FMO DATABASE

FMODB ID: JMG49

Calculation Name: 6ZRU-A-Xray162

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 6ZRU

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-10-05

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	326
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4458950.36283
FMO2-HF: Nuclear repulsion	4334522.056592
FMO2-HF: Total energy	-124428.306238
FMO2-MP2: Total energy	-124779.144409

3D Structure

Snapshot

Ligand structure

U5G

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.
-107.4001	-64.6082	59.7391	-27.2978	-75.2332	0.0581

Interactive mode: IFIE and PIEDA for fragment #305(A:503:U5G )

Summations of interaction energy for fragment #305(A:503: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.
-108.265	-64.94	63.498	-29.38	-77.444	-0.071

Interaction energy analysis for fragmet #305(A:503:U5G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.198 / q_NPA : -0.200

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	0.835	0.910	36.791	-0.114	-0.114	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.074	0.047	33.254	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.004	-0.003	27.769	0.009	0.009	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.969	24.953	-0.187	-0.187	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.927	0.980	19.468	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.024	0.004	22.724	0.032	0.032	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.021	19.604	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.016	-0.005	21.377	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.010	21.164	0.061	0.061	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.052	0.014	17.835	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.030	19.275	0.064	0.064	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.894	0.935	21.016	-0.427	-0.427	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.019	15.448	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.883	-0.948	16.480	0.944	0.944	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.080	-0.027	17.191	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.017	17.047	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.006	10.725	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.004	0.004	12.887	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.009	9.354	0.442	0.442	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.024	-0.029	9.115	-0.312	-0.312	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.033	0.021	8.298	0.081	0.081	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	0.004	9.508	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.016	-0.012	9.700	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.017	10.005	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.024	3.970	-0.602	-0.397	-0.001	-0.016	-0.189	0.000
26	A	26	THR	0	0.010	-0.003	5.317	0.561	0.561	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.069	-0.026	3.350	-2.183	-0.648	0.083	-0.552	-1.066	0.003
28	A	28	ASN	0	-0.032	-0.017	5.282	-2.455	-2.301	-0.001	-0.002	-0.150	0.000
29	A	29	GLY	0	0.004	-0.005	7.983	0.220	0.220	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.002	11.174	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.059	-0.034	14.135	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.003	-0.003	17.406	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.823	-0.924	20.486	0.448	0.448	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.911	-0.957	22.567	0.455	0.455	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	0.004	18.000	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.006	13.703	0.058	0.058	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.007	13.760	-0.092	-0.092	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	-0.002	8.594	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.018	5.319	-0.441	-0.441	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.863	0.917	6.137	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	41	HIS	1	0.919	0.966	2.294	-13.033	-9.779	4.067	-1.953	-5.368	0.010
42	A	42	VAL	0	-0.035	-0.022	4.588	-0.798	-0.584	-0.001	-0.013	-0.200	0.000
43	A	43	ILE	0	-0.037	-0.023	6.747	-0.413	-0.413	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.063	-0.014	4.222	-0.097	0.034	-0.001	-0.010	-0.120	0.000
45	A	45	THR	0	0.024	0.023	6.815	-0.204	-0.204	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.007	-0.031	5.678	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.912	-0.955	5.941	-0.182	-0.182	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.784	-0.909	7.120	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.046	-0.005	2.309	-2.928	-2.861	5.773	-1.178	-4.661	-0.007
50	A	50	LEU	0	-0.013	0.007	3.879	-0.345	0.171	0.002	-0.116	-0.403	-0.001
51	A	51	ASN	0	-0.093	-0.059	6.759	0.064	0.064	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.051	3.956	-0.121	0.032	0.000	-0.016	-0.137	0.000
53	A	53	ASN	0	0.044	0.023	7.227	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.060	-0.011	3.109	-0.541	0.147	0.067	-0.207	-0.548	-0.001
55	A	55	GLU	-1	-0.909	-0.955	9.772	0.095	0.095	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.950	13.509	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.092	-0.047	8.197	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.027	12.117	0.025	0.025	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.024	0.028	13.311	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.884	0.945	13.867	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.857	0.948	11.980	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.060	0.025	16.348	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.004	-0.004	18.547	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.007	18.735	0.048	0.048	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.025	-0.013	15.874	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.002	12.080	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.016	13.544	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.006	13.072	0.109	0.109	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.001	0.003	14.087	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.050	0.024	14.763	0.168	0.168	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.005	16.694	-0.096	-0.096	