FMO DATABASE

FMODB ID: LL4J9

Calculation Name: 7BQY-A-Xray151

Preferred Name:

Target Type:

Ligand Name: (e,4s)-4-azanyl-5-[(3s)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid

ligand 3-letter code: PJE

PDB ID: 7BQY

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	366
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4637897.571904
FMO2-HF: Nuclear repulsion	4510809.008724
FMO2-HF: Total energy	-127088.563181
FMO2-MP2: Total energy	-127445.976278

3D Structure

Snapshot

Ligand structure

02J

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302-306)

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.
-199.1883	-168.7706	117.8449	-47.8777	-100.3849	0.0888

Interactive mode: IFIE and PIEDA for fragment #302(A:1:02J )

Summations of interaction energy for fragment #302(A:1:02J )

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.
-32.982	-17.32	18.808	-13.107	-21.363	-0.048

Interaction energy analysis for fragmet #302(A:1:02J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.039

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	0.830	0.909	40.116	-0.156	-0.156	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.058	0.042	37.161	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.037	0.014	30.146	-0.008	-0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.958	0.966	30.031	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.904	0.961	22.905	-0.494	-0.494	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.019	0.004	26.912	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.024	24.866	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.017	25.776	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.005	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.016	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.036	0.032	27.166	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.813	0.889	29.479	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.021	22.640	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.786	-0.871	25.322	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.081	-0.025	26.581	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.028	25.037	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.018	19.397	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.001	22.472	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.033	0.020	21.098	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.014	18.946	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.013	19.192	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.064	-0.026	18.598	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.024	0.014	19.317	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.019	-0.021	18.049	0.087	0.087	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.036	0.004	14.138	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.005	16.939	0.051	0.051	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.005	12.813	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.017	-0.013	15.841	0.111	0.111	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.030	0.004	17.064	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.022	-0.007	19.602	0.054	0.054	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.022	21.721	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.000	24.197	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.888	27.282	-0.188	-0.188	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.875	-0.919	30.033	-0.238	-0.238	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.011	24.087	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	0.001	21.434	0.021	0.021	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.005	19.287	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	0.001	16.420	0.047	0.047	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.027	11.205	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.850	0.906	10.934	1.489	1.489	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.023	-0.027	9.174	0.083	0.083	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.010	11.653	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.034	14.680	0.084	0.084	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.041	-0.011	10.755	0.055	0.055	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.040	0.031	13.917	0.184	0.184	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.015	-0.018	11.151	-0.312	-0.312	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.891	-0.959	9.936	-2.257	-2.257	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.878	-0.932	11.412	-1.757	-1.757	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.051	-0.018	7.552	-0.347	-0.347	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.029	0.001	3.944	-1.217	-1.102	0.000	-0.017	-0.097	0.000
51	A	51	ASN	0	-0.070	-0.061	6.945	0.105	0.105	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.057	0.061	8.785	0.400	0.400	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.023	0.011	11.850	0.089	0.089	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.044	8.643	0.237	0.237	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.908	-0.951	15.199	-0.696	-0.696	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.840	-0.903	18.205	-0.892	-0.892	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.029	-0.018	14.259	0.092	0.092	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.014	18.471	0.070	0.070	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.000	0.012	20.253	0.076	0.076	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.783	0.883	20.146	0.986	0.986	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.814	0.929	18.506	1.011	1.011	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	-0.003	24.050	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.022	25.870	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.004	0.005	26.856	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.010	23.647	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.010	19.420	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.005	23.596	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.042	0.021	23.556	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.010	24.931	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.041	0.022	25.782	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.001	27.717	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.005	-0.010	29.595	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.002	32.161	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.008	29.415	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	-0.002	27.923	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.959	0.986	29.112	0.258	0.258	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.010	25.457	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.085	-0.061	28.674	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.006	28.456	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.019	23.042	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.032	-0.002	23.028	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.016	