FMO DATABASE

FMODB ID: R12Q8

Calculation Name: 6XB2-A-Xray160

Preferred Name:

Target Type:

Ligand Name: 1-ethyl-pyrrolidine-2,5-dione

ligand 3-letter code: NEN

PDB ID: 6XB2

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-09-23

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	331
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4410261.038731
FMO2-HF: Nuclear repulsion	4285934.177633
FMO2-HF: Total energy	-124326.861098
FMO2-MP2: Total energy	-124676.733608

3D Structure

Snapshot

Ligand structure

NEN

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.
-15.0622	-4.7044	4.7037	-4.2805	-10.7810	0.0305

Interactive mode: IFIE and PIEDA for fragment #307(A:402:NEN )

Summations of interaction energy for fragment #307(A:402:NEN )

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.
-15.447	-5.088	4.705	-4.278	-10.78	-0.03

Interaction energy analysis for fragmet #307(A:402:NEN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.165 / q_NPA : -0.158

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	0.828	0.908	38.162	0.058	0.058	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.079	0.046	35.526	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.023	0.007	30.332	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.919	0.950	27.623	0.070	0.070	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.805	0.891	22.202	0.085	0.085	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.002	24.228	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.048	0.032	20.530	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.009	21.868	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	-0.002	21.865	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.007	18.678	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.037	19.905	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.782	0.857	21.314	0.200	0.200	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.017	15.727	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.845	-0.901	16.578	-0.340	-0.340	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.103	-0.054	16.827	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.010	0.005	16.820	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.004	10.651	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.002	12.031	0.109	0.109	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.001	8.919	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.015	8.332	0.101	0.101	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	-0.011	7.781	0.066	0.066	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.046	-0.018	8.572	-0.285	-0.285	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.016	8.835	0.227	0.227	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.020	8.198	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.004	3.065	-0.260	0.666	0.140	-0.279	-0.787	0.002
26	A	26	THR	0	0.012	0.005	4.666	-1.386	-1.333	-0.001	-0.009	-0.042	0.000
27	A	27	LEU	0	-0.039	-0.009	2.277	-0.011	0.926	1.584	-0.764	-1.757	-0.003
28	A	28	ASN	0	-0.038	-0.021	4.362	1.242	1.365	0.000	-0.022	-0.100	0.000
29	A	29	GLY	0	0.028	0.010	7.063	-0.424	-0.424	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.025	-0.009	10.004	0.115	0.115	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.011	-0.010	13.294	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	0.000	16.439	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.787	-0.886	19.517	-0.289	-0.289	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.899	21.271	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	-0.001	16.762	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.010	12.239	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.005	12.627	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.002	7.499	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.022	4.679	0.452	0.497	-0.001	-0.005	-0.039	0.000
40	A	40	ARG	1	0.869	0.911	6.783	0.775	0.775	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.019	-0.026	2.550	-9.116	-6.110	2.167	-1.685	-3.487	-0.023
42	A	42	VAL	0	0.008	0.005	4.334	0.033	0.249	-0.001	-0.018	-0.196	0.000
43	A	43	ILE	0	-0.066	-0.028	5.864	0.783	0.783	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.023	4.787	0.071	0.099	-0.001	-0.003	-0.023	0.000
45	A	45	THR	0	-0.008	-0.034	5.536	0.434	0.434	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.024	4.897	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.963	-0.977	5.964	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.775	-0.863	7.340	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.005	2.638	-0.875	-0.148	0.245	-0.170	-0.802	0.001
50	A	50	LEU	0	0.004	0.020	6.114	0.080	0.080	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.076	-0.044	9.309	0.011	0.011	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.042	8.230	0.021	0.021	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.031	0.012	10.682	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.068	-0.010	7.237	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.874	-0.942	12.935	-0.293	-0.293	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.895	16.313	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.026	-0.013	9.863	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.030	-0.036	13.499	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.010	14.732	0.018	0.018	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.737	0.849	15.758	0.065	0.065	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.863	0.962	10.533	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.006	16.200	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.007	0.004	17.560	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.007	-0.002	17.980	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.011	-0.003	14.844	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.001	11.378	0.060	0.060	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	-0.001	13.071	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.016	12.608	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.005	0.021	13.412	0.037	0.037	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.043	0.017	14.045	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.004	15.651	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.007	-0.021	17.056	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	0.002	19.726	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.044	-0.031	18.071	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.004	17.382	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.967	18.787	0.093	0.093	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.015	15.966	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.029	19.348	0.029	0.029	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.001	20.563	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.020	16.119	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.001	16.786	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.028	13.957	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.014	0.025	15.177	0.071	0.071	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.020	15.214	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	-0.011	10.799	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.009	0.002	10.144	-0.326	-0.326	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.015	10.611	0.196	0.196	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.946	12.378	0.362	0.362	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.006	12.157	0.083	0.083	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.925	16.000	0.207	0.207	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.001	17.504	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.873	-0.959	20.357	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.064	-0.018	22.467	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.009	22.221	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.044	-0.034	19.143	0.055	0.055	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.020	0.012	22.271	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.939	21.481	0.250	0.250	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.016	22.198	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.005	21.766	0.027	0.027	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.909	0.923	24.402	0.166	