FMO DATABASE

FMODB ID: P5R3Z

Calculation Name: 3NTV-A-Xray42

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3NTV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3106689.143149
FMO2-HF: Nuclear repulsion	3011801.407689
FMO2-HF: Total energy	-94887.73546
FMO2-MP2: Total energy	-95161.864981

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE)

Summations of interaction energy for fragment #1(A:20:ACE)

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.
0.552	2.139	-0.016	-0.642	-0.929	-0.002

Interaction energy analysis for fragmet #1(A:20:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.007

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].
3	A	22	ASP	-1	-0.841	-0.914	3.816	-0.280	1.073	-0.014	-0.598	-0.741	-0.002
4	A	23	ASP	-1	-0.876	-0.928	4.447	0.065	0.177	-0.001	-0.010	-0.101	0.000
5	A	24	LEU	0	-0.002	-0.005	4.230	0.099	0.221	-0.001	-0.034	-0.087	0.000
6	A	25	ASN	0	-0.020	-0.034	6.747	0.218	0.218	0.000	0.000	0.000	0.000
7	A	26	LYS	1	0.892	0.957	8.715	0.166	0.166	0.000	0.000	0.000	0.000
8	A	27	LYS	1	0.971	0.994	9.448	0.365	0.365	0.000	0.000	0.000	0.000
9	A	28	TYR	0	0.016	0.045	10.901	0.075	0.075	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.011	-0.013	12.875	0.057	0.057	0.000	0.000	0.000	0.000
11	A	30	ILE	0	0.037	0.017	13.259	0.037	0.037	0.000	0.000	0.000	0.000
12	A	31	ASP	-1	-0.812	-0.904	14.850	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	32	LEU	0	-0.062	-0.025	17.153	0.022	0.022	0.000	0.000	0.000	0.000
14	A	33	HIS	0	-0.095	-0.062	18.779	0.005	0.005	0.000	0.000	0.000	0.000
15	A	34	GLN	0	-0.007	0.010	18.778	0.029	0.029	0.000	0.000	0.000	0.000
16	A	35	HIS	0	-0.079	-0.044	21.814	0.015	0.015	0.000	0.000	0.000	0.000
17	A	36	GLN	0	-0.081	-0.044	23.828	0.010	0.010	0.000	0.000	0.000	0.000
18	A	37	ASN	0	0.046	0.029	22.465	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	38	SER	0	0.005	0.011	25.643	0.003	0.003	0.000	0.000	0.000	0.000
20	A	39	SER	0	0.001	-0.020	27.824	0.000	0.000	0.000	0.000	0.000	0.000
21	A	40	ILE	0	0.024	0.004	28.354	0.003	0.003	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.749	-0.832	21.398	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	42	VAL	0	0.020	0.015	24.071	0.003	0.003	0.000	0.000	0.000	0.000
24	A	43	LEU	0	-0.036	-0.022	25.714	0.006	0.006	0.000	0.000	0.000	0.000
25	A	44	ARG	1	0.795	0.886	18.240	0.008	0.008	0.000	0.000	0.000	0.000
26	A	45	GLU	-1	-0.863	-0.934	21.139	0.012	0.012	0.000	0.000	0.000	0.000
27	A	46	PHE	0	-0.054	-0.027	22.796	0.010	0.010	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.014	0.000	22.114	0.007	0.007	0.000	0.000	0.000	0.000
29	A	48	GLU	-1	-0.921	-0.955	17.682	0.057	0.057	0.000	0.000	0.000	0.000
30	A	49	VAL	0	-0.068	-0.035	20.306	0.014	0.014	0.000	0.000	0.000	0.000
31	A	50	ASN	0	-0.092	-0.051	22.773	0.006	0.006	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.997	-0.984	21.871	0.105	0.105	0.000	0.000	0.000	0.000
33	A	52	VAL	0	-0.036	-0.009	22.958	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	53	PRO	0	-0.047	-0.016	21.102	0.002	0.002	0.000	0.000	0.000	0.000
35	A	54	ILE	0	0.049	0.045	20.781	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	55	VAL	0	0.034	0.025	20.218	0.005	0.005	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.832	-0.906	15.778	0.042	0.042	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.840	0.901	17.001	0.059	0.059	0.000	0.000	0.000	0.000
39	A	58	LEU	0	-0.018	-0.014	13.915	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	59	THR	0	0.004	-0.016	17.557	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	60	LEU	0	-0.016	-0.005	19.715	0.001	0.001	0.000	0.000	0.000	0.000