16.076	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.007	0.009	18.592	0.053	0.053	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	0.003	15.469	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.044	-0.029	11.141	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.003	0.011	13.047	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.022	15.679	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.950	18.322	0.450	0.450	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	-0.006	21.309	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.866	0.940	24.100	0.286	0.286	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.007	0.001	26.934	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.908	-0.959	29.575	-0.225	-0.225	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.021	-0.013	32.109	0.023	0.023	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.008	31.657	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.019	28.220	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.003	31.655	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.898	0.949	31.337	0.099	0.099	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.030	0.029	29.470	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	0.002	28.671	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.981	0.974	31.152	0.033	0.033	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.065	-0.050	26.213	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.839	0.896	27.133	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.019	0.002	22.350	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.012	22.498	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.804	0.899	15.026	0.196	0.196	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	0.001	18.187	0.016	0.016	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.029	19.511	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.035	0.029	17.809	0.008	0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.053	0.021	19.452	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.058	-0.019	21.497	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.031	20.736	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.013	15.521	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.013	21.012	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.024	0.021	16.241	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.002	19.252	0.034	0.034	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.059	0.047	17.575	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.056	-0.009	17.638	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.007	-0.017	15.254	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.032	-0.026	18.878	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.010	0.011	20.370	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.026	-0.009	22.257	0.023	0.023	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.037	-0.047	22.295	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.018	20.591	0.017	0.017	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.010	21.981	0.027	0.027	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	21.794	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.019	-0.004	15.753	0.046	0.046	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.013	-0.010	21.214	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	0.002	16.914	0.049	0.049	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.020	18.529	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.012	13.974	0.096	0.096	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.712	0.820	14.436	-0.753	-0.753	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.021	0.021	16.119	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	0.008	12.525	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.015	11.903	0.028	0.028	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.002	0.002	8.715	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.002	11.104	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.940	11.475	-0.947	-0.947	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.013	12.319	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.016	-0.002	13.750	0.165	0.165	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.010	0.008	10.846	-0.218	-0.218	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.041	11.583	0.202	0.202	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.011	10.987	-0.174	-0.174	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.028	0.017	12.785	0.089	0.089	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.001	12.404	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	0.061	0.120	9.639	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.002	-0.014	12.212	0.029	0.029	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.056	-0.030	14.633	0.089	0.089	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.019	15.211	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.023	17.585	0.065	0.065	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.045	-0.038	18.802	-0.042	-0.042	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.033	0.008	22.268	0.056	0.056	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.022	-0.004	25.450	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.799	-0.887	28.917	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.006	-0.008	31.841	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.794	-0.888	33.505	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.121	-0.042	30.018	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.022	0.015	25.314	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	0.001	25.532	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.025	20.988	0.026	0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.009	18.742	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.017	10.575	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.014	0.032	13.420	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.004	-0.006	8.580	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.003	-0.009	7.350	-0.341	-0.341	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.000	-0.002	2.578	-2.182	-1.978	1.887	-0.597	-1.495	-0.002
166	A	166	GLU	-1	-0.849	-0.892	4.562	2.965	3.083	-0.001	-0.040	-0.076	0.000
167	A	167	LEU	0	-0.027	-0.013	2.458	-3.512	-0.677	1.857	-2.225	-2.468	-0.020
168	A	168	PRO	0	0.040	0.004	2.473	-3.782	-1.588	2.736	-1.394	-3.536	0.017
169	A	169	THR	0	-0.062	-0.035	4.315	-2.056	-1.969	0.003	-0.062	-0.028	0.000
