FMO DATABASE

FMODB ID: 6326Z

Calculation Name: 6WNP-A-Xray150

Preferred Name:

Target Type:

Ligand Name: boceprevir (bound form)

ligand 3-letter code: U5G

PDB ID: 6WNP

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-20

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	OptSideLSolv
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	372
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4730646.265208
FMO2-HF: Nuclear repulsion	4601943.325682
FMO2-HF: Total energy	-128702.939526
FMO2-MP2: Total energy	-129064.833572

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.
-111.5271	-70.0426	59.3962	-26.2580	-74.6227	0.0704

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.
-111.188	-69.608	59.399	-26.27	-74.705	-0.069

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 : -0.190 / q_NPA : -0.186

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	0.852	0.917	36.658	-0.061	-0.061	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.062	0.037	33.196	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.050	0.016	28.272	0.000	0.000	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.905	0.961	25.527	-0.129	-0.129	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.929	0.987	20.596	0.019	0.019	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	-0.002	22.805	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.064	0.037	19.929	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.066	-0.036	21.354	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.003	21.400	0.055	0.055	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.055	0.025	17.950	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.048	0.041	19.334	0.055	0.055	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.931	21.017	-0.267	-0.267	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.009	15.376	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.853	-0.942	16.273	0.810	0.810	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.081	-0.030	17.024	0.054	0.054	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.014	16.942	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.059	0.008	10.611	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.000	12.492	-0.154	-0.154	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.030	0.014	8.744	0.530	0.530	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.013	8.861	-0.340	-0.340	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.007	8.017	0.146	0.146	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.006	9.076	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.017	0.015	9.482	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.015	8.686	0.186	0.186	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.004	3.794	-0.618	-0.352	0.000	-0.022	-0.244	0.000
26	A	26	THR	0	0.013	-0.003	4.797	0.644	0.662	-0.001	-0.007	-0.009	0.000
27	A	27	LEU	0	-0.063	-0.023	3.134	-3.643	-1.310	0.235	-0.911	-1.656	0.005
28	A	28	ASN	0	-0.021	-0.015	4.911	-2.709	-2.557	-0.001	-0.006	-0.145	0.000
29	A	29	GLY	0	0.016	0.000	7.714	0.047	0.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.020	-0.001	10.882	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.021	13.918	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.004	17.178	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.918	20.285	0.212	0.212	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.925	-0.959	22.337	0.225	0.225	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.007	17.554	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.008	13.266	0.069	0.069	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.013	0.000	13.453	-0.119	-0.119	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.012	8.395	0.227	0.227	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.033	0.022	5.089	-0.707	-0.597	-0.001	-0.008	-0.100	0.000
40	A	40	ARG	1	0.858	0.919	6.049	1.293	1.293	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.025	0.003	2.290	-10.869	-6.956	4.735	-2.450	-6.197	-0.003
42	A	42	VAL	0	-0.028	-0.014	4.543	-0.610	-0.357	-0.001	-0.012	-0.240	0.000
43	A	43	ILE	0	-0.053	-0.029	6.538	-0.122	-0.122	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.022	4.050	0.140	0.278	0.000	-0.013	-0.125	0.000
45	A	45	THR	0	0.028	0.017	6.694	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.039	0.010	6.007	-0.226	-0.226	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.928	-0.978	6.707	-0.067	-0.067	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.901	-0.939	7.230	-0.559	-0.559	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.012	0.003	2.886	-2.948	-2.496	3.330	-0.678	-3.105	-0.005
50	A	50	LEU	0	0.003	0.007	4.616	-0.044	0.147	-0.001	-0.006	-0.183	0.000
51	A	51	ASN	0	-0.078	-0.058	7.015	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.048	0.059	4.366	0.032	0.141	-0.001	-0.007	-0.101	0.000
53	A	53	ASN	0	0.008	0.000	7.580	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.063	-0.010	3.299	-0.566	0.035	0.041	-0.167	-0.475	0.000
