FMO DATABASE

FMODB ID: 591MZ

Calculation Name: 6XFN-AB-Xray209

Preferred Name:

Target Type:

Ligand Name: phenyl hydrogen carbonate

ligand 3-letter code: UZ7

PDB ID: 6XFN

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-03-15

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
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	359
LigandCharge	None
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4597653.8076
FMO2-HF: Nuclear repulsion	4470699.014754
FMO2-HF: Total energy	-126954.792846
FMO2-MP2: Total energy	-127312.067692

3D Structure

Snapshot

Ligand structure

LIG

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-103.2984	-82.6183	65.0500	-28.1667	-57.5634	0.0317

Interactive mode: IFIE and PIEDA for fragment #305(B:1:LIG )

Summations of interaction energy for fragment #305(B: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.
-110.059	-85.417	68.981	-31.658	-61.959	-0.037

Interaction energy analysis for fragmet #305(B:1:LIG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.170

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	2	GLY	1	0.818	0.892	28.915	-0.333	-0.333	0.000	0.000	0.000	0.000
2	A	3	PHE	0	0.147	0.071	25.173	-0.012	-0.012	0.000	0.000	0.000	0.000
3	A	4	ARG	1	0.972	0.993	22.257	-0.547	-0.547	0.000	0.000	0.000	0.000
4	A	5	LYS	1	0.923	0.972	16.867	-0.643	-0.643	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.027	0.012	19.803	0.055	0.055	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.057	0.040	17.338	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.015	-0.016	19.171	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.010	0.002	19.806	0.081	0.081	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.021	-0.019	17.294	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.034	0.028	18.759	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.870	0.938	20.926	-0.318	-0.318	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.039	0.021	14.810	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.852	-0.909	16.602	0.920	0.920	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.043	-0.008	17.659	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.026	-0.010	17.192	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.041	0.013	10.906	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.008	0.000	12.652	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.018	0.020	8.685	0.396	0.396	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.008	-0.008	8.358	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.034	0.031	6.885	-0.238	-0.238	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.053	-0.015	7.277	0.219	0.219	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.015	-0.007	7.948	-0.314	-0.314	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.015	-0.023	5.708	0.153	0.153	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.040	0.001	2.327	-0.265	0.212	1.313	-0.284	-1.506	-0.001
25	A	26	THR	0	-0.015	-0.026	3.233	-0.412	0.064	0.021	-0.113	-0.383	0.000
26	A	27	LEU	0	-0.021	-0.006	2.826	-2.551	-0.163	0.473	-1.047	-1.814	-0.009
27	A	28	ASN	0	-0.042	-0.030	4.945	-0.381	-0.160	-0.001	-0.010	-0.209	0.000
28	A	29	GLY	0	0.012	0.003	8.163	-0.975	-0.975	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.014	0.008	10.940	0.367	0.367	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.037	-0.009	14.246	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.002	0.000	17.440	0.115	0.115	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.779	-0.886	20.252	-0.144	-0.144	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.852	-0.893	22.242	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.013	0.020	17.158	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.003	-0.008	13.003	0.103	0.103	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.025	-0.004	13.094	-0.210	-0.210	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.014	-0.005	8.388	0.359	0.359	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.046	0.024	4.557	0.211	0.348	-0.001	-0.009	-0.127	0.000
39	A	40	ARG	1	0.804	0.878	6.612	2.020	2.020	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.001	0.008	1.688	-20.764	-29.519	25.579	-9.748	-7.075	-0.064
41	A	42	VAL	0	0.022	0.013	4.772	-1.024	-0.822	-0.001	-0.009	-0.192	0.000
42	A	43	ILE	0	-0.022	-0.021	5.920	0.727	0.727	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.047	-0.017	5.494	0.877	0.877	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.014	-0.017	4.769	-0.885	-0.742	-0.001	-0.004	-0.137	0.000
45	A	46	SER	0	0.053	-0.004	2.845	-1.629	-0.471	0.821	-0.613	-1.367	-0.006
46	A	47	GLU	-1	-0.923	-0.940	3.814	-1.613	-1.519	-0.001	0.049	-0.142	0.000
47	A	48	ASP	-1	-0.745	-0.844	7.146	-2.139	-2.139	0.000	0.000	0.000	0.000
48	A	49	MET	0	0.020	0.012	3.833	-0.729	-0.213	0.002	-0.055	-0.464	0.000
49	A	50	LEU	0	-0.007	0.009	6.523	0.378	0.378	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.083	-0.050	8.383	0.371	0.371	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.030	0.047	9.388	0.205	0.205	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.032	-0.013	11.861	0.055	0.055	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.050	-0.030	7.852	-0.247	-0.247	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.769	-0.846	13.328	-1.070	-1.070	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.839	-0.918	16.831	-0.966	-0.966	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.065	-0.043	10.260	0.061	0.061	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.034	-0.013	13.444	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.017	0.018	14.746	0.112	0.112	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.834	0.920	15.076	0.981	0.981	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.857	0.956	9.925	2.031	2.031	