170	A	170	GLY	0	0.030	0.029	6.889	-1.004	-1.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.007	7.747	-0.770	-0.770	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.024	6.725	0.280	0.280	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.028	0.006	5.660	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	0.002	7.756	-0.328	-0.328	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.009	9.719	0.035	0.035	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.742	-0.848	12.646	-0.254	-0.254	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.008	15.907	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.893	-0.914	18.407	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.015	0.012	14.648	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.000	-0.002	13.861	-0.153	-0.153	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.033	0.001	6.816	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.016	11.648	0.107	0.107	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.024	10.603	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	-0.013	8.995	-0.161	-0.161	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.003	5.415	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.016	5.589	0.128	0.128	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.786	4.868	-3.008	-2.886	-0.001	-0.003	-0.117	0.000
188	A	188	ARG	1	0.916	0.954	4.463	3.140	3.258	-0.001	-0.019	-0.098	0.000
189	A	189	GLN	0	0.064	0.053	2.578	-2.741	-0.757	0.858	-0.977	-1.865	-0.010
190	A	190	THR	0	-0.011	-0.013	2.860	-4.667	-1.743	0.301	-1.165	-2.059	-0.008
191	A	191	ALA	0	-0.012	-0.001	1.861	-12.603	-11.910	9.842	-4.809	-5.725	-0.029
192	A	192	GLN	0	-0.012	-0.009	2.394	-2.617	-0.380	1.341	-1.000	-2.579	0.001
193	A	193	ALA	0	0.031	0.006	4.313	3.228	3.579	-0.001	-0.020	-0.331	0.000
194	A	194	ALA	0	0.013	0.015	6.685	-0.975	-0.975	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.010	8.889	0.126	0.126	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.003	12.298	0.132	0.132	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.768	-0.893	14.882	0.865	0.865	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.011	0.013	16.417	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.010	19.885	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.007	20.234	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.025	23.857	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.008	26.944	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.013	24.014	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.013	26.416	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.006	28.768	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.016	30.407	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.014	29.501	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.001	31.527	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.001	-0.027	34.285	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.024	33.565	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.007	34.826	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.016	0.005	36.528	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.015	0.006	37.727	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.073	-0.056	37.170	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	0.005	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.864	-0.932	37.069	0.262	0.262	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.931	0.933	39.591	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.025	35.739	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.016	0.013	37.331	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.010	39.520	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	-0.002	40.765	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.964	0.983	44.065	-0.176	-0.176	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.068	-0.031	43.159	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.000	42.820	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.136	-0.083	38.349	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	-0.042	40.604	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.063	0.024	34.460	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.021	0.008	35.700	0.019	0.019	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.762	-0.823	36.018	0.223	0.223	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.008	0.000	31.671	0.019	0.019	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.053	0.020	31.794	0.038	0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	-0.003	31.473	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.013	32.242	0.025	0.025	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.021	0.007	28.981	0.031	0.031	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.006	27.397	0.051	0.051	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.948	27.307	-0.358	-0.358	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.010	-0.006	27.454	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.041	-0.021	20.064	0.013	0.013	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	-0.012	23.319	0.023	0.023	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.814	-0.879	21.753	0.409	0.409	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	-0.001	25.137	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.006	28.063	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.003	29.289	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.010	-0.031	32.070	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.873	-0.934	30.905	0.134	0.134	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.037	0.013	27.339	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.019	32.206	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.911	35.695	0.122	0.122	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.032	-0.005	30.785	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.065	-0.031	32.769	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.009	0.009	35.879	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.018	37.720	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.028	34.547	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.036	39.061	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	-0.019	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.015	40.671	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.046	40.467	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.009	0.007	43.556	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	-0.002	41.077	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.069	41.816	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.027	36.525	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.009	37.987	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.886	39.855	0.178	0.178	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.021	0.009	36.051	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.031	35.606	0.020	0.020	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.003	0.005	36.481	0.017	0.017	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.025	37.824	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	-0.001	30.453	0.015	0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.917	0.963	33.835	-0.233	-0.233	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.925	35.442	0.295	0.295	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.033	-0.008	33.224	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.049	-0.022	28.949	0.024	0.024	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.128	-0.063	32.288	0.026	0.026	