55	A	55	GLU	-1	-0.941	-0.963	9.958	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.895	-0.946	13.507	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.001	-0.010	8.312	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.021	12.171	0.051	0.051	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.009	13.476	0.062	0.062	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.822	0.921	14.894	0.305	0.305	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.959	11.599	0.459	0.459	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.034	0.015	16.508	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.025	0.005	18.240	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	0.002	18.372	0.038	0.038	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.052	-0.030	15.437	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.013	11.832	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.024	-0.010	13.239	0.020	0.020	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.022	12.596	0.090	0.090	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.011	13.566	-0.110	-0.110	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.031	14.329	0.169	0.169	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.006	16.325	-0.096	-0.096	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.030	16.982	0.029	0.029	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	0.011	19.522	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.005	15.668	0.085	0.085	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.007	17.853	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.940	0.974	18.773	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.041	0.020	16.613	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.092	-0.061	20.036	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	-0.001	20.941	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.008	16.388	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.005	16.650	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.037	10.940	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.007	13.163	0.047	0.047	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.016	12.024	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	-0.007	6.792	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.014	7.827	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.017	10.468	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.965	12.172	0.144	0.144	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	-0.004	13.007	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.943	0.986	16.730	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.014	18.273	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.924	-0.974	21.353	0.229	0.229	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.009	23.176	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.003	23.064	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.019	-0.001	20.400	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.002	23.005	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.904	0.955	21.858	-0.526	-0.526	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.013	22.418	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.012	0.010	21.709	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.925	0.965	24.665	-0.142	-0.142	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.039	-0.018	21.606	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.913	0.944	23.209	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.024	0.005	18.164	0.047	0.047	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.013	-0.018	20.458	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.853	0.953	13.956	0.631	0.631	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.013	-0.015	17.267	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.032	0.011	18.944	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.005	0.000	17.036	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.048	0.010	18.662	0.046	0.046	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.057	-0.023	20.756	0.038	0.038	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.022	19.637	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.015	13.233	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.048	0.043	17.603	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.001	10.909	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.005	13.393	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.032	0.026	9.646	0.346	0.346	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.012	8.437	-0.660	-0.660	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.022	0.016	5.820	1.564	1.564	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	0.000	7.092	-0.532	-0.532	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.017	8.801	-0.495	-0.495	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.023	10.850	-0.389	-0.389	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.008	-0.032	11.509	0.314	0.314	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.057	-0.010	11.585	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.036	0.005	13.393	-0.220	-0.220	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.046	-0.023	14.149	0.151	0.151	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.001	9.944	-0.212	-0.212	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.006	0.005	16.529	0.092	0.092	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.001	13.888	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.016	16.471	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.012	13.740	-0.152	-0.152	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.774	0.900	13.595	0.590	0.590	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.031	0.028	15.275	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.002	-0.008	10.715	0.064	0.064	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.018	11.114	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.005	0.015	7.953	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.004	10.142	0.331	0.331	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.951	0.985	10.819	0.385	0.385	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.024	9.953	0.217	0.217	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	-0.016	8.916	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.018	4.630	0.426	0.622	-0.001	-0.006	-0.188	0.000
141	A	141	LEU	0	0.050	0.032	3.752	-1.406	-1.003	0.005	-0.065	-0.343	0.000