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.039	0.010	15.514	0.110	0.110	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.032	0.012	16.264	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	64	HIS	0	0.016	0.009	16.421	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.063	-0.027	13.366	0.034	0.034	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.049	0.016	10.930	-0.216	-0.216	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.039	-0.004	11.758	0.146	0.146	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.038	0.009	11.461	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.028	-0.012	12.961	0.053	0.053	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.031	0.015	14.124	0.071	0.071	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.009	0.009	16.394	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.001	-0.014	17.169	0.052	0.052	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.017	-0.004	19.711	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.013	0.012	16.770	0.081	0.081	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.023	0.009	17.166	0.008	0.008	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.876	0.943	17.851	0.123	0.123	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.028	0.014	15.257	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.064	-0.041	18.706	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.014	-0.013	20.054	0.036	0.036	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.020	-0.001	16.091	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.024	0.008	17.078	0.070	0.070	0.000	0.000	0.000	0.000
81	A	82	MET	0	-0.005	0.028	13.294	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.019	0.020	14.572	0.147	0.147	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.037	-0.016	14.172	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	85	CYS	0	0.012	0.017	9.331	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.017	-0.002	9.054	-0.646	-0.646	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.005	0.002	10.449	0.199	0.199	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.848	0.922	12.289	0.726	0.726	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.008	-0.006	12.169	0.025	0.025	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.865	0.942	16.350	0.401	0.401	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.005	-0.010	17.821	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.842	-0.921	20.754	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.048	-0.016	23.069	0.029	0.029	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.025	-0.004	22.840	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.029	-0.020	20.366	0.049	0.049	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.014	-0.005	23.253	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.878	0.947	22.421	-0.368	-0.368	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.007	0.009	22.787	0.030	0.030	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.051	-0.010	21.322	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.889	0.913	24.482	-0.163	-0.163	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.053	-0.049	21.088	0.045	0.045	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.948	0.974	22.327	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.017	0.016	17.666	0.051	0.051	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.001	-0.005	19.137	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.831	0.897	15.622	0.407	0.407	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.043	-0.018	15.307	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.058	0.032	18.753	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.024	0.012	18.225	0.052	0.052	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.013	0.006	18.664	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.016	-0.002	19.743	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.030	-0.042	17.466	0.032	0.032	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.023	-0.005	11.595	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.015	0.009	15.541	0.076	0.076	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.032	0.021	9.107	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.006	0.010	12.004	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.064	0.052	8.394	0.108	0.108	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.033	0.005	8.004	-0.856	-0.856	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.055	0.029	5.513	1.539	1.539	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.027	-0.024	7.515	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.024	0.013	8.970	-0.569	-0.569	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.046	-0.013	11.456	-0.421	-0.421	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.002	-0.018	12.006	0.507	0.507	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.072	-0.030	10.924	0.060	0.060	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.052	0.021	12.671	-0.317	-0.317	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.032	-0.006	13.056	0.174	0.174	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.032	-0.013	7.274	-0.306	-0.306	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.030	0.027	13.972	0.094	0.094	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.082	-0.031	12.123	0.093	0.093	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.058	0.021	14.127	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.003	0.035	12.330	0.083	0.083	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.698	0.818	13.251	-0.447	-0.447	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.043	0.019	16.002	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.048	0.007	14.784	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.003	-0.017	14.257	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.016	-0.008	10.524	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.004	-0.004	8.096	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.961	0.972	8.396	-0.330	-0.330	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.026	0.022	6.772	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.047	-0.029	5.985	-0.352	-0.352	0.000	0.000	0.000	0.000