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.025	17.118	0.064	0.064	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.004	0.006	19.389	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	0.012	15.791	0.070	0.070	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.003	18.237	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	0.979	19.726	-0.309	-0.309	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	0.011	17.535	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.054	20.882	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.012	21.534	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.013	-0.011	16.468	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.049	-0.014	16.768	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.027	0.041	10.843	0.094	0.094	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.015	0.006	13.504	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.011	-0.008	11.930	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.022	-0.010	6.629	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	-0.006	7.801	0.286	0.286	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	0.002	10.524	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.915	0.977	12.316	-0.347	-0.347	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.015	-0.003	13.283	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.941	0.989	17.076	-0.308	-0.308	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.015	-0.009	19.177	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.956	22.010	0.373	0.373	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.061	-0.013	23.639	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.002	23.560	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.038	-0.018	19.445	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.001	23.210	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.887	0.940	22.173	-0.642	-0.642	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.038	0.030	22.628	0.053	0.053	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.007	21.732	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.000	0.988	24.709	-0.288	-0.288	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.021	21.896	0.033	0.033	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.920	0.957	23.357	-0.370	-0.370	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.014	18.551	0.064	0.064	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.007	20.443	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.877	0.953	14.014	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.020	16.873	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.017	0.007	19.055	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	-0.003	17.693	0.032	0.032	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.016	19.221	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.028	-0.020	21.190	0.018	0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.053	-0.033	19.608	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.005	13.192	0.036	0.036	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.049	0.041	17.483	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.004	10.809	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.017	0.006	13.356	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.020	9.484	0.338	0.338	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.007	8.373	-0.632	-0.632	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.062	0.039	5.530	1.595	1.595	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.034	-0.017	7.147	-0.535	-0.535	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.057	0.029	8.856	-0.417	-0.417	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.019	10.885	-0.372	-0.372	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.038	11.487	0.301	0.301	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.009	0.013	11.437	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.019	-0.013	13.388	-0.220	-0.220	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.012	13.921	0.187	0.187	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.029	-0.015	9.976	-0.204	-0.204	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.036	0.019	16.271	0.139	0.139	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.037	-0.007	13.840	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.020	16.408	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.016	13.959	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.801	0.909	13.550	0.328	0.328	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.068	0.047	15.557	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.077	-0.020	10.500	0.121	0.121	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.026	11.440	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.038	-0.016	8.132	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.005	-0.010	10.061	0.155	0.155	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.944	0.974	10.936	0.458	0.458	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.025	9.904	0.129	0.129	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.076	-0.035	8.762	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.035	0.001	4.745	0.082	0.286	-0.001	-0.009	-0.194	0.000
141	A	141	LEU	0	0.053	0.039	3.665	-1.516	-0.765	0.020	-0.240	-0.531	-0.001
142	A	142	ASN	0	0.017	-0.024	2.277	-2.797	2.087	2.555	-2.351	-5.088	-0.006
143	A	143	GLY	0	0.038	0.020	2.091	-1.634	-4.876	7.417	-1.203	-2.972	0.018
144	A	144	SER	0	-0.003	0.011	2.676	-2.401	-2.566	1.592	0.459	-1.887	0.004
146	A	146	GLY	0	0.062	0.009	3.661	-6.207	-0.923	0.040	-2.912	-2.412	-0.005
147	A	147	SER	0	-0.023	0.007	6.512	-0.796	-0.796	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.002	8.531	-0.243	-0.243	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.046	-0.029	12.005	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.014	-0.034	14.567	-0.049	-0.049	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.012	0.006	18.345	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.020	21.942	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.892	-0.941	24.635	0.273	0.273	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.020	0.003	28.093	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.958	-0.977	28.543	0.335	0.335	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.085	-0.041	26.772	0.037	0.037	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.014	0.010	20.023	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	0.001	22.335	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.006	16.469	0.016	0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.007	-0.003	16.296	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.001	0.018	7.979	-0.206	-0.206	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.002	0.035	8.708	0.214	0.214	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.016	2.726	-1.989	-0.882	0.067	-0.236	-0.938	0.000
