FMO DATABASE

FMODB ID: 632ZZ

Calculation Name: 6XCH-AC-Xray160

Preferred Name:

Target Type:

Ligand Name: amino{[(4s)-4-amino-5,5-dihydroxypentyl]amino}methaniminium

ligand 3-letter code: AR7

PDB ID: 6XCH

Chain ID: AC

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	338
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523009.064529
FMO2-HF: Nuclear repulsion	4397179.09922
FMO2-HF: Total energy	-125829.965309
FMO2-MP2: Total energy	-126184.22904

3D Structure

Snapshot

Ligand structure

LIG

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.
-230.6684	-203.9170	63.5246	-27.2547	-63.0213	0.1620

Interactive mode: IFIE and PIEDA for fragment #307(C:1:LIG )

Summations of interaction energy for fragment #307(C:1:LIG )

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.
-245.68	-220.083	70.888	-29.97	-66.518	-0.188

Interaction energy analysis for fragmet #307(C:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.750 / q_NPA : 0.798

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	0.837	0.909	35.848	8.418	8.418	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.055	0.034	32.659	-0.053	-0.053	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.025	0.010	26.895	0.060	0.060	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.929	0.952	25.091	11.182	11.182	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.937	19.203	14.629	14.629	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.024	21.913	-0.256	-0.256	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.043	0.036	19.116	-0.206	-0.206	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.007	20.452	0.666	0.666	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	-0.003	20.918	-0.450	-0.450	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.003	-0.029	18.248	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.027	19.794	-0.207	-0.207	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.902	21.788	10.365	10.365	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.016	15.727	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.859	-0.910	16.892	-13.626	-13.626	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.026	17.594	-0.125	-0.125	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.008	17.281	0.473	0.473	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.021	10.899	-0.371	-0.371	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.002	13.075	0.676	0.676	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	0.004	9.772	-1.789	-1.789	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.018	9.490	1.262	1.262	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.011	8.900	-1.996	-1.996	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.010	10.261	1.532	1.532	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.010	11.079	-1.031	-1.031	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.009	10.734	1.000	1.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.057	-0.002	5.509	-1.291	-1.291	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.014	6.433	1.600	1.600	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.031	3.721	-3.319	-2.851	0.004	-0.076	-0.396	0.000
28	A	28	ASN	0	-0.010	-0.007	5.553	3.439	3.439	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.007	-0.001	8.108	-1.085	-1.085	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.000	11.082	0.492	0.492	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.042	-0.029	14.040	0.253	0.253	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	-0.001	17.307	0.292	0.292	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.878	20.271	-11.048	-11.048	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.835	-0.902	22.532	-10.846	-10.846	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.004	18.045	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.006	13.650	-0.164	-0.164	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.010	13.666	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.005	8.804	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.020	5.355	1.196	1.196	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.913	6.078	22.041	22.041	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.054	-0.036	2.668	-9.318	-4.484	2.433	-2.195	-5.073	-0.020
42	A	42	VAL	0	0.024	0.008	4.534	-1.457	-1.257	-0.001	-0.014	-0.185	0.000
43	A	43	ILE	0	-0.038	-0.021	7.292	1.349	1.349	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.011	4.097	1.998	2.138	0.000	-0.014	-0.127	0.000
45	A	45	THR	0	0.016	-0.020	6.642	-0.946	-0.946	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.026	6.235	-0.876	-0.876	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.943	-0.961	7.278	-19.164	-19.164	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.770	-0.852	6.576	-19.888	-19.888	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	0.001	2.225	-4.958	-4.183	3.548	-0.704	-3.620	-0.002
50	A	50	LEU	0	-0.008	0.007	3.795	-1.089	-0.772	0.002	-0.016	-0.303	0.000
51	A	51	ASN	0	-0.041	-0.017	6.708	0.845	0.845	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.005	0.029	3.462	1.218	1.461	0.007	-0.040	-0.209	0.000
53	A	53	ASN	0	-0.007	-0.007	6.745	0.063	0.063	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.032	3.101	-0.720	0.021	0.084	-0.246	-0.579	-0.001