139	A	140	PHE	0	-0.021	-0.025	2.436	-1.639	0.138	1.171	-0.820	-2.128	0.008
140	A	141	LEU	0	0.038	0.029	2.409	-7.770	-6.293	2.906	-1.379	-3.005	-0.011
141	A	142	ASN	0	0.032	0.024	2.359	-4.485	2.240	6.321	-4.201	-8.844	0.036
142	A	143	GLY	0	0.038	0.009	2.205	-9.859	-10.885	5.504	0.590	-5.068	0.025
143	A	144	SER	0	0.008	0.005	2.564	-12.833	-9.672	2.298	-1.223	-4.236	-0.002
145	A	146	GLY	0	0.035	-0.001	3.623	-1.087	0.111	0.054	-0.504	-0.748	0.001
146	A	147	SER	0	-0.042	-0.020	5.946	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.019	-0.014	7.754	-0.498	-0.498	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.029	-0.021	10.638	0.302	0.302	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.029	-0.040	12.788	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.012	-0.007	16.530	0.097	0.097	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.046	-0.013	20.050	-0.030	-0.030	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.899	-0.948	23.037	0.181	0.181	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.008	0.013	26.658	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.818	-0.912	27.705	0.186	0.186	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.032	-0.016	24.454	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.002	0.000	18.969	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.008	0.011	20.814	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.058	0.021	15.279	0.068	0.068	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.036	-0.010	14.704	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.006	0.027	6.088	-0.405	-0.405	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.011	0.028	8.028	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.017	0.001	2.139	-15.970	-15.461	8.148	-3.061	-5.597	0.036
163	A	164	HIS	0	-0.035	-0.014	4.271	-2.312	-1.988	0.000	-0.084	-0.240	0.000
164	A	165	MET	0	-0.023	-0.013	2.385	-6.105	-3.494	3.196	-2.028	-3.779	-0.013
165	A	166	GLU	-1	-0.835	-0.897	2.614	-8.353	-3.413	6.625	-3.064	-8.501	-0.025
166	A	167	LEU	0	-0.017	-0.004	4.489	-0.960	-0.560	0.005	-0.092	-0.312	0.000
167	A	168	PRO	0	0.048	0.012	7.312	0.190	0.190	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.024	-0.002	8.609	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.012	0.018	6.118	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.050	-0.014	6.130	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.018	-0.021	2.647	0.096	1.649	0.275	-0.490	-1.337	0.000
172	A	173	ALA	0	0.027	0.017	5.412	-0.400	-0.400	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.021	-0.009	5.556	-0.442	-0.442	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.030	-0.004	7.895	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.763	-0.855	11.219	-0.309	-0.309	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.000	-0.007	13.089	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.900	-0.922	14.817	-0.511	-0.511	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.035	0.023	12.050	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.022	-0.024	12.773	-0.150	-0.150	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.050	0.010	7.566	0.070	0.070	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.092	-0.029	11.913	0.122	0.122	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.083	0.043	12.507	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.016	-0.006	14.708	-0.098	-0.098	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.010	0.019	10.291	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.033	0.017	11.568	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.685	-0.768	6.596	-2.928	-2.928	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.897	0.959	8.141	1.083	1.083	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.005	-0.003	2.959	-1.625	-0.450	0.399	-0.472	-1.101	-0.005
189	A	190	THR	0	-0.010	-0.011	6.367	0.180	0.180	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.001	-0.004	9.845	0.055	0.055	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.006	-0.006	10.001	0.017	0.017	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.012	0.021	13.342	0.100	0.100	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.038	0.028	13.206	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.002	-0.012	15.172	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.005	-0.017	17.638	0.032	0.032	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.845	-0.903	16.359	0.250	0.250	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.033	-0.044	18.680	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.022	-0.011	19.993	0.040	0.040	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.029	-0.012	18.497	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.013	-0.022	22.805	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.013	0.003	25.745	0.008	0.008	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.028	0.002	20.986	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.007	0.014	24.249	0.012	0.012	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.002	-0.002	26.056	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.013	0.009	26.601	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	TRP	0	-0.003	0.007	24.987	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.025	0.004	27.341	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.003	-0.026	30.566	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.025	0.012	28.647	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.005	-0.006	30.224	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.020	0.003	31.677	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.060	-0.028	32.972	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.110	-0.060	31.226	0.011	0.011	0.000	0.000	0.000	0.000