164	A	164	HIS	0	-0.028	-0.026	4.221	0.805	1.491	-0.001	-0.131	-0.554	0.000
165	A	165	MET	0	0.016	-0.002	2.193	-17.149	-10.779	10.438	-5.382	-11.426	-0.023
166	A	166	GLU	-1	-0.892	-0.943	2.071	-11.496	-9.716	4.925	-0.921	-5.784	0.018
167	A	167	LEU	0	-0.013	-0.021	2.238	-17.928	-13.222	4.709	-3.585	-5.830	-0.038
168	A	168	PRO	0	0.041	-0.011	2.109	1.459	0.514	3.320	-0.357	-2.019	0.004
169	A	169	THR	0	-0.057	-0.014	4.737	0.688	0.853	-0.001	-0.022	-0.142	0.000
170	A	170	GLY	0	0.032	0.030	6.577	0.581	0.581	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.074	-0.031	6.890	0.718	0.718	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.002	0.024	4.953	-0.703	-0.703	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	0.023	5.948	-0.167	-0.167	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	-0.006	6.678	0.346	0.346	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.003	8.063	-0.220	-0.220	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.776	-0.895	10.633	0.537	0.537	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.037	13.250	0.112	0.112	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.967	-0.968	15.515	0.334	0.334	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.003	11.197	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.005	-0.003	10.695	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.029	-0.010	4.263	-0.048	0.109	-0.001	-0.009	-0.147	0.000
182	A	182	TYR	0	-0.078	-0.015	10.221	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.069	0.017	10.329	-0.108	-0.108	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.071	-0.035	8.510	0.122	0.122	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	0.010	4.750	-0.289	-0.135	-0.001	-0.005	-0.147	0.000
186	A	186	VAL	0	-0.003	-0.002	5.571	0.331	0.331	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.746	-0.884	2.212	-0.963	-0.177	2.009	-0.710	-2.085	0.000
188	A	188	ARG	1	0.914	0.947	2.788	-1.601	-0.621	1.809	-0.045	-2.743	-0.011
189	A	189	GLN	0	0.017	0.012	2.392	-9.964	-2.383	4.319	-3.450	-8.450	0.005
190	A	190	THR	0	-0.057	-0.040	3.027	-3.643	-2.867	0.409	0.629	-1.814	-0.001
191	A	191	ALA	0	0.017	0.002	2.445	-4.177	-2.976	2.959	-1.246	-2.915	-0.018
192	A	192	GLN	0	0.034	0.011	2.181	-1.592	-0.096	3.016	-0.954	-3.558	-0.003
193	A	193	ALA	0	-0.013	0.002	3.049	-1.867	-0.710	0.153	-0.556	-0.754	-0.006
194	A	194	ALA	0	-0.003	0.002	5.907	0.286	0.286	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.004	7.751	0.060	0.060	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.010	11.233	-0.122	-0.122	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.871	-0.939	13.023	-0.521	-0.521	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.000	0.011	14.868	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.011	18.494	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.012	0.025	19.368	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.007	22.800	0.026	0.026	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.001	26.155	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.055	0.018	23.318	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.016	25.202	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.036	-0.017	27.636	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.025	29.468	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.015	-0.005	28.021	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.006	30.382	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.023	-0.015	33.285	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.009	0.004	31.615	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.018	33.164	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	-0.008	34.640	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.014	36.023	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.097	-0.059	34.098	0.014	0.014	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.017	0.018	37.341	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.890	-0.940	35.309	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.990	0.964	37.835	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.017	34.772	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.008	35.945	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.059	-0.032	38.312	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.015	39.151	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.906	0.934	42.461	0.038	0.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.014	0.010	41.624	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.035	41.589	0.003	0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.026	36.894	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.041	0.018	39.131	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.035	34.137	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.018	34.737	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.866	-0.925	35.011	-0.117	-0.117	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.049	0.006	29.934	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.011	-0.012	30.820	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.001	30.235	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.044	-0.023	30.921	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.012	0.002	27.471	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.003	26.041	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.965	25.363	0.195	0.195	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.016	25.247	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	0.002	17.934	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.003	21.543	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.903	-0.951	21.038	-0.217	