55	A	55	GLU	-1	-0.878	-0.942	9.587	-15.829	-15.829	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.919	13.256	-13.255	-13.255	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.122	-0.071	8.066	0.440	0.440	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.032	-0.018	12.146	0.054	0.054	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.023	13.571	0.578	0.578	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.886	0.952	13.012	15.371	15.371	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.954	11.180	18.027	18.027	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.034	0.004	16.480	0.677	0.677	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.035	0.017	18.304	-0.893	-0.893	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.000	19.316	-0.337	-0.337	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.011	16.563	0.146	0.146	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.010	12.151	-0.965	-0.965	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.012	0.006	14.316	0.779	0.779	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.025	13.636	-1.038	-1.038	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.029	14.424	0.507	0.507	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.024	14.998	-0.728	-0.728	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.036	0.023	16.781	0.649	0.649	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.025	18.190	-0.553	-0.553	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.013	20.634	0.327	0.327	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.006	18.840	-0.660	-0.660	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.000	18.079	0.523	0.523	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.933	0.972	19.656	10.075	10.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.012	17.354	0.123	0.123	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.031	20.740	0.309	0.309	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.006	21.472	0.431	0.431	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	0.009	15.722	-0.593	-0.593	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.003	16.653	0.501	0.501	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.010	10.790	-1.258	-1.258	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.032	13.730	1.098	1.098	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.025	12.351	-0.503	-0.503	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.028	-0.004	7.144	0.270	0.270	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.014	8.191	-2.225	-2.225	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.020	10.259	1.140	1.140	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.945	12.419	13.266	13.266	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.017	13.272	0.638	0.638	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.825	0.908	17.126	10.830	10.830	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.018	-0.017	18.826	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.867	-0.949	21.724	-10.463	-10.463	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.006	22.890	0.497	0.497	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.007	23.314	-0.410	-0.410	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.039	-0.024	20.090	0.603	0.603	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.016	0.010	23.286	0.186	0.186	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.943	22.804	11.423	11.423	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.013	22.887	-0.529	-0.529	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.005	22.091	0.446	0.446	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.860	0.903	24.811	9.176	9.176	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.040	21.957	-0.272	-0.272	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.846	0.915	23.076	11.362	11.362	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.001	-0.002	18.617	-0.563	-0.563	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	0.000	20.258	0.535	0.535	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.817	0.894	14.096	15.521	15.521	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.059	-0.021	17.695	0.685	0.685	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.009	19.358	-0.600	-0.600	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	-0.011	18.630	-0.307	-0.307	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.006	19.904	0.722	0.722	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.012	20.794	0.325	0.325	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.040	18.682	-0.694	-0.694	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.001	12.704	0.313	0.313	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.021	16.786	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.008	10.198	-0.214	-0.214	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.017	12.957	0.491	0.491	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.035	9.367	-0.811	-0.811	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.009	8.889	1.969	1.969	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	-0.011	5.946	-3.252	-3.252	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.026	-0.026	7.677	0.543	0.543	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.013	0.014	9.459	1.209	1.209	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.014	11.476	1.401	1.401	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.027	12.217	-1.126	-1.126	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.007	11.896	0.095	0.095	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	-0.005	13.608	0.674	0.674	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.005	-0.006	13.984	-0.683	-0.683	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.021	-0.010	9.090	0.446	0.446	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.006	15.591	-0.495	-0.495	