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.064	-0.036	34.957	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.022	32.771	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.004	0.005	30.533	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.099	-0.053	34.882	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.034	0.018	35.504	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.871	0.955	36.465	-0.298	-0.298	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.002	32.948	0.020	0.020	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	-0.001	32.713	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.000	32.277	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.005	31.957	0.010	0.010	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.028	27.063	0.029	0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.037	0.004	29.140	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.016	23.668	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.009	27.319	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.833	25.051	0.552	0.552	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.741	-0.811	21.828	0.588	0.588	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.788	-0.881	18.581	0.637	0.637	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.016	23.296	-0.027	-0.027	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	-0.011	25.467	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.064	0.000	27.980	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.014	29.669	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.734	-0.811	26.717	0.214	0.214	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	-0.008	30.337	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	0.006	33.023	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.859	0.938	28.135	-0.168	-0.168	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.061	-0.051	30.657	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.092	-0.043	34.777	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.938	-0.943	37.636	0.111	0.111	0.000	0.000	0.000	0.000
304	A	1	02J	0	0.009	-0.016	3.852	-0.291	1.389	-0.013	-0.779	-0.889	0.003
305	A	1	02J	0	-0.051	-0.084	5.766	0.461	0.461	0.000	0.000	0.000	0.000
306	A	1	02J	0	0.006	0.024	10.369	0.316	0.316	0.000	0.000	0.000	0.000
307	A	506	HOH	0	-0.022	-0.044	22.960	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.002	-0.002	16.246	-0.045	-0.045	0.000	0.000	0.000	0.000
309	A	518	HOH	0	0.016	-0.005	19.981	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.006	-0.001	26.444	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.020	-0.014	25.180	0.002	0.002	0.000	0.000	0.000	0.000
312	A	530	HOH	0	-0.038	-0.036	16.241	0.046	0.046	0.000	0.000	0.000	0.000
313	A	533	HOH	0	-0.034	-0.024	23.409	0.006	0.006	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.024	-0.014	23.416	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	535	HOH	0	-0.003	-0.003	43.225	0.000	0.000	0.000	0.000	0.000	0.000
316	A	537	HOH	0	-0.007	-0.018	20.900	0.007	0.007	0.000	0.000	0.000	0.000
317	A	540	HOH	0	-0.055	-0.047	29.803	0.004	0.004	0.000	0.000	0.000	0.000
318	A	542	HOH	0	-0.021	-0.017	22.570	0.000	0.000	0.000	0.000	0.000	0.000
319	A	543	HOH	0	-0.021	-0.023	23.996	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	545	HOH	0	-0.011	-0.020	19.496	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	550	HOH	0	-0.048	-0.042	25.081	-0.013	-0.013	0.000	0.000	0.000	0.000
322	A	551	HOH	0	-0.024	-0.028	25.132	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	552	HOH	0	0.000	-0.004	15.357	-0.056	-0.056	0.000	0.000	0.000	0.000
324	A	553	HOH	0	-0.017	-0.009	24.530	0.011	0.011	0.000	0.000	0.000	0.000
325	A	554	HOH	0	-0.015	-0.023	9.839	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	555	HOH	0	-0.007	-0.011	16.751	0.017	0.017	0.000	0.000	0.000	0.000
327	A	556	HOH	0	0.008	0.004	19.209	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	557	HOH	0	-0.041	-0.031	10.131	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	559	HOH	0	-0.021	-0.016	17.126	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	562	HOH	0	-0.027	-0.022	19.409	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	565	HOH	0	-0.014	-0.016	19.074	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	567	HOH	0	-0.010	-0.009	15.394	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	569	HOH	0	0.029	0.017	22.989	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	570	HOH	0	-0.018	-0.024	9.957	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	571	HOH	0	-0.030	-0.028	16.019	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	573	HOH	0	0.028	0.011	24.190	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	574	HOH	0	-0.057	-0.038	29.758	0.003	0.003	0.000	0.000	0.000	0.000
338	A	575	HOH	0	-0.012	-0.032	27.111	0.001	0.001	0.000	0.000	0.000	0.000
339	A	576	HOH	0	-0.002	-0.018	20.139	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	577	HOH	0	-0.008	-0.007	12.144	0.002	0.002	0.000	0.000	0.000	0.000
341	A	578	HOH	0	-0.016	-0.012	10.151	0.100	0.100	0.000	0.000	0.000	0.000
342	A	580	HOH	0	0.007	-0.002	9.931	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	581	HOH	0	-0.012	-0.023	22.151	0.008	0.008	0.000	0.000	0.000	0.000
344	A	582	HOH	0	0.001	-0.004	12.327	0.092	0.092	0.000	0.000	0.000	0.000
345	A	584	HOH	0	0.002	0.000	26.073	0.003	0.003	0.000	0.000	0.000	0.000
346	A	586	HOH	0	0.014	0.004	17.807	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	592	HOH	0	0.014	-0.007	9.639	-0.031	-0.031	0.000	0.000	0.000	0.000
348	A	593	HOH	0	0.033	0.021	27.130	0.005	0.005	0.000	0.000	0.000	0.000
349	A	594	HOH	0	-0.001	-0.004	29.251	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	595	HOH	0	-0.003	0.002	19.695	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	596	HOH	0	0.025	0.014	25.090	0.011	0.011	0.000	0.000	0.000	0.000
352	A	597	HOH	0	0.007	0.017	29.569	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	598	HOH	0	0.014	0.003	15.081	-0.030	-0.030	0.000	0.000	0.000	0.000
354	A	600	HOH	0	0.033	0.018	24.054	0.005	0.005	0.000	0.000	0.000	0.000
355	A	603	HOH	0	0.000	0.000	13.333	0.004	0.004	0.000	0.000	0.000	0.000
356	A	605	HOH	0	-0.020	-0.021	26.808	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	606	HOH	0	0.011	0.002	20.177	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	608	HOH	0	-0.010	-0.011	26.449	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	616	HOH	0	-0.016	-0.008	33.591	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	617	HOH	0	-0.009	-0.008	13.717	0.050	0.050	0.000	0.000	0.000	0.000
361	A	621	HOH	0	0.016	0.008	10.153	-0.068	-0.068	0.000	0.000	0.000	0.000
362	A	622	HOH	0	0.036	0.010	21.978	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	623	HOH	0	-0.004	-0.003	20.757	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	625	HOH	0	-0.055	-0.037	24.904	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	635	HOH	0	0.021	0.008	20.862	0.005	0.005	0.000	0.000	0.000	0.000
366	A	644	HOH	0	0.002	0.001	14.478	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(A:1:02J )