142	A	142	ASN	0	0.041	-0.002	2.142	-2.362	2.058	3.682	-2.903	-5.199	-0.009
143	A	143	GLY	0	0.008	0.010	2.095	-3.847	-6.423	6.069	-0.376	-3.116	0.023
144	A	144	SER	0	0.043	0.009	2.976	1.487	-0.209	1.111	2.238	-1.654	0.002
146	A	146	GLY	0	0.055	0.013	3.647	-5.790	-0.902	0.031	-2.663	-2.256	-0.001
147	A	147	SER	0	-0.052	-0.010	6.549	-0.799	-0.799	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.010	-0.001	8.565	-0.394	-0.394	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.020	11.984	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.018	-0.024	14.581	-0.079	-0.079	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.005	18.323	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.027	-0.003	21.865	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.867	-0.936	24.704	0.096	0.096	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.008	-0.002	28.326	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.740	-0.944	28.400	0.175	0.175	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.170	-0.071	25.720	0.021	0.021	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.005	19.999	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.025	0.003	22.341	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	0.004	16.453	0.015	0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	-0.004	16.397	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.006	0.013	7.935	-0.288	-0.288	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.025	0.032	8.676	0.271	0.271	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.006	3.074	-2.512	-1.592	0.028	-0.170	-0.778	0.000
164	A	164	HIS	0	-0.021	-0.004	4.207	0.592	1.291	0.000	-0.116	-0.583	0.000
165	A	165	MET	0	-0.001	-0.008	2.194	-14.781	-8.039	9.599	-5.014	-11.326	-0.009
166	A	166	GLU	-1	-0.892	-0.945	2.162	-10.903	-7.764	4.435	-1.284	-6.291	0.013
167	A	167	LEU	0	0.006	0.002	2.142	-23.046	-19.278	8.287	-5.003	-7.051	-0.065
168	A	168	PRO	0	0.034	-0.001	2.082	1.183	1.399	2.079	0.017	-2.312	0.001
169	A	169	THR	0	-0.048	-0.030	4.963	0.324	0.481	-0.001	-0.013	-0.143	0.000
170	A	170	GLY	0	0.039	0.032	6.781	0.558	0.558	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.001	7.323	0.515	0.515	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.020	-0.014	4.888	-0.986	-0.986	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.015	5.554	0.231	0.231	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.000	6.743	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.026	0.002	8.111	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.773	-0.886	10.690	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.013	13.291	0.028	0.028	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.963	15.443	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.005	11.218	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.013	-0.006	10.719	-0.241	-0.241	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.023	0.001	4.318	-0.031	0.131	-0.001	-0.008	-0.153	0.000
182	A	182	TYR	0	-0.050	-0.005	10.275	0.192	0.192	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.035	0.010	10.015	-0.310	-0.310	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.009	-0.005	8.178	0.078	0.078	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.050	-0.018	4.777	-0.193	-0.030	-0.001	-0.003	-0.159	0.000
186	A	186	VAL	0	0.032	0.013	5.365	0.586	0.586	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.852	2.232	-4.077	-3.041	1.530	-0.709	-1.857	0.002
188	A	188	ARG	1	0.899	0.946	2.767	-0.477	0.761	1.130	-0.208	-2.160	-0.007
189	A	189	GLN	0	0.001	0.002	2.098	-16.449	-10.123	7.884	-4.334	-9.876	0.002
190	A	190	THR	0	-0.039	-0.020	2.655	-1.092	-0.919	0.332	0.670	-1.176	0.001
191	A	191	ALA	0	0.028	0.010	2.418	-3.328	-2.230	2.174	-1.059	-2.213	-0.013
192	A	192	GLN	0	0.031	-0.005	2.194	-2.627	-1.349	2.692	-0.933	-3.037	-0.006
193	A	193	ALA	0	-0.032	-0.002	3.908	-0.332	-0.132	0.001	-0.030	-0.170	0.000
194	A	194	ALA	0	0.029	0.018	6.524	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	0.002	7.846	0.227	0.227	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.016	11.578	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.916	13.506	-0.717	-0.717	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.006	15.198	0.046	0.046	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.042	-0.018	18.730	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.012	0.008	19.330	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	0.002	22.872	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.012	26.066	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.020	0.006	23.496	0.033	0.033	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.023	25.592	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.012	28.027	0.022	0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.003	0.010	29.596	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.014	-0.012	28.547	0.012	0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.005	30.670	0.013	0.013	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.012	33.738	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.019	32.048	0.011	0.011	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	-0.009	33.686	0.012	0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.010	0.004	35.135	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.021	-0.007	36.243	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.119	-0.070	34.315	0.017	0.017	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.009	37.857	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.902	-0.953	37.051	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.965	0.960	39.261	0.022	0.022	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.021	35.420	