FMO DATABASE

FMODB ID: 4N17N

Calculation Name: 7COM-A-Xray209

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 7COM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-15

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	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4445234.548436
FMO2-HF: Nuclear repulsion	4320989.818803
FMO2-HF: Total energy	-124244.729633
FMO2-MP2: Total energy	-124594.439786

3D Structure

Snapshot

Ligand structure

U5G

Ligand Interaction

Ligand binding energy (frag 1-144,146-302 : frag 303)

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.
-126.2016	-94.5182	81.6759	-31.5764	-81.7829	0.0289

Interactive mode: IFIE and PIEDA for fragment #303(A:401:U5G )

Summations of interaction energy for fragment #303(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.
-125.251	-93.162	81.713	-31.747	-82.054	-0.028

Interaction energy analysis for fragmet #303(A:401:U5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.152 / q_NPA : -0.148

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	0.845	0.910	36.239	-0.076	-0.076	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.070	0.049	32.953	0.015	0.015	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.010	-0.001	27.929	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.953	0.966	25.526	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.880	0.951	19.322	0.172	0.172	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.031	-0.007	22.490	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.031	0.012	19.400	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.033	-0.030	20.956	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.001	-0.012	21.280	0.066	0.066	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.025	17.779	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.034	19.091	0.120	0.120	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.851	0.916	21.039	-0.600	-0.600	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.023	15.292	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.906	16.199	1.313	1.313	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.020	17.054	0.098	0.098	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.018	16.818	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.022	10.594	0.086	0.086	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	0.000	12.813	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.053	0.029	9.284	0.727	0.727	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.039	-0.027	9.309	-0.583	-0.583	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.032	0.018	8.547	0.802	0.802	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.052	-0.016	9.361	-0.455	-0.455	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.020	0.021	9.599	0.129	0.129	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.031	0.000	8.517	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.053	-0.002	3.854	-0.521	-0.254	-0.001	-0.018	-0.249	0.000
26	A	26	THR	0	0.015	-0.012	5.203	0.133	0.133	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.024	3.228	-1.374	0.224	0.094	-0.516	-1.176	0.003
28	A	28	ASN	0	-0.049	-0.027	5.399	-3.800	-3.661	-0.001	-0.003	-0.134	0.000
29	A	29	GLY	0	0.020	0.000	8.013	0.473	0.473	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.002	11.217	-0.197	-0.197	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.030	14.043	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.010	0.014	17.338	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.893	20.355	0.881	0.881	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.882	-0.931	22.545	0.961	0.961	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.001	17.594	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.002	13.395	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.027	-0.007	13.551	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.041	0.013	8.533	0.063	0.063	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	0.014	5.183	-1.045	-0.922	-0.001	-0.015	-0.106	0.000
40	A	40	ARG	1	0.842	0.902	6.224	-0.429	-0.429	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.798	0.881	1.796	-28.224	-27.528	12.723	-5.315	-8.104	0.043
42	A	42	VAL	0	0.009	0.007	4.837	0.060	0.331	-0.001	-0.008	-0.261	0.000
43	A	43	ILE	0	-0.031	-0.028	6.793	-0.841	-0.841	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.047	-0.005	4.598	-0.758	-0.588	0.001	-0.029	-0.142	0.000
45	A	45	THR	0	0.032	0.004	6.586	0.418	0.418	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.038	-0.048	6.556	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	47	DGL	0	-0.938	-0.948	7.625	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.875	-0.935	8.325	0.408	0.408	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.056	0.029	2.865	-2.722	-1.811	2.779	-0.784	-2.906	-0.011
50	A	50	LEU	0	-0.008	0.015	3.721	-0.773	-0.270	0.007	-0.133	-0.376	-0.001
51	A	51	ASN	0	0.005	-0.012	6.322	-0.306	-0.306	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.057	0.051	4.397	-0.043	0.062	-0.001	-0.007	-0.097	0.000
53	A	53	ASN	0	0.033	0.026	7.559	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.063	-0.024	3.256	-0.228	0.332	0.034	-0.157	-0.438	0.000
55	A	55	GLU	-1	-0.883	-0.949	9.973	0.647	0.647	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.860	-0.899	13.544	0.427	0.427	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.003	0.001	8.325	0.064	0.064	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.022	12.341	0.108	0.108	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.037	-0.015	13.801	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.821	0.888	14.957	-0.481	-0.481	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.828	0.951	11.209	-1.291	-1.291	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.008	16.788	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.005	-0.015	18.655	0.161	0.161	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.045	0.016	18.938	0.136	0.136	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.010	0.002	15.978	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.002	12.311	0.113	0.113	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	0.008	13.650	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.013	13.254	0.288	0.288	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.004	-0.004	14.053	-0.157	-0.157	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.039	0.029	14.844	0.243	0.243	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	-0.001	16.399	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.016	-0.007	17.522	