0.166	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.043	20.843	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.911	0.964	22.828	0.256	0.256	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.004	17.675	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.006	20.286	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.899	17.566	0.318	0.318	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	-0.004	18.649	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.024	-0.004	21.919	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.006	-0.018	21.903	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.013	22.716	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.017	0.019	23.122	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.015	21.439	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.025	-0.011	14.698	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.020	18.355	0.029	0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.020	11.782	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.008	13.664	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.033	10.092	-0.194	-0.194	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.014	9.020	0.273	0.273	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.036	0.000	6.128	-0.401	-0.401	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.023	-0.012	6.949	0.323	0.323	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.050	0.025	8.470	0.126	0.126	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.025	-0.002	10.417	0.065	0.065	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.024	-0.035	11.890	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.019	0.002	11.979	0.087	0.087	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.007	-0.009	13.909	0.085	0.085	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.031	-0.013	14.575	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.016	11.103	0.072	0.072	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.005	0.008	17.342	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.036	0.006	16.383	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.005	18.917	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.009	0.033	15.842	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.754	0.848	18.306	0.073	0.073	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.015	20.398	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	0.002	18.657	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.022	0.003	17.397	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.016	0.013	14.096	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.002	11.813	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.939	13.611	0.025	0.025	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.013	12.187	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.027	11.602	0.103	0.103	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.003	6.139	-0.288	-0.288	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.056	0.043	6.740	0.404	0.404	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.053	0.014	3.580	-2.333	-1.094	0.044	-0.341	-0.941	-0.001
143	A	143	GLY	0	0.042	0.020	2.420	-0.907	0.323	0.496	-0.584	-1.141	-0.003
144	A	144	SER	0	-0.024	-0.017	3.373	-1.351	-0.643	0.039	-0.136	-0.612	-0.002
146	A	146	GLY	0	0.027	-0.006	3.873	0.690	1.508	-0.005	-0.184	-0.629	-0.001
147	A	147	SER	0	-0.046	-0.024	6.736	0.944	0.944	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	-0.004	8.998	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.040	-0.027	12.331	0.108	0.108	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.038	15.145	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.012	18.713	0.053	0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.013	22.396	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.904	-0.950	25.152	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.007	28.645	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.822	-0.901	28.999	-0.179	-0.179	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.011	26.889	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.004	20.277	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	-0.004	22.208	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.029	16.474	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.030	17.436	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.015	0.019	9.743	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.037	8.422	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.013	0.007	5.269	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	0.000	5.598	-1.987	-1.987	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.000	4.181	-0.191	-0.004	0.000	-0.074	-0.113	0.000
166	A	166	GLU	-1	-0.864	-0.920	4.996	0.289	0.405	-0.001	-0.004	-0.111	0.000
167	A	167	LEU	0	-0.021	-0.001	6.863	0.216	0.216	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.013	-0.010	9.844	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.023	11.652	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.021	11.221	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.050	-0.011	12.064	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.028	7.975	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.016	8.917	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.001	8.768	-0.211	-0.211	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.006	10.782	0.108	0.108	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.742	-0.843	13.060	-0.549	-0.549	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.013	13.344	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.951	-0.964	15.405	-0.362	-0.362	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.010	13.302	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.034	14.294	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	0.012	9.012	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.069	-0.020	14.707	0.107	0.107	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.032	15.250	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.016	17.149	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.003	0.011	11.974	0.050	0.050	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.056	0.026	11.875	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.685	-0.794	6.934	-0.773	-0.773	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.872	0.933	7.474	-0.153	-0.153	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.001	6.108	0.048	0.048	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.005	0.000	8.116	-0.085	-0.085	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.011	11.749	0.083	0.083	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	-0.003	10.371	-0.156	-0.156	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.019	0.002	14.509	0.052	0.052	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.012	15.838	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.008	-0.008	17.599	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.009	20.848	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.869	20.354	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.039	22.664	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.005	25.011	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	-0.006	23.650	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.029	28.111	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.051	0.018	30.702	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.002	0.006	26.162	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.019	30.271	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.008	31.964	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.015	32.048	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	-0.003	31.135	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	0.003	33.262	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.007	-0.016	36.686	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.017	34.297	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.011	36.242	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	0.004	37.617	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.014	0.005	38.372	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.087	-0.059	36.745	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	0.003	39.913	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.851	