42	A	61	ASP	-1	-0.770	-0.859	21.023	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.002	0.011	21.332	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	63	ILE	0	0.021	0.002	23.167	0.003	0.003	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.869	0.939	25.698	0.045	0.045	0.000	0.000	0.000	0.000
46	A	65	GLN	0	0.019	0.014	25.909	0.008	0.008	0.000	0.000	0.000	0.000
47	A	66	LEU	0	-0.015	-0.010	25.992	0.002	0.002	0.000	0.000	0.000	0.000
48	A	67	ILE	0	0.015	0.010	29.280	0.003	0.003	0.000	0.000	0.000	0.000
49	A	68	ARG	1	0.816	0.882	27.355	0.058	0.058	0.000	0.000	0.000	0.000
50	A	69	MET	0	-0.020	-0.003	29.655	0.000	0.000	0.000	0.000	0.000	0.000
51	A	70	ASN	0	-0.018	-0.012	32.107	0.003	0.003	0.000	0.000	0.000	0.000
52	A	71	ASN	0	-0.018	0.012	35.214	0.003	0.003	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.045	-0.009	33.358	0.003	0.003	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.856	0.930	36.278	0.022	0.022	0.000	0.000	0.000	0.000
55	A	74	ASN	0	0.033	0.039	38.589	0.001	0.001	0.000	0.000	0.000	0.000
56	A	75	ILE	0	0.016	0.001	32.249	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	76	LEU	0	-0.016	0.008	34.980	0.002	0.002	0.000	0.000	0.000	0.000
58	A	77	GLU	-1	-0.699	-0.815	30.011	0.002	0.002	0.000	0.000	0.000	0.000
59	A	78	ILE	0	-0.064	-0.032	31.304	0.002	0.002	0.000	0.000	0.000	0.000
60	A	79	GLY	0	-0.029	-0.019	30.186	0.003	0.003	0.000	0.000	0.000	0.000
61	A	80	THR	0	-0.040	-0.056	28.632	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	81	ALA	0	-0.008	0.014	26.054	0.004	0.004	0.000	0.000	0.000	0.000
63	A	82	ILE	0	0.009	-0.029	26.214	0.000	0.000	0.000	0.000	0.000	0.000
64	A	83	GLY	0	0.047	0.032	29.547	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	84	TYR	0	-0.026	-0.023	22.822	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	85	SER	0	-0.019	-0.053	26.031	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	86	SER	0	-0.021	-0.019	27.578	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	87	MET	0	-0.021	0.009	30.439	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	88	GLN	0	0.034	0.034	25.383	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	89	PHE	0	-0.042	-0.021	26.866	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	90	ALA	0	0.006	0.000	31.083	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	91	SER	0	-0.011	-0.013	30.934	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	92	ILE	0	-0.102	-0.029	29.772	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	93	SER	0	-0.004	-0.033	33.462	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	94	ASP	-1	-0.856	-0.925	37.259	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	95	ASP	-1	-0.886	-0.887	40.090	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	96	ILE	0	-0.055	-0.009	34.406	0.001	0.001	0.000	0.000	0.000	0.000
78	A	97	HIS	0	0.003	0.027	38.314	0.003	0.003	0.000	0.000	0.000	0.000
79	A	98	VAL	0	-0.003	-0.006	33.296	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	99	THR	0	-0.014	-0.017	36.540	0.002	0.002	0.000	0.000	0.000	0.000
81	A	100	THR	0	0.011	-0.017	32.441	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	101	ILE	0	-0.033	0.000	34.911	0.001	0.001	0.000	0.000	0.000	0.000
83	A	102	GLU	-1	-0.682	-0.826	31.652	0.037	0.037	0.000	0.000	0.000	0.000
84	A	103	ARG	1	0.908	0.950	33.255	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	104	ASN	0	-0.050	-0.025	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	105	GLU	-1	-0.871	-0.943	34.757	0.024	0.024	0.000	0.000	0.000	0.000