0.081	0.081	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	0.003	20.236	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.010	0.007	18.234	0.108	0.108	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	-0.007	18.025	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.848	0.902	19.704	-0.747	-0.747	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.018	16.965	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.073	-0.044	20.364	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.006	21.056	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.855	0.934	16.516	-0.960	-0.960	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	0.011	17.111	-0.138	-0.138	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.004	0.017	10.920	0.264	0.264	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.003	0.003	13.462	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.017	12.167	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.055	-0.033	6.842	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.018	0.016	8.191	0.659	0.659	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.056	-0.023	10.886	-0.383	-0.383	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.898	0.941	12.421	-0.927	-0.927	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.012	13.120	-0.189	-0.189	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.917	0.961	16.856	-0.830	-0.830	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.016	18.747	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.916	21.521	0.679	0.679	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.056	-0.014	23.751	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.047	0.020	23.489	0.082	0.082	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.027	-0.026	19.876	-0.123	-0.123	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	0.014	23.217	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.962	21.551	-1.115	-1.115	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.032	0.025	22.529	0.093	0.093	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.001	21.800	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.870	0.912	24.796	-0.501	-0.501	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.046	21.710	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.962	0.980	23.190	-0.527	-0.527	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.019	18.582	0.066	0.066	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.022	20.430	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.887	14.265	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.027	16.894	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.020	0.000	19.380	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.000	17.679	0.042	0.042	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.013	19.357	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.036	20.832	0.038	0.038	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.015	-0.021	19.361	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.011	13.087	0.088	0.088	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.011	17.285	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.006	10.600	0.142	0.142	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.008	13.208	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.034	9.332	0.522	0.522	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.013	8.293	-0.839	-0.839	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.038	0.009	5.506	1.834	1.834	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.025	-0.022	7.220	-0.736	-0.736	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.015	8.978	-0.587	-0.587	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.020	11.011	-0.493	-0.493	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.021	11.464	0.300	0.300	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.013	11.277	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	-0.005	13.166	-0.308	-0.308	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.009	-0.002	13.934	0.228	0.228	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.000	9.224	-0.252	-0.252	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.006	0.006	16.152	0.190	0.190	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	0.005	13.594	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.042	0.025	16.253	0.086	0.086	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.022	14.042	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.728	0.820	13.789	0.779	0.779	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.033	0.024	15.636	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.008	0.022	11.236	0.107	0.107	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.005	11.543	-0.235	-0.235	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.030	-0.014	8.326	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.008	9.983	0.376	0.376	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.881	0.948	10.717	0.702	0.702	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.021	9.544	0.300	0.300	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.019	8.320	-0.321	-0.321	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.004	4.007	0.861	1.100	0.000	-0.020	-0.219	0.000
141	A	141	LEU	0	0.072	0.050	3.365	-2.381	-1.653	0.030	-0.174	-0.585	-0.001
142	A	142	ASN	0	0.014	-0.008	2.000	-1.714	2.664	6.068	-3.961	-6.485	-0.017
143	A	143	GLY	0	0.039	0.017	2.014	-0.735	-7.079	9.447	0.597	-3.700	0.020
144	A	144	SER	0	-0.009	-0.015	2.757	0.568	-0.418	1.671	1.546	-2.231	0.003
146	A	146	GLY	0	0.068	0.015	3.676	-6.815	-1.363	0.037	-3.005	-2.483	0.000
147	A	147	SER	0	-0.055	-0.020	6.456	-1.830	-1.830	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.018	-0.021	8.506	-0.293	-0.293	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.011	11.927	-0.150	-0.150	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.037	14.159	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.034	0.018	17.888	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.021	21.379	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.832	-0.909	24.372	0.329	0.329	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.016	-0.032	27.469	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.832	-0.897	28.197	0.540	0.540	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.010	0.011	25.661	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.000	19.952	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.035	-0.023	21.638	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	0.008	16.436	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.026	0.009	16.316	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.010	0.020	7.614	-0.315	-0.315	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.035	8.779	0.365	0.365	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.013	3.215	-1.974	-0.809	0.038	-0.227	-0.976	-0.001