-0.929	38.565	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.921	0.929	41.320	0.032	0.032	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.055	-0.024	38.987	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.004	39.483	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.029	43.022	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.016	0.000	45.269	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.885	0.924	47.859	0.016	0.016	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.001	0.001	47.916	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.010	-0.006	48.155	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.016	0.003	43.823	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.026	-0.051	46.408	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.024	39.759	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.001	41.814	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.834	-0.888	42.491	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.002	0.005	36.582	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.030	-0.001	37.818	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.030	-0.002	38.010	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.006	38.805	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	-0.010	35.003	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.038	0.003	33.982	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.879	0.965	34.140	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.026	33.601	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.033	-0.009	28.549	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.013	29.259	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.856	-0.878	27.934	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.015	0.009	30.783	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.030	-0.018	33.667	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.003	-0.032	35.087	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.024	37.565	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.789	-0.879	35.573	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.005	32.422	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.006	36.175	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.914	39.280	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.028	33.101	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.014	35.263	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.027	38.300	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.006	-0.012	39.269	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.014	35.552	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.019	40.273	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.019	43.251	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.027	40.450	0.003	0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.043	41.801	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.014	44.971	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.005	44.163	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.046	44.579	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.026	40.087	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.015	0.004	42.377	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.809	-0.896	44.471	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	-0.001	39.488	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.042	40.047	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.007	41.110	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.003	-0.003	42.035	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.004	35.186	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.840	0.888	39.066	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.798	-0.888	40.801	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.003	37.801	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.006	34.470	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.063	-0.012	37.738	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.062	-0.041	40.683	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.030	0.028	37.876	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.040	-0.030	34.783	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.021	38.993	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.012	38.794	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.893	0.959	38.764	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.004	35.309	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.013	0.004	35.218	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.008	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.028	-0.006	32.622	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	0.007	30.342	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.002	31.635	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.028	-0.011	27.748	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.010	0.000	31.265	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.876	25.719	-0.068	-0.068	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.736	-0.822	25.204	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.764	-0.860	20.375	-0.133	-0.133	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.012	24.803	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.011	-0.010	26.257	0.014	0.014	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.058	0.003	28.934	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.026	0.015	29.750	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.717	-0.790	26.338	-0.165	-0.165	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.018	29.532	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.020	32.634	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.871	0.929	26.329	0.170	0.170	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.015	-0.031	29.021	0.013	0.013	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.052	32.602	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.051	-0.025	35.760	0.006	0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.012	34.452	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.017	-0.010	32.090	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.043	-0.019	31.852	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.054	-0.033	28.356	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.828	-0.882	29.296	-0.172	-0.172	0.000	0.000	0.000	0.000
308	A	506	HOH	0	-0.008	-0.026	20.336	0.019	0.019	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.005	-0.006	10.168	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	509	HOH	0	-0.020	-0.035	29.038	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.011	-0.014	24.054	0.004	0.004	0.000	0.000	0.000	0.000
312	A	512	HOH	0	-0.046	-0.037	15.435	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	513	HOH	0	-0.024	-0.031	13.492	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	514	HOH	0	-0.041	-0.044	18.657	0.012	0.012	0.000	0.000	0.000	0.000
315	A	516	HOH	0	-0.023	-0.032	18.043	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	517	HOH	0	-0.021	-0.021	17.963	0.010	0.010	0.000	0.000	0.000	0.000
317	A	518	HOH	0	-0.022	-0.023	25.540	0.003	0.003	0.000	0.000	0.000	0.000
318	A	519	HOH	0	-0.013	-0.018	23.356	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	520	HOH	0	-0.060	-0.049	26.813	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	521	HOH	0	-0.023	-0.030	24.736	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	524	HOH	0	-0.022	-0.012	25.038	0.007	0.007	0.000	0.000	0.000	0.000
322	A	525	HOH	0	0.043	0.026	25.465	0.003	0.003	0.000	0.000	0.000	0.000
323	A	526	HOH	0	-0.032	-0.028	14.021	-0.022	-0.022	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.006	-0.019	11.854	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	532	HOH	0	-0.026	-0.036	7.425	-0.254	-0.254	0.000	0.000	0.000	0.000
326	A	533	HOH	0	-0.004	-0.013	19.864	0.002	0.002	0.000	0.000	0.000	0.000
327	A	535	HOH	0	-0.013	-0.011	27.341	0.003	0.003	0.000	0.000	0.000	0.000
328	A	538	HOH	0	0.032	0.018	45.474	0.000	0.000	0.000	0.000	0.000	0.000
329	A	542	HOH	0	-0.023	-0.032	17.400	0.017	0.017	0.000	0.000	0.000	0.000
330	A	544	HOH	0	-0.021	-0.018	21.011	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	546	HOH	0	-0.017	-0.014	32.247	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(A:402:NEN )