-0.448	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.014	-0.030	11.647	0.291	0.291	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.041	-0.006	11.284	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.008	-0.005	13.229	-0.260	-0.260	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.008	13.345	0.183	0.183	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.009	8.383	-0.267	-0.267	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.018	-0.013	15.138	0.153	0.153	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.056	-0.009	13.252	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.020	15.244	0.113	0.113	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.028	13.590	-0.224	-0.224	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.696	0.807	13.424	0.995	0.995	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.014	15.379	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.053	-0.002	10.784	0.070	0.070	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.024	11.258	-0.200	-0.200	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.006	7.967	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	-0.003	8.987	0.420	0.420	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.905	0.956	9.382	0.766	0.766	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.013	8.222	0.368	0.368	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.020	-0.010	7.440	-0.235	-0.235	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	0.004	3.074	0.275	0.939	0.074	-0.113	-0.625	0.000
141	A	141	LEU	0	0.073	0.053	2.997	-2.660	-1.507	0.131	-0.345	-0.939	-0.001
142	A	142	ASN	0	0.024	0.006	2.206	-0.920	4.152	2.339	-2.796	-4.616	-0.006
143	A	143	GLY	0	0.026	0.012	1.931	-3.728	-9.228	11.699	-2.907	-3.292	0.028
144	A	144	SER	0	-0.014	-0.018	2.851	-0.517	-0.727	1.369	1.002	-2.160	0.003
146	A	146	GLY	0	0.046	0.009	3.628	-4.425	-0.747	0.046	-1.964	-1.761	0.003
147	A	147	SER	0	-0.047	-0.023	6.578	-1.463	-1.463	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.004	-0.002	8.576	-0.352	-0.352	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.028	11.725	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.030	13.769	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.037	0.006	17.509	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.014	0.000	21.042	0.066	0.066	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.845	-0.914	24.264	0.198	0.198	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.015	27.733	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.820	-0.904	28.803	0.330	0.330	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.030	-0.002	25.523	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	0.005	20.167	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.015	21.609	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.029	0.001	16.303	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.027	0.014	15.659	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.016	7.105	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.029	8.771	0.372	0.372	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.013	0.008	2.666	-2.974	-1.048	0.452	-0.529	-1.849	0.000
164	A	164	HIS	0	-0.036	-0.015	4.099	1.799	2.556	0.000	-0.127	-0.630	0.000
165	A	165	MET	0	-0.023	-0.018	2.013	-11.345	-6.203	12.238	-5.506	-11.874	-0.006
166	A	166	GLU	-1	-0.845	-0.907	2.011	-16.168	-14.589	8.235	-1.453	-8.362	0.010
167	A	167	LEU	0	-0.003	0.001	1.915	-26.932	-25.316	11.998	-5.973	-7.641	-0.070
168	A	168	PRO	0	0.010	-0.012	2.125	2.203	1.625	2.629	-0.084	-1.967	0.003
169	A	169	THR	0	-0.030	-0.012	4.868	0.269	0.406	-0.001	-0.013	-0.123	0.000
170	A	170	GLY	0	0.035	0.033	6.663	0.797	0.797	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.006	6.751	1.032	1.032	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.046	-0.039	3.451	-1.512	-1.035	0.008	-0.066	-0.419	0.000
173	A	173	ALA	0	0.052	0.023	5.899	0.396	0.396	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.021	-0.008	6.603	0.234	0.234	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.005	8.090	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.737	-0.847	10.574	0.375	0.375	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.019	13.257	0.175	0.175	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.916	-0.930	15.528	0.401	0.401	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.004	11.307	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.027	10.789	-0.125	-0.125	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	0.005	4.294	-0.051	0.101	-0.001	-0.007	-0.144	0.000
182	A	182	TYR	0	-0.062	-0.005	10.324	0.030	0.030	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.072	0.034	10.274	-0.316	-0.316	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.002	8.959	0.209	0.209	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	0.007	5.023	-0.159	-0.159	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.049	0.025	5.542	0.574	0.574	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.808	2.283	-1.499	-0.469	1.556	-0.711	-1.876	0.001
188	A	188	ARG	1	0.889	0.938	2.239	-1.199	-0.122	2.499	-0.619	-2.958	-0.009
189	A	189	GLN	0	-0.015	0.001	2.491	-8.512	-2.304	4.151	-2.224	-8.136	0.005
190	A	190	THR	0	0.015	0.002	3.005	-3.020	-1.979	0.228	0.300	-1.569	0.000