164	A	164	HIS	0	-0.046	-0.020	4.470	2.429	2.987	-0.001	-0.085	-0.472	0.000
165	A	165	MET	0	-0.019	-0.023	2.087	-8.849	-4.227	11.357	-4.765	-11.214	0.001
166	A	166	GLU	-1	-0.863	-0.907	2.195	-12.842	-11.213	4.692	-0.347	-5.974	0.016
167	A	167	LEU	0	-0.009	-0.003	2.091	-26.513	-21.494	5.919	-4.607	-6.331	-0.061
168	A	168	PRO	0	0.022	-0.007	2.206	0.782	0.147	3.611	-0.484	-2.492	0.002
169	A	169	THR	0	-0.028	-0.017	4.357	0.629	0.810	0.000	-0.039	-0.142	0.000
170	A	170	GLY	0	0.033	0.031	6.722	0.968	0.968	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.004	7.602	0.804	0.804	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.050	-0.042	4.809	-0.837	-0.837	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.052	0.017	6.132	0.274	0.274	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.006	6.616	0.608	0.608	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.008	8.478	-0.262	-0.262	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.747	-0.855	10.965	0.824	0.824	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.023	-0.025	13.667	0.238	0.238	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.857	-0.889	15.807	0.850	0.850	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.010	11.592	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.019	10.995	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.058	0.012	4.543	0.029	0.168	-0.001	-0.005	-0.133	0.000
182	A	182	TYR	0	-0.056	-0.009	10.532	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.008	10.747	-0.241	-0.241	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.028	9.683	0.170	0.170	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.010	5.600	-0.340	-0.340	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.012	-0.005	5.536	0.564	0.564	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.679	-0.791	2.438	-0.936	0.242	0.829	-0.446	-1.562	0.001
188	A	188	ARG	1	0.874	0.933	2.664	-0.612	0.859	1.605	-0.511	-2.565	-0.008
189	A	189	GLN	0	-0.027	-0.028	1.905	-17.160	-15.068	14.878	-5.062	-11.908	0.017
190	A	190	THR	0	-0.062	-0.027	3.134	-1.965	-0.930	0.194	0.061	-1.290	-0.003
191	A	191	ALA	0	0.011	-0.008	2.441	-4.372	-2.658	1.609	-1.160	-2.164	-0.016
192	A	192	GLN	0	0.013	0.008	2.186	-0.569	0.910	3.268	-1.162	-3.585	-0.002
193	A	193	ALA	0	0.019	-0.006	2.688	-2.488	-1.292	0.795	-0.737	-1.253	-0.012
194	A	194	ALA	0	-0.005	0.014	5.341	0.433	0.467	-0.001	-0.001	-0.031	0.000
195	A	195	GLY	0	0.031	0.018	7.761	0.135	0.135	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.024	-0.024	11.296	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.804	-0.899	13.625	-1.062	-1.062	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.040	15.245	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.032	-0.014	18.870	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	0.000	19.472	0.032	0.032	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.040	22.941	0.040	0.040	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.011	25.988	0.028	0.028	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.006	23.414	0.066	0.066	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.020	25.773	0.025	0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.004	28.257	0.024	0.024	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	29.691	0.021	0.021	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.003	28.405	0.014	0.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.024	0.016	30.534	0.012	0.012	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.036	33.803	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.013	31.881	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.004	33.514	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	-0.001	34.983	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.014	36.103	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.108	-0.070	34.226	0.024	0.024	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.007	0.003	37.558	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.896	-0.956	36.098	-0.118	-0.118	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.999	0.967	39.068	0.063	0.063	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.016	35.369	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.043	0.025	36.748	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.033	0.012	39.194	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	-0.022	39.757	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.924	0.963	43.223	0.124	0.124	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.021	42.148	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.006	41.690	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.063	-0.033	36.874	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.011	39.263	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.020	33.341	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.010	34.460	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.760	-0.834	34.488	-0.232	-0.232	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.021	-0.008	30.245	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.034	0.006	30.432	-0.035	-0.035	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	-0.006	29.988	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.060	-0.034	30.987	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.063	0.030	28.134	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.010	25.735	-0.048	-0.048	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.951	25.407	0.320	0.320	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	0.004	25.980	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.020	-0.006	19.469	0.014	0.014	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	0.002	21.823	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.847	-0.889	20.826	-0.597	-0.597	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.004	0.011	23.727	0.045	0.045	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.003	0.003	26.775	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.023	0.003	28.221	0.014	0.014	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.027	30.970	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.808	-0.883	30.508	-0.105	-0.105	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.008	