87	A	106	THR	0	-0.005	-0.006	32.185	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	107	MET	0	-0.027	-0.004	27.929	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	108	ILE	0	-0.013	-0.001	32.495	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	109	GLN	0	0.000	0.009	35.880	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	110	TYR	0	0.016	0.002	29.641	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	111	ALA	0	0.015	0.016	32.840	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	112	LYS	1	0.874	0.921	33.843	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	113	GLN	0	-0.024	-0.001	35.729	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	114	ASN	0	0.035	0.002	30.634	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.005	-0.005	34.525	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	116	ALA	0	0.007	0.025	36.783	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	117	THR	0	-0.051	-0.017	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	118	TYR	0	-0.014	-0.013	31.501	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	119	HIS	0	0.008	0.041	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	120	PHE	0	0.058	0.033	33.797	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	121	GLU	-1	-0.797	-0.879	38.275	0.004	0.004	0.000	0.000	0.000	0.000
103	A	122	ASN	0	0.004	0.023	40.873	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.003	-0.011	37.633	0.000	0.000	0.000	0.000	0.000	0.000
105	A	124	VAL	0	0.011	0.012	35.038	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	ARG	1	0.818	0.906	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	126	ILE	0	0.030	0.015	36.202	0.000	0.000	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.049	-0.025	38.291	0.000	0.000	0.000	0.000	0.000	0.000
109	A	128	GLU	-1	-0.836	-0.931	38.555	0.019	0.019	0.000	0.000	0.000	0.000
110	A	129	GLY	0	0.018	0.000	38.712	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.051	-0.043	37.633	0.000	0.000	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.080	0.038	35.617	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.061	-0.008	37.614	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	133	GLU	-1	-0.898	-0.920	39.723	0.019	0.019	0.000	0.000	0.000	0.000
115	A	134	GLN	0	0.062	0.043	39.951	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	135	PHE	0	0.023	0.014	42.268	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.862	-0.948	43.469	0.005	0.005	0.000	0.000	0.000	0.000
118	A	137	ASN	0	-0.056	-0.015	43.764	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	138	VAL	0	-0.006	0.002	39.967	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	139	ASN	0	-0.010	0.007	43.084	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	140	ASP	-1	-0.771	-0.869	45.188	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	LYS	1	0.836	0.915	42.372	0.003	0.003	0.000	0.000	0.000	0.000
123	A	142	VAL	0	0.009	0.022	42.591	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	TYR	0	-0.023	-0.038	37.672	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	144	ASP	-1	-0.761	-0.859	37.065	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	145	MET	0	0.000	0.002	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	ILE	0	-0.002	0.010	32.670	0.002	0.002	0.000	0.000	0.000	0.000
128	A	147	PHE	0	-0.020	-0.005	24.259	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	148	ILE	0	0.013	-0.002	28.533	0.004	0.004	0.000	0.000	0.000	0.000
130	A	149	ASP	-1	-0.719	-0.860	23.909	0.053	0.053	0.000	0.000	0.000	0.000
131	A	150	ALA	0	0.026	0.000	24.169	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	ALA	0	-0.014	0.004	23.516	0.003	0.003	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.906	0.985	25.617	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	153	ALA	0	0.000	0.004	28.253	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	154	GLN	0	0.010	0.010	31.122	0.002	0.002	0.000	0.000	0.000	0.000