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.024	0.002	12.851	-0.839	-0.839	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.014	15.411	1.060	1.060	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.027	13.761	-1.445	-1.445	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.707	0.822	14.707	17.060	17.060	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.049	0.018	16.597	-0.353	-0.353	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.079	-0.020	12.590	-0.173	-0.173	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.012	12.605	-0.868	-0.868	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.001	9.210	-1.514	-1.514	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.010	9.154	1.861	1.861	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.939	10.099	16.285	16.285	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.025	9.084	1.720	1.720	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.031	-0.019	8.772	-0.460	-0.460	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	0.005	3.899	2.771	3.039	0.000	-0.029	-0.238	0.000
141	A	141	LEU	0	0.074	0.047	4.137	-4.461	-4.164	0.000	-0.034	-0.263	0.000
142	A	142	ASN	0	0.017	-0.001	2.424	-8.830	-5.993	0.611	-0.991	-2.456	-0.003
143	A	143	GLY	0	0.041	0.025	2.497	3.438	4.863	0.594	-0.655	-1.364	0.005
144	A	144	SER	0	0.033	0.019	3.331	2.347	3.501	0.140	-0.273	-1.021	-0.001
146	A	146	GLY	0	0.065	0.012	3.565	1.312	2.639	0.002	-0.468	-0.861	0.000
147	A	147	SER	0	-0.059	-0.026	6.731	2.591	2.591	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.004	8.809	-1.059	-1.059	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.044	-0.028	11.786	0.178	0.178	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.020	-0.028	13.950	0.559	0.559	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.013	-0.013	17.628	0.227	0.227	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.016	0.013	21.171	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.787	-0.879	24.221	-10.851	-10.851	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.017	-0.020	27.604	0.188	0.188	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.800	-0.899	28.972	-9.396	-9.396	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	0.005	25.503	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.011	-0.003	20.328	-0.149	-0.149	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.044	21.795	0.141	0.141	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.021	0.002	16.367	-0.469	-0.469	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.023	0.011	16.101	0.421	0.421	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.018	8.009	-0.915	-0.915	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.047	0.042	8.552	0.547	0.547	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.025	-0.005	2.212	-4.227	-3.016	1.167	-0.628	-1.751	-0.004
164	A	164	HIS	0	-0.012	-0.007	3.844	-3.463	-2.816	0.001	-0.175	-0.473	0.000
165	A	165	MET	0	-0.012	-0.014	2.212	-22.877	-16.850	10.592	-5.879	-10.740	-0.015
166	A	166	GLU	-1	-0.810	-0.896	1.807	-103.806	-108.866	25.355	-7.311	-12.984	-0.061
167	A	167	LEU	0	0.008	0.008	1.849	-20.084	-19.739	9.230	-4.657	-4.918	-0.058
168	A	168	PRO	0	-0.010	-0.011	2.385	-1.124	-0.451	0.667	-0.159	-1.182	0.002
169	A	169	THR	0	-0.027	-0.022	4.432	1.415	1.547	-0.001	-0.016	-0.115	0.000
170	A	170	GLY	0	0.003	0.007	6.361	2.652	2.652	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.025	0.012	7.832	0.254	0.254	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.001	-0.011	4.010	-0.723	-0.381	-0.001	-0.020	-0.321	0.000
173	A	173	ALA	0	0.046	0.011	6.387	3.814	3.814	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.015	-0.025	6.624	-3.510	-3.510	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.023	-0.002	7.893	0.952	0.952	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.753	-0.858	10.436	-16.509	-16.509	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.012	12.855	-0.928	-0.928	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.908	-0.917	15.199	-12.888	-12.888	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	0.006	11.253	0.350	0.350	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.006	-0.025	10.850	-0.603	-0.603	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.060	0.009	4.345	-0.531	-0.412	-0.001	-0.007	-0.112	0.000
182	A	182	TYR	0	-0.061	-0.007	10.548	2.132	2.132	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.017	11.348	-1.428	-1.428	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.027	10.429	0.123	0.123	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.011	6.134	-0.289	-0.289	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.012	5.842	1.168	1.168	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.811	2.258	-29.314	-29.238	2.208	-0.515	-1.770	0.002
188	A	188	ARG	1	0.873	0.926	2.722	20.174	19.809	2.493	0.724	-2.852	-0.016
189	A	189	GLN	0	0.039	0.052	2.298	-14.059	-8.942	3.475	-2.571	-6.020	0.018
190	A	190	THR	0	-0.010	-0.023	3.298	0.885	1.509	0.074	0.521	-1.219	0.003
191	A	191	ALA	0	-0.014	-0.002	2.617	-4.947	-3.850	0.829	-0.674	-1.252	-0.010
192	A	192	GLN	0	-0.003	-0.007	3.462	2.354	3.021	0.014	-0.134	-0.547	0.000
193	A	193	ALA	0	-0.002	0.004	5.243	-1.784	-1.713	-0.001	0.000	-0.070	0.000