-0.004	26.455	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.004	0.000	31.403	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.911	34.929	-0.051	-0.051	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.075	-0.036	30.478	0.016	0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.020	-0.011	31.986	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.031	35.283	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.012	36.993	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.044	0.026	33.352	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.068	-0.028	38.057	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.007	-0.008	40.461	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.057	-0.020	38.833	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.044	39.366	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.013	42.590	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	-0.003	40.522	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.072	0.066	41.015	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.021	35.509	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.001	36.981	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.815	-0.893	38.863	-0.124	-0.124	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	-0.001	35.360	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.081	-0.036	34.541	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.000	35.218	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.040	-0.020	37.244	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.035	0.009	29.487	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.893	0.940	32.872	0.209	0.209	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.886	-0.925	34.344	-0.211	-0.211	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.012	32.720	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.014	28.017	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.090	-0.029	31.450	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.002	0.006	34.219	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.043	32.234	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.018	30.660	0.028	0.028	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.100	-0.055	34.803	0.024	0.024	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.010	35.462	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.911	0.982	35.934	0.196	0.196	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.041	-0.025	31.771	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.026	0.022	31.764	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.034	-0.020	30.334	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.004	29.388	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	0.010	26.838	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.049	0.005	27.790	0.014	0.014	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.002	23.652	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.016	27.028	0.051	0.051	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.772	-0.875	22.631	-0.291	-0.291	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.819	21.255	-0.510	-0.510	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.799	-0.881	17.903	-0.430	-0.430	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.001	22.246	0.083	0.083	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.017	0.001	24.133	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.032	-0.014	26.710	0.023	0.023	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.027	0.001	27.556	0.006	0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.748	-0.852	24.212	0.193	0.193	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.026	-0.008	27.819	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.011	0.008	30.836	0.007	0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.867	0.946	24.059	-0.305	-0.305	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.012	27.084	0.017	0.017	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.056	-0.017	31.120	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.064	34.551	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	NME	0	0.032	0.042	35.479	0.016	0.016	0.000	0.000	0.000	0.000
304	A	504	HOH	0	-0.056	-0.052	21.351	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	516	HOH	0	-0.018	-0.031	11.337	0.073	0.073	0.000	0.000	0.000	0.000
306	A	526	HOH	0	-0.032	-0.044	40.501	0.000	0.000	0.000	0.000	0.000	0.000
307	A	528	HOH	0	-0.030	-0.027	39.795	0.003	0.003	0.000	0.000	0.000	0.000
308	A	532	HOH	0	-0.053	-0.047	28.343	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	537	HOH	0	-0.034	-0.024	38.441	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	538	HOH	0	0.008	-0.001	24.718	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	544	HOH	0	0.029	0.014	24.325	0.003	0.003	0.000	0.000	0.000	0.000
312	A	546	HOH	0	-0.005	-0.006	8.206	0.288	0.288	0.000	0.000	0.000	0.000
313	A	547	HOH	0	-0.014	-0.030	17.392	0.015	0.015	0.000	0.000	0.000	0.000
314	A	553	HOH	0	-0.020	-0.045	26.268	0.007	0.007	0.000	0.000	0.000	0.000
315	A	555	HOH	0	-0.048	-0.051	15.415	-0.059	-0.059	0.000	0.000	0.000	0.000
316	A	562	HOH	0	-0.029	-0.028	22.642	0.025	0.025	0.000	0.000	0.000	0.000
317	A	566	HOH	0	-0.012	-0.024	4.727	0.483	0.512	-0.001	-0.003	-0.026	0.000
318	A	570	HOH	0	-0.036	-0.024	17.676	0.030	0.030	0.000	0.000	0.000	0.000
319	A	575	HOH	0	-0.030	-0.022	9.935	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	576	HOH	0	-0.057	-0.046	24.507	0.010	0.010	0.000	0.000	0.000	0.000
321	A	586	HOH	0	0.016	-0.001	18.462	0.067	0.067	0.000	0.000	0.000	0.000
322	A	589	HOH	0	-0.017	-0.019	9.971	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	603	HOH	0	-0.002	-0.011	26.025	0.013	0.013	0.000	0.000	0.000	0.000
324	A	604	HOH	0	0.051	0.031	7.922	0.054	0.054	0.000	0.000	0.000	0.000
325	A	613	HOH	0	-0.013	-0.017	23.456	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	617	HOH	0	0.035	0.017	3.108	0.034	0.407	0.036	-0.165	-0.244	-0.001
327	A	629	HOH	0	0.021	0.013	22.612	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	631	HOH	0	-0.010	-0.015	26.223	0.000	0.000	0.000	0.000	0.000	0.000
329	A	652	HOH	0	0.039	0.020	10.302	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	662	HOH	0	0.000	-0.007	24.887	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	664	HOH	0	0.047	0.020	23.929	0.014	0.014	0.000	0.000	0.000	0.000
332	A	710	HOH	0	-0.025	-0.018	41.755	0.001	0.001	0.000	0.000	0.000	0.000
333	A	747	HOH	0	0.022	0.006	15.478	0.044	0.044	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #303(A:401:U5G )