136	A	155	SER	0	0.079	0.033	28.572	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	156	LYS	1	0.979	0.997	31.441	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	157	LYS	1	0.964	0.986	33.379	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	158	PHE	0	0.006	0.001	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	159	PHE	0	0.072	0.042	31.992	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.844	-0.907	34.977	0.013	0.013	0.000	0.000	0.000	0.000
142	A	161	ILE	0	-0.015	0.005	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	162	TYR	0	0.049	-0.012	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	THR	0	0.027	0.014	35.803	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	164	PRO	0	-0.027	0.014	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.011	0.033	40.750	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	166	LEU	0	-0.061	0.001	35.716	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	LYS	1	0.886	0.950	39.004	0.019	0.019	0.000	0.000	0.000	0.000
149	A	168	HIS	0	-0.008	-0.018	39.751	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	169	GLN	0	-0.051	-0.032	37.908	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	GLY	0	0.039	0.040	36.763	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.024	-0.020	30.469	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	VAL	0	0.002	0.000	30.270	0.003	0.003	0.000	0.000	0.000	0.000
154	A	173	ILE	0	-0.001	0.005	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	174	THR	0	-0.011	-0.008	25.335	0.007	0.007	0.000	0.000	0.000	0.000
156	A	175	ASP	-1	-0.704	-0.838	20.569	0.016	0.016	0.000	0.000	0.000	0.000
157	A	176	ASN	0	0.020	-0.004	19.369	0.017	0.017	0.000	0.000	0.000	0.000
158	A	177	VAL	0	-0.036	-0.010	20.412	0.011	0.011	0.000	0.000	0.000	0.000
159	A	178	LEU	0	0.030	0.007	14.683	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	TYR	0	-0.072	-0.061	17.159	0.032	0.032	0.000	0.000	0.000	0.000
161	A	180	HIS	1	0.860	0.913	15.419	-0.104	-0.104	0.000	0.000	0.000	0.000
162	A	181	GLY	0	0.053	0.043	12.878	0.040	0.040	0.000	0.000	0.000	0.000
163	A	182	PHE	0	-0.051	-0.038	13.741	0.024	0.024	0.000	0.000	0.000	0.000
164	A	183	VAL	0	-0.021	-0.016	16.059	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	184	SER	0	0.002	0.014	15.131	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	185	ASP	-1	-0.866	-0.915	13.433	0.391	0.391	0.000	0.000	0.000	0.000
167	A	186	ILE	0	0.073	0.025	15.157	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	187	GLY	0	-0.008	-0.008	15.528	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	188	ILE	0	0.031	0.020	16.693	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	189	VAL	0	-0.048	-0.029	19.504	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	190	ARG	1	0.929	0.962	14.630	-0.361	-0.361	0.000	0.000	0.000	0.000
172	A	191	SER	0	0.006	0.009	21.584	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	192	ARG	1	0.960	0.979	23.284	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	193	ASN	0	0.026	0.013	25.157	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	194	VAL	0	0.049	0.033	19.079	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	195	ARG	1	0.913	0.966	22.437	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	196	GLN	0	-0.034	-0.019	24.043	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	197	MET	0	-0.020	0.008	23.369	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	198	VAL	0	0.052	0.036	19.940	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	199	LYS	1	0.866	0.951	22.762	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.837	0.921	26.234	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	201	VAL	0	0.045	0.037	21.666	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	202	GLN	0	0.019	0.010	21.943	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	203	ASP	-1	-0.841	-0.925	25.025	0.039	0.039	0.000	0.000	0.000	0.000