-0.217	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.034	-0.028	24.064	0.021	0.021	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.006	0.011	27.577	0.009	0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.019	0.000	29.445	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.016	32.068	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.824	-0.907	31.605	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	-0.003	27.047	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.019	31.937	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.862	-0.933	35.461	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.028	30.357	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.047	-0.018	31.773	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.013	0.021	35.197	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.022	36.728	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.016	33.078	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	0.003	-0.006	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.011	-0.015	40.049	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.010	38.390	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.028	39.228	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.013	0.007	42.428	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.075	-0.028	40.057	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.088	0.039	40.734	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.023	35.376	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.003	37.046	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.831	-0.931	38.750	-0.040	-0.040	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.043	0.004	34.908	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.043	-0.039	34.275	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.026	34.938	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.028	0.001	36.674	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	0.009	29.170	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.915	0.955	32.537	0.092	0.092	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.912	-0.960	33.627	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	-0.003	31.755	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.074	-0.033	27.396	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.036	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.058	-0.029	33.155	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.001	0.017	31.128	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.008	-0.008	30.378	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.026	33.437	0.015	0.015	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.006	33.802	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.902	0.971	34.748	0.060	0.060	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.002	30.955	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.001	31.382	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.004	30.165	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.001	29.169	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.011	0.010	25.720	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.002	-0.004	27.303	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.021	-0.018	22.705	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.014	26.015	0.029	0.029	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.891	-0.943	22.208	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.753	-0.893	20.675	-0.191	-0.191	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.804	-0.916	17.863	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.034	-0.017	22.173	0.060	0.060	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.020	24.207	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	0.012	26.808	0.013	0.013	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.016	0.000	27.890	0.010	0.010	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.725	-0.857	24.423	0.212	0.212	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	-0.015	27.697	0.012	0.012	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.002	-0.010	30.673	0.005	0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.928	0.959	28.677	-0.180	-0.180	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.048	0.032	27.814	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.041	31.104	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.028	34.442	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.045	-0.003	33.517	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.068	-0.035	31.365	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.956	30.958	0.280	0.280	0.000	0.000	0.000	0.000
306	A	601	HOH	0	-0.040	-0.026	18.500	0.004	0.004	0.000	0.000	0.000	0.000
307	A	602	HOH	0	-0.031	-0.013	24.695	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	603	HOH	0	0.011	-0.009	11.767	0.063	0.063	0.000	0.000	0.000	0.000
309	A	605	HOH	0	-0.005	-0.001	24.187	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	606	HOH	0	0.005	-0.004	8.965	0.056	0.056	0.000	0.000	0.000	0.000
311	A	607	HOH	0	0.006	-0.005	26.202	0.003	0.003	0.000	0.000	0.000	0.000
312	A	608	HOH	0	-0.008	-0.005	10.919	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	609	HOH	0	0.006	-0.003	20.794	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	610	HOH	0	-0.030	-0.017	4.708	0.168	0.212	-0.001	-0.004	-0.039	0.000
315	A	611	HOH	0	0.014	0.003	1.918	-1.212	-0.721	3.759	-2.077	-2.173	-0.012
316	A	612	HOH	0	0.014	0.008	14.965	0.012	0.012	0.000	0.000	0.000	0.000
317	A	613	HOH	0	0.007	0.001	10.368	-0.062	-0.062	0.000	0.000	0.000	0.000
318	A	615	HOH	0	-0.027	-0.017	22.760	0.010	0.010	0.000	0.000	0.000	0.000
319	A	616	HOH	0	0.007	0.001	15.325	0.037	0.037	0.000	0.000	0.000	0.000
320	A	617	HOH	0	0.014	0.006	9.422	0.107	0.107	0.000	0.000	0.000	0.000
321	A	618	HOH	0	0.006	-0.006	18.106	0.005	0.005	0.000	0.000	0.000	0.000
322	A	619	HOH	0	0.029	0.009	10.469	0.046	0.046	0.000	0.000	0.000	0.000
323	A	620	HOH	0	-0.006	-0.005	23.922	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	621	HOH	0	0.005	0.000	19.457	0.003	0.003	0.000	0.000	0.000	0.000
325	A	622	HOH	0	0.028	0.010	26.702	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	623	HOH	0	0.013	0.005	24.304	-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:503:U5G )