214	A	215	GLY	0	-0.015	0.002	34.260	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.841	-0.901	32.246	0.231	0.231	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.989	0.970	35.174	-0.146	-0.146	0.000	0.000	0.000	0.000
217	A	218	TRP	0	-0.053	-0.037	32.290	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.031	0.019	33.377	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.032	-0.007	36.402	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.035	-0.045	38.720	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.920	0.965	41.318	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.047	-0.016	41.843	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.098	0.044	41.258	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.041	-0.019	37.700	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.014	-0.019	40.381	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.049	0.015	35.004	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.033	-0.006	36.368	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.825	-0.903	37.804	0.036	0.036	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.038	-0.025	30.839	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.041	0.008	32.851	0.015	0.015	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.014	0.010	33.152	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.021	-0.014	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.017	0.006	29.553	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.025	0.020	28.939	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.895	0.963	29.386	-0.066	-0.066	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.037	-0.026	27.867	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.029	-0.005	23.856	0.021	0.021	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.030	0.007	24.094	0.027	0.027	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.855	-0.889	23.460	0.042	0.042	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.027	-0.002	26.218	0.009	0.009	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.020	-0.008	29.283	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.014	-0.040	30.691	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.013	-0.036	33.260	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.776	-0.869	31.330	0.032	0.032	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.019	0.010	27.743	0.018	0.018	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.015	-0.012	31.594	0.014	0.014	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.846	-0.900	34.895	0.063	0.063	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.026	-0.005	28.933	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.044	-0.022	29.986	0.016	0.016	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.017	0.029	33.306	0.004	0.004	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.024	-0.006	34.701	0.001	0.001	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.002	0.011	30.504	0.004	0.004	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.016	-0.009	35.216	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.022	-0.015	37.923	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.040	-0.020	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.002	-0.018	36.203	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.024	0.002	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.042	-0.005	37.895	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.043	0.036	38.858	0.005	0.005	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.048	0.025	34.708	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.035	-0.024	36.545	0.004	0.004	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.824	-0.893	38.728	0.106	0.106	0.000	0.000	0.000	0.000
263	A	264	MET	0	0.041	0.032	33.525	0.004	0.004	0.000	0.000	0.000	0.000
264	A	265	CYS	0	-0.075	-0.043	34.077	0.006	0.006	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.005	0.010	35.162	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.011	0.002	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.004	0.004	28.880	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.967	0.979	32.593	-0.070	-0.070	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.851	-0.893	34.650	0.108	0.108	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.006	-0.001	30.963	0.001	0.001	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.068	-0.026	28.232	0.004	0.004	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.073	-0.045	31.391	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.041	-0.012	34.261	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.018	0.026	31.089	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.001	0.003	27.885	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.039	-0.020	32.224	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.039	0.019	31.609	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.881	0.973	32.553	-0.152	-0.152	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.006	-0.003	28.524	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.015	0.011	28.740	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.041	-0.023	27.359	0.020	0.020	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.036	-0.008	26.679	0.026	0.026	0.000	0.000	0.000	0.000