194	A	194	ALA	0	0.036	0.020	8.199	0.204	0.204	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	0.000	9.693	0.818	0.818	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	-0.001	13.398	-0.789	-0.789	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.789	-0.864	14.773	-17.438	-17.438	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.032	16.606	0.195	0.195	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.012	20.154	-0.514	-0.514	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.003	20.356	0.512	0.512	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.025	-0.029	24.214	0.085	0.085	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.040	0.018	27.503	0.253	0.253	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	0.000	22.850	0.644	0.644	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.026	26.584	0.131	0.131	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.004	28.335	0.279	0.279	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	28.818	0.301	0.301	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.034	-0.017	27.478	0.229	0.229	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	-0.002	29.580	0.200	0.200	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.031	32.830	0.230	0.230	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.020	31.076	0.242	0.242	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.001	-0.007	32.794	0.162	0.162	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.001	0.014	34.247	0.238	0.238	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.010	-0.003	35.219	0.264	0.264	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.048	34.016	0.230	0.230	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.009	0.009	36.897	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.852	-0.930	34.936	-8.575	-8.575	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.879	0.919	37.808	7.412	7.412	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.021	34.935	0.269	0.269	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.003	35.753	0.106	0.106	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	0.009	38.985	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.012	40.699	0.285	0.285	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.947	43.786	6.442	6.442	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.005	43.273	0.138	0.138	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.003	43.163	-0.124	-0.124	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.026	38.689	0.042	0.042	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.008	-0.035	41.099	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.023	35.920	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.001	-0.003	36.416	-0.346	-0.346	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.844	-0.885	37.100	-7.357	-7.357	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.025	-0.017	31.815	-0.130	-0.130	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	-0.002	32.527	-0.399	-0.399	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.002	32.097	-0.238	-0.238	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.035	-0.011	33.034	-0.117	-0.117	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.012	-0.003	29.436	-0.254	-0.254	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.036	0.011	27.003	-0.440	-0.440	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.972	27.335	9.059	9.059	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.044	-0.031	26.911	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.005	21.618	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.015	-0.015	23.376	-0.410	-0.410	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.885	22.438	-11.973	-11.973	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.039	0.010	25.933	0.321	0.321	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.014	-0.018	29.441	-0.128	-0.128	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.012	-0.040	31.192	0.202	0.202	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.013	-0.018	33.915	0.036	0.036	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.808	-0.881	33.061	-8.764	-8.764	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.005	29.183	0.046	0.046	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.009	33.453	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.913	36.843	-7.744	-7.744	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.022	30.755	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.022	31.897	-0.047	-0.047	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.028	35.100	0.145	0.145	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.020	35.859	0.182	0.182	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.009	32.243	0.105	0.105	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.027	0.004	36.979	0.190	0.190	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	-0.007	39.750	0.184	0.184	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.018	37.512	0.087	0.087	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.037	38.555	0.107	0.107	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.015	41.637	0.128	0.128	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.006	40.498	0.113	0.113	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.040	41.035	-0.186	-0.186	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.017	36.597	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.001	38.593	-0.163	-0.163	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.801	-0.890	40.415	-7.075	-7.075	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.000	35.851	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.024	35.833	-0.255	-0.255	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.022	0.016	36.592	-0.125	-0.125	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.015	-0.016	38.280	0.050	0.050	