191	A	191	ALA	0	-0.003	-0.005	2.468	-4.119	-2.520	2.301	-1.255	-2.645	-0.013
192	A	192	GLN	0	0.026	0.005	2.284	-1.150	0.086	2.525	-0.602	-3.160	-0.003
193	A	193	ALA	0	-0.015	0.006	3.551	-1.108	-0.557	0.016	-0.217	-0.350	-0.002
194	A	194	ALA	0	0.030	0.020	6.320	0.102	0.102	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.006	-0.004	7.845	0.158	0.158	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.035	0.013	11.419	-0.142	-0.142	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.831	-0.905	13.090	-1.238	-1.238	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.016	-0.030	14.816	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.013	18.563	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.008	0.000	19.291	0.049	0.049	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.028	-0.025	22.786	0.035	0.035	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.047	0.015	26.249	0.027	0.027	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	0.005	22.225	0.071	0.071	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.024	25.325	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.008	27.475	0.028	0.028	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.033	0.025	28.242	0.026	0.026	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.027	-0.019	26.686	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.006	28.814	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.006	-0.027	31.998	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.019	30.167	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	-0.003	31.911	0.017	0.017	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.023	33.253	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.010	0.007	34.462	0.013	0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.110	-0.063	32.901	0.028	0.028	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.012	36.018	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.875	-0.939	33.727	-0.177	-0.177	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.906	0.923	36.375	0.082	0.082	0.000	0.000	0.000	0.000
218	A	218	TRP	0	0.010	0.012	33.940	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.010	-0.006	34.547	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.004	37.992	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	0.005	39.305	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.946	42.436	0.132	0.132	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.025	0.000	41.272	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.035	-0.012	41.707	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.026	37.023	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.011	-0.035	39.491	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.060	0.024	33.757	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.012	-0.005	34.616	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.841	-0.880	35.113	-0.239	-0.239	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.021	-0.019	30.304	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.009	-0.004	30.620	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.013	30.217	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.007	31.251	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.005	27.892	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.006	-0.005	25.912	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.910	0.982	25.706	0.432	0.432	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.068	-0.047	25.350	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.002	18.194	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.000	-0.025	21.640	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.877	20.818	-0.611	-0.611	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.039	0.004	24.081	0.037	0.037	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.015	27.579	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.016	-0.041	29.427	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.022	32.129	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.798	-0.875	31.613	-0.172	-0.172	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.010	0.012	27.445	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.030	-0.012	32.000	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.908	35.503	-0.105	-0.105	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.075	-0.043	30.534	0.015	0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.023	31.438	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.028	34.709	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.015	35.765	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.018	0.013	31.653	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.052	-0.036	36.380	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.019	39.097	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.010	37.204	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.050	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.018	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.008	39.616	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.057	40.339	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.024	35.400	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.015	0.009	37.198	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.789	