283	A	284	SER	0	0.019	0.022	22.864	0.022	0.022	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.028	0.000	24.907	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.045	-0.016	20.758	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.009	-0.006	24.393	0.012	0.012	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.803	-0.866	19.868	0.496	0.496	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.756	-0.837	19.022	0.322	0.322	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.731	-0.832	14.792	0.689	0.689	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.058	-0.027	19.088	0.050	0.050	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.002	-0.014	21.848	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.048	0.001	24.272	0.011	0.011	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.039	0.025	25.293	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.739	-0.827	22.189	0.408	0.408	0.000	0.000	0.000	0.000
295	A	296	VAL	0	-0.018	-0.006	25.377	0.013	0.013	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.015	0.006	27.951	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.868	0.951	22.258	-0.409	-0.409	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.045	-0.033	24.391	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	CYS	0	-0.057	-0.039	28.555	0.003	0.003	0.000	0.000	0.000	0.000
300	A	301	SER	0	-0.062	-0.036	31.918	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.014	0.009	31.501	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.039	-0.022	29.591	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.024	-0.011	29.452	0.026	0.026	0.000	0.000	0.000	0.000
304	A	305	PHE	-1	-0.963	-0.978	25.682	0.280	0.280	0.000	0.000	0.000	0.000
306	A	601	HOH	0	0.000	0.002	27.691	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	602	HOH	0	-0.015	-0.040	18.548	0.005	0.005	0.000	0.000	0.000	0.000
308	A	605	HOH	0	0.006	-0.008	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	608	HOH	0	-0.027	-0.018	18.327	0.007	0.007	0.000	0.000	0.000	0.000
310	A	611	HOH	0	-0.008	-0.028	10.698	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	613	HOH	0	-0.055	-0.057	24.498	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	617	HOH	0	-0.034	-0.026	16.320	0.017	0.017	0.000	0.000	0.000	0.000
313	A	620	HOH	0	-0.031	-0.040	14.495	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	621	HOH	0	-0.025	-0.020	15.749	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	625	HOH	0	-0.043	-0.048	12.644	0.037	0.037	0.000	0.000	0.000	0.000
316	A	631	HOH	0	0.031	0.018	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	632	HOH	0	-0.032	-0.028	14.442	0.000	0.000	0.000	0.000	0.000	0.000
318	A	636	HOH	0	0.023	-0.001	17.424	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	637	HOH	0	-0.005	-0.016	15.600	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	638	HOH	0	-0.010	-0.011	37.067	0.001	0.001	0.000	0.000	0.000	0.000
321	A	640	HOH	0	-0.017	-0.031	6.241	-0.585	-0.585	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.015	-0.013	14.628	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	644	HOH	0	0.002	-0.011	16.716	0.032	0.032	0.000	0.000	0.000	0.000
324	A	645	HOH	0	-0.031	-0.025	24.126	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	656	HOH	0	-0.003	-0.018	17.749	0.013	0.013	0.000	0.000	0.000	0.000
326	A	659	HOH	0	-0.022	-0.037	23.151	0.015	0.015	0.000	0.000	0.000	0.000
327	A	660	HOH	0	-0.020	-0.031	10.303	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	661	HOH	0	-0.012	-0.049	10.938	0.115	0.115	0.000	0.000	0.000	0.000
329	A	663	HOH	0	0.007	0.006	21.046	0.018	0.018	0.000	0.000	0.000	0.000
330	A	685	HOH	0	-0.003	-0.010	14.195	0.005	0.005	0.000	0.000	0.000	0.000
331	A	690	HOH	0	-0.006	-0.013	24.436	0.005	0.005	0.000	0.000	0.000	0.000
332	A	695	HOH	0	-0.024	-0.018	18.042	0.008	0.008	0.000	0.000	0.000	0.000
333	A	696	HOH	0	-0.009	-0.013	27.330	0.009	0.009	0.000	0.000	0.000	0.000
334	A	700	HOH	0	-0.002	-0.013	18.881	0.017	0.017	0.000	0.000	0.000	0.000
335	A	701	HOH	0	-0.018	-0.018	12.807	0.049	0.049	0.000	0.000	0.000	0.000
336	A	702	HOH	0	0.008	-0.002	2.616	-2.861	-1.153	1.006	-1.027	-1.686	-0.007
337	A	705	HOH	0	-0.027	-0.030	11.869	0.011	0.011	0.000	0.000	0.000	0.000
338	A	709	HOH	0	-0.016	-0.024	18.264	0.017	0.017	0.000	0.000	0.000	0.000
339	A	711	HOH	0	-0.024	-0.022	21.060	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	715	HOH	0	-0.020	-0.019	17.029	0.016	0.016	0.000	0.000	0.000	0.000
341	A	721	HOH	0	-0.044	-0.040	14.900	0.003	0.003	0.000	0.000	0.000	0.000
342	A	728	HOH	0	-0.018	-0.022	19.482	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	732	HOH	0	-0.021	-0.026	21.631	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	736	HOH	0	-0.013	-0.013	33.909	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	738	HOH	0	-0.081	-0.061	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	739	HOH	0	-0.012	-0.009	18.567	0.013	0.013	0.000	0.000	0.000	0.000
347	A	740	HOH	0	-0.023	-0.023	38.469	0.004	0.004	0.000	0.000	0.000	0.000
348	A	745	HOH	0	-0.029	-0.029	42.725	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	748	HOH	0	0.011	0.007	20.788	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	749	HOH	0	-0.063	-0.050	12.039	0.041	0.041	0.000	0.000	0.000	0.000
351	A	750	HOH	0	0.017	0.003	18.895	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	752	HOH	0	0.035	0.027	22.891	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	754	HOH	0	-0.041	-0.039	9.949	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	755	HOH	0	-0.026	-0.031	18.300	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	757	HOH	0	-0.041	-0.038	31.406	0.007	0.007	0.000	0.000	0.000	0.000
356	A	760	HOH	0	-0.043	-0.035	19.928	0.020	0.020	0.000	0.000	0.000	0.000
357	A	764	HOH	0	-0.001	-0.006	39.847	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	765	HOH	0	-0.024	-0.023	36.223	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	101	HOH	0	-0.002	-0.007	2.367	-2.417	-1.364	2.869	-1.960	-1.961	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(B:1:LIG )