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.005	30.647	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.877	0.933	33.809	7.614	7.614	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.862	-0.934	35.416	-7.748	-7.748	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.003	33.205	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	-0.010	28.957	-0.218	-0.218	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.060	-0.014	31.956	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.019	-0.022	34.678	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.026	32.667	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.013	30.139	0.214	0.214	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.087	-0.046	34.790	0.226	0.226	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.027	0.016	34.173	0.176	0.176	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.890	0.965	34.815	7.987	7.987	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.013	0.005	31.473	-0.197	-0.197	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.026	-0.009	31.373	0.331	0.331	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.007	-0.003	29.914	-0.335	-0.335	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.002	29.310	-0.306	-0.306	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	0.001	26.506	-0.496	-0.496	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	0.004	27.599	0.388	0.388	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.024	-0.001	22.522	0.093	0.093	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	-0.006	26.896	0.221	0.221	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.792	-0.891	21.745	-14.222	-14.222	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.717	-0.814	21.425	-13.622	-13.622	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.758	-0.843	17.122	-17.360	-17.360	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.026	-0.017	21.339	-0.189	-0.189	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.002	0.009	23.169	0.496	0.496	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.003	25.722	0.167	0.167	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.010	27.161	0.299	0.299	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.741	-0.812	23.634	-12.195	-12.195	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.030	0.013	26.889	0.120	0.120	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.024	29.698	0.252	0.252	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.834	0.929	23.833	11.656	11.656	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.008	-0.025	26.318	0.330	0.330	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.099	-0.037	30.546	0.171	0.171	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.058	33.752	0.279	0.279	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.020	0.005	33.016	0.199	0.199	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.014	30.299	0.154	0.154	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.017	-0.013	31.370	-0.200	-0.200	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.020	-0.012	26.743	-0.272	-0.272	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.862	-0.906	28.623	-9.811	-9.811	0.000	0.000	0.000	0.000
308	A	403	HOH	0	0.011	0.006	12.990	-0.352	-0.352	0.000	0.000	0.000	0.000
309	A	404	HOH	0	-0.018	-0.015	23.495	0.211	0.211	0.000	0.000	0.000	0.000
310	A	405	HOH	0	-0.048	-0.038	17.146	0.372	0.372	0.000	0.000	0.000	0.000
311	A	409	HOH	0	-0.022	-0.021	5.406	0.878	0.878	0.000	0.000	0.000	0.000
312	A	412	HOH	0	-0.007	-0.022	11.705	-0.188	-0.188	0.000	0.000	0.000	0.000
313	A	413	HOH	0	-0.041	-0.036	17.044	0.200	0.200	0.000	0.000	0.000	0.000
314	A	416	HOH	0	-0.006	-0.006	8.992	-0.202	-0.202	0.000	0.000	0.000	0.000
315	A	420	HOH	0	0.032	0.019	17.072	-0.138	-0.138	0.000	0.000	0.000	0.000
316	A	421	HOH	0	-0.018	-0.029	1.932	-13.241	-14.393	7.363	-2.714	-3.497	-0.027
317	A	426	HOH	0	-0.025	-0.033	4.826	-0.927	-0.927	0.000	0.000	0.000	0.000
318	A	427	HOH	0	0.015	0.011	21.936	-0.112	-0.112	0.000	0.000	0.000	0.000
319	A	428	HOH	0	-0.027	-0.032	10.534	-0.784	-0.784	0.000	0.000	0.000	0.000
320	A	429	HOH	0	-0.012	-0.012	28.256	-0.093	-0.093	0.000	0.000	0.000	0.000
321	A	434	HOH	0	0.001	-0.002	21.501	0.258	0.258	0.000	0.000	0.000	0.000
322	A	435	HOH	0	-0.043	-0.052	14.615	-0.616	-0.616	0.000	0.000	0.000	0.000
323	A	436	HOH	0	-0.008	-0.006	24.849	0.115	0.115	0.000	0.000	0.000	0.000
324	A	437	HOH	0	-0.061	-0.048	24.152	0.151	0.151	0.000	0.000	0.000	0.000
325	A	438	HOH	0	-0.008	-0.009	21.790	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	439	HOH	0	-0.025	-0.046	25.395	-0.170	-0.170	0.000	0.000	0.000	0.000
327	A	440	HOH	0	0.005	-0.020	17.848	-0.175	-0.175	0.000	0.000	0.000	0.000
328	A	443	HOH	0	-0.036	-0.037	9.628	0.175	0.175	0.000	0.000	0.000	0.000
329	A	444	HOH	0	-0.002	-0.004	26.637	0.011	0.011	0.000	0.000	0.000	0.000
330	A	446	HOH	0	0.016	0.006	16.304	-0.165	-0.165	0.000	0.000	0.000	0.000
331	A	447	HOH	0	-0.005	-0.011	22.172	-0.105	-0.105	0.000	0.000	0.000	0.000
332	A	448	HOH	0	0.030	0.010	10.423	-0.047	-0.047	0.000	0.000	0.000	0.000
333	A	449	HOH	0	-0.003	-0.003	22.528	0.240	0.240	0.000	0.000	0.000	0.000
334	A	457	HOH	0	-0.016	-0.018	12.558	-0.217	-0.217	0.000	0.000	0.000	0.000
335	A	461	HOH	0	-0.023	-0.022	19.095	-0.239	-0.239	0.000	0.000	0.000	0.000
336	A	463	HOH	0	0.023	0.002	41.165	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	468	HOH	0	0.040	0.024	22.901	0.259	0.259	0.000	0.000	0.000	0.000
338	A	472	HOH	0	-0.041	-0.040	17.506	-0.075	-0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #307(C:1:LIG )