-0.883	38.841	-0.156	-0.156	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.036	-0.005	34.953	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.038	34.385	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.017	0.018	35.100	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	-0.007	36.983	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.000	29.275	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.891	0.922	32.535	0.242	0.242	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.862	-0.928	33.830	-0.272	-0.272	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.025	-0.003	32.011	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.043	-0.017	27.477	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.042	-0.005	30.586	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.078	-0.041	33.241	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.029	31.244	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.009	-0.013	29.165	0.029	0.029	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.064	-0.043	33.646	0.017	0.017	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.046	0.030	33.497	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.829	0.939	33.568	0.235	0.235	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	0.005	29.856	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.016	-0.010	30.057	0.018	0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.001	28.873	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.003	28.022	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	0.006	25.229	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.039	0.009	26.309	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.015	22.006	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.023	0.013	25.759	0.045	0.045	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.780	-0.868	20.934	-0.456	-0.456	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.819	20.474	-0.632	-0.632	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.878	16.307	-0.688	-0.688	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.012	20.595	0.069	0.069	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	0.015	22.960	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.000	25.418	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.037	0.025	25.742	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.820	23.181	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.007	26.514	0.020	0.020	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.023	29.249	0.015	0.015	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.870	0.963	23.068	-0.101	-0.101	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.024	25.654	0.009	0.009	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.102	-0.053	29.838	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.059	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.007	32.789	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.024	-0.007	30.773	0.012	0.012	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.014	30.528	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.035	27.788	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.825	-0.865	28.399	0.420	0.420	0.000	0.000	0.000	0.000
308	A	501	HOH	0	-0.005	-0.021	11.346	0.062	0.062	0.000	0.000	0.000	0.000
309	A	502	HOH	0	0.001	0.011	12.094	0.076	0.076	0.000	0.000	0.000	0.000
310	A	503	HOH	0	-0.038	-0.038	17.012	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	505	HOH	0	-0.048	-0.042	9.846	0.100	0.100	0.000	0.000	0.000	0.000
312	A	506	HOH	0	0.009	0.002	8.703	0.116	0.116	0.000	0.000	0.000	0.000
313	A	511	HOH	0	-0.007	-0.007	25.447	0.005	0.005	0.000	0.000	0.000	0.000
314	A	513	HOH	0	-0.043	-0.050	13.837	-0.080	-0.080	0.000	0.000	0.000	0.000
315	A	514	HOH	0	-0.021	-0.039	24.656	0.002	0.002	0.000	0.000	0.000	0.000
316	A	515	HOH	0	0.006	0.005	7.587	0.203	0.203	0.000	0.000	0.000	0.000
317	A	516	HOH	0	-0.005	-0.023	4.343	0.388	0.457	0.000	-0.019	-0.050	0.000
318	A	517	HOH	0	-0.035	-0.029	22.563	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	518	HOH	0	-0.021	-0.029	9.738	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	519	HOH	0	-0.045	-0.036	7.788	-0.081	-0.081	0.000	0.000	0.000	0.000
321	A	520	HOH	0	-0.023	-0.031	21.242	0.026	0.026	0.000	0.000	0.000	0.000
322	A	521	HOH	0	-0.001	-0.018	18.004	0.055	0.055	0.000	0.000	0.000	0.000
323	A	523	HOH	0	-0.004	-0.005	21.667	0.013	0.013	0.000	0.000	0.000	0.000
324	A	525	HOH	0	-0.064	-0.048	23.787	0.013	0.013	0.000	0.000	0.000	0.000
325	A	526	HOH	0	0.003	0.003	12.846	0.025	0.025	0.000	0.000	0.000	0.000
326	A	528	HOH	0	0.004	-0.010	14.543	0.012	0.012	0.000	0.000	0.000	0.000
327	A	534	HOH	0	0.035	0.016	27.291	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	538	HOH	0	-0.002	-0.009	10.189	0.041	0.041	0.000	0.000	0.000	0.000
329	A	540	HOH	0	-0.015	-0.009	24.360	0.012	0.012	0.000	0.000	0.000	0.000
330	A	548	HOH	0	-0.001	-0.004	22.127	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	549	HOH	0	-0.012	-0.013	21.518	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	553	HOH	0	-0.030	-0.024	21.221	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	563	HOH	0	-0.032	-0.030	17.808	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:401:U5G )