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	-0.001	36.781	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.051	-0.019	39.010	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.022	0.010	39.792	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.933	0.963	43.197	0.058	0.058	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.070	-0.024	42.326	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.083	0.048	41.845	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.044	37.146	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.060	0.038	39.900	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.034	33.573	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.007	35.013	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.867	-0.941	35.172	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.072	-0.037	30.676	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.056	0.015	30.941	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	0.001	30.458	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.058	-0.033	31.420	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.031	0.015	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.034	0.011	26.197	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.900	0.953	25.958	0.155	0.155	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	0.000	26.187	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.007	18.683	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.000	-0.013	21.976	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.842	-0.911	21.256	-0.437	-0.437	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	-0.027	24.021	0.035	0.035	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.014	27.157	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.003	28.661	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.007	31.409	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.903	-0.946	30.354	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.064	0.026	26.559	0.016	0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.022	31.454	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.851	-0.933	34.975	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.022	-0.004	29.973	0.014	0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.053	-0.029	31.862	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.014	0.015	35.074	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.026	-0.022	36.839	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.011	33.358	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.014	0.001	38.052	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.009	-0.012	40.228	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.018	38.740	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.025	-0.023	39.376	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.007	42.647	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.052	-0.013	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.034	40.951	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.042	0.019	35.623	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.017	-0.020	37.051	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.854	-0.933	38.964	-0.070	-0.070	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.005	35.225	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.030	34.651	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.010	-0.001	35.462	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.038	0.022	36.947	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.005	29.565	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.940	0.977	32.945	0.119	0.119	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.927	-0.963	34.486	-0.084	-0.084	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.011	32.624	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.024	28.062	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.077	-0.030	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.016	-0.012	34.207	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.008	0.020	32.431	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.017	30.342	0.011	0.011	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.069	-0.039	34.863	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.039	0.021	35.310	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.889	0.971	36.189	0.066	0.066	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.025	0.003	31.671	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.019	0.018	31.829	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	0.000	30.486	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	-0.003	29.561	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	0.001	26.058	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.046	0.007	27.795	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.014	23.310	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.016	26.707	0.020	0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.865	-0.937	22.607	-0.137	-0.137	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.873	21.017	-0.315	-0.315	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.834	-0.929	18.064	-0.287	-0.287	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.066	-0.040	22.314	0.054	0.054	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.020	24.255	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	0.000	26.919	0.022	0.022	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.013	0.005	27.684	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.713	-0.854	24.778	0.044	0.044	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	-0.007	27.902	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.001	-0.003	30.924	0.012	0.012	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.983	24.028	-0.148	-0.148	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.032	-0.029	27.014	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.030	31.362	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.018	34.340	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.005	0.013	33.898	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.027	-0.008	31.746	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.043	-0.018	31.211	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.049	-0.043	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.860	-0.848	29.646	0.225	0.225	0.000	0.000	0.000	0.000
308	A	509	HOH	0	-0.027	-0.011	22.998	0.009	0.009	0.000	0.000	0.000	0.000
309	A	516	HOH	0	-0.010	-0.003	44.973	0.000	0.000	0.000	0.000	0.000	0.000
310	A	528	HOH	0	0.001	-0.001	9.441	0.113	0.113	0.000	0.000	0.000	0.000
311	A	540	HOH	0	-0.042	-0.022	18.035	0.005	0.005	0.000	0.000	0.000	0.000
312	A	549	HOH	0	-0.003	-0.016	11.673	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	568	HOH	0	-0.003	-0.002	25.183	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	569	HOH	0	0.009	-0.006	26.483	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	579	HOH	0	-0.035	-0.016	24.186	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	582	HOH	0	-0.021	-0.012	10.224	0.099	0.099	0.000	0.000	0.000	0.000
317	A	588	HOH	0	0.017	0.005	18.919	0.015	0.015	0.000	0.000	0.000	0.000
318	A	589	HOH	0	-0.022	-0.009	23.066	0.004	0.004	0.000	0.000	0.000	0.000
319	A	590	HOH	0	-0.019	-0.008	4.559	-0.460	-0.427	-0.001	-0.001	-0.032	0.000
320	A	594	HOH	0	-0.034	-0.017	21.728	0.002	0.002	0.000	0.000	0.000	0.000
321	A	600	HOH	0	-0.005	-0.004	8.730	0.139	0.139	0.000	0.000	0.000	0.000
322	A	603	HOH	0	-0.020	-0.008	16.628	0.021	0.021	0.000	0.000	0.000	0.000
323	A	604	HOH	0	-0.015	-0.013	4.062	0.342	0.403	0.000	-0.010	-0.052	0.000
324	A	607	HOH	0	-0.018	-0.011	22.622	0.014	0.014	0.000	0.000	0.000	0.000
325	A	609	HOH	0	-0.019	-0.014	23.090	0.019	0.019	0.000	0.000	0.000	0.000
326	A	618	HOH	0	-0.028	-0.017	15.614	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	620	HOH	0	-0.010	-0.003	14.775	-0.035	-0.035	0.000	0.000	0.000	0.000
328	A	624	HOH	0	0.003	0.000	10.380	-0.018	-0.018	0.000	0.000	0.000	0.000
329	A	625	HOH	0	-0.016	-0.007	21.392	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	626	HOH	0	-0.019	-0.011	22.575	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	630	HOH	0	0.012	0.000	18.147	0.024	0.024	0.000	0.000	0.000	0.000
332	A	634	HOH	0	-0.028	-0.011	22.296	0.010	0.010	0.000	0.000	0.000	0.000
333	A	635	HOH	0	-0.005	-0.010	9.346	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	638	HOH	0	-0.030	-0.012	12.200	0.062	0.062	0.000	0.000	0.000	0.000
335	A	641	HOH	0	-0.008	-0.010	34.138	0.003	0.003	0.000	0.000	0.000	0.000
336	A	642	HOH	0	-0.001	-0.001	42.076	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	644	HOH	0	-0.021	-0.009	17.703	0.010	0.010	0.000	0.000	0.000	0.000
338	A	645	HOH	0	-0.005	-0.003	13.060	0.045	0.045	0.000	0.000	0.000	0.000
339	A	648	HOH	0	0.004	-0.006	24.055	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	649	HOH	0	-0.002	-0.004	16.931	0.015	0.015	0.000	0.000	0.000	0.000
341	A	653	HOH	0	-0.001	-0.010	6.814	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	655	HOH	0	0.006	-0.005	16.810	0.001	0.001	0.000	0.000	0.000	0.000
343	A	657	HOH	0	-0.002	-0.005	10.354	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	659	HOH	0	-0.042	-0.017	21.857	-0.025	-0.025	0.000	0.000	0.000	0.000
345	A	663	HOH	0	-0.008	-0.006	13.418	-0.055	-0.055	0.000	0.000	0.000	0.000
346	A	665	HOH	0	0.025	0.012	14.618	0.012	0.012	0.000	0.000	0.000	0.000
347	A	667	HOH	0	-0.029	-0.014	17.628	-0.035	-0.035	0.000	0.000	0.000	0.000
348	A	674	HOH	0	-0.008	-0.004	11.827	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	687	HOH	0	-0.030	-0.014	9.529	0.012	0.012	0.000	0.000	0.000	0.000
350	A	688	HOH	0	0.004	0.002	24.121	0.012	0.012	0.000	0.000	0.000	0.000
351	A	689	HOH	0	-0.009	-0.006	26.144	0.008	0.008	0.000	0.000	0.000	0.000
352	A	691	HOH	0	-0.014	-0.008	11.782	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	698	HOH	0	0.003	0.001	26.660	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	708	HOH	0	0.004	-0.003	20.469	-0.018	-0.018	0.000	0.000	0.000	0.000
355	A	710	HOH	0	0.011	0.004	8.960	0.086	0.086	0.000	0.000	0.000	0.000
356	A	713	HOH	0	0.024	0.010	16.987	0.007	0.007	0.000	0.000	0.000	0.000
357	A	716	HOH	0	0.019	0.006	27.189	0.012	0.012	0.000	0.000	0.000	0.000
358	A	721	HOH	0	-0.011	-0.002	16.893	0.013	0.013	0.000	0.000	0.000	0.000
359	A	723	HOH	0	-0.015	-0.008	14.929	-0.043	-0.043	0.000	0.000	0.000	0.000
360	A	736	HOH	0	-0.008	-0.006	26.335	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	741	HOH	0	-0.005	-0.005	5.337	0.143	0.143	0.000	0.000	0.000	0.000
362	A	744	HOH	0	-0.013	-0.009	19.619	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	746	HOH	0	0.026	0.011	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	747	HOH	0	0.027	0.009	28.346	0.007	0.007	0.000	0.000	0.000	0.000
365	A	748	HOH	0	0.027	0.010	23.900	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	751	HOH	0	0.025	0.008	32.131	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	770	HOH	0	-0.014	-0.007	13.224	-0.049	-0.049	0.000	0.000	0.000	0.000
368	A	773	HOH	0	0.038	0.013	23.107	0.002	0.002	0.000	0.000	0.000	0.000
369	A	774	HOH	0	0.028	0.009	20.285	0.011	0.011	0.000	0.000	0.000	0.000
370	A	784	HOH	0	-0.011	-0.007	18.610	0.010	0.010	0.000	0.000	0.000	0.000
371	A	803	HOH	0	-0.002	0.002	14.951	-0.028	-0.028	0.000	0.000	0.000	0.000
372	A	825	HOH	0	-0.004	-0.003	18.559	-0.011	-0.011	0.000	0.000	0.000	0.000

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