185	A	204	TYR	0	-0.051	-0.043	26.716	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	205	ASN	0	0.045	0.000	22.396	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	206	GLU	-1	-0.932	-0.961	26.663	0.016	0.016	0.000	0.000	0.000	0.000
188	A	207	TRP	0	-0.048	-0.025	29.045	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.015	0.012	27.527	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	209	ILE	0	-0.007	0.001	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	210	LYS	1	0.891	0.958	30.625	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	211	GLN	0	-0.007	0.016	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	212	PRO	0	-0.005	-0.012	35.680	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	213	GLY	0	-0.006	0.015	38.217	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	TYR	0	0.024	0.006	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	THR	0	-0.019	0.003	31.677	0.000	0.000	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.014	-0.009	26.893	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	217	ASN	0	-0.048	-0.013	23.652	0.003	0.003	0.000	0.000	0.000	0.000
199	A	218	PHE	0	0.011	-0.005	21.112	0.004	0.004	0.000	0.000	0.000	0.000
200	A	219	LEU	0	0.000	0.005	18.564	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	220	ASN	0	0.004	0.005	12.673	0.010	0.010	0.000	0.000	0.000	0.000
202	A	221	ILE	0	0.014	0.014	13.694	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	222	ASP	-1	-0.718	-0.805	13.205	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	223	ASP	-1	-0.760	-0.865	13.753	0.133	0.133	0.000	0.000	0.000	0.000
205	A	224	GLY	0	-0.046	-0.024	16.263	0.011	0.011	0.000	0.000	0.000	0.000
206	A	225	LEU	0	0.001	-0.004	17.842	0.005	0.005	0.000	0.000	0.000	0.000
207	A	226	ALA	0	-0.007	-0.012	21.070	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	227	ILE	0	0.011	0.006	24.253	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	SER	0	-0.002	-0.017	27.075	0.000	0.000	0.000	0.000	0.000	0.000
210	A	229	ILE	0	0.022	0.019	30.533	0.001	0.001	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.818	0.908	33.650	0.006	0.006	0.000	0.000	0.000	0.000
212	A	231	GLY	0	0.065	0.027	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	232	NME	0	-0.005	-0.008	39.478	0.001	0.001	0.000	0.000	0.000	0.000
214	A	233	SO4	-2	-1.549	-1.734	25.021	0.040	0.040	0.000	0.000	0.000	0.000
215	A	234	HOH	0	-0.004	-0.002	30.467	0.002	0.002	0.000	0.000	0.000	0.000
216	A	235	HOH	0	-0.011	-0.005	28.198	0.002	0.002	0.000	0.000	0.000	0.000
217	A	236	HOH	0	-0.026	-0.021	19.229	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	HOH	0	-0.033	-0.041	18.240	0.004	0.004	0.000	0.000	0.000	0.000
219	A	238	HOH	0	0.009	0.011	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	HOH	0	-0.020	-0.010	45.326	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	HOH	0	-0.015	-0.029	29.134	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	241	HOH	0	-0.018	0.002	31.987	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	242	HOH	0	0.004	-0.005	14.686	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	243	HOH	0	-0.030	-0.018	13.966	0.003	0.003	0.000	0.000	0.000	0.000
225	A	245	HOH	0	0.006	0.006	24.827	0.004	0.004	0.000	0.000	0.000	0.000
226	A	246	HOH	0	0.015	0.006	30.553	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	247	HOH	0	-0.002	-0.010	42.526	0.000	0.000	0.000	0.000	0.000	0.000
228	A	248	HOH	0	-0.050	-0.031	43.232	0.000	0.000	0.000	0.000	0.000	0.000
229	A	249	HOH	0	-0.029	-0.025	18.451	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	250	HOH	0	-0.020	-0.020	40.034	0.001	0.001	0.000	0.000	0.000	0.000
231	A	252	HOH	0	-0.036	-0.028	41.678	0.000	0.000	0.000	0.000	0.000	0.000
232	A	253	HOH	0	-0.036	-0.038	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	256	HOH	0	-0.012	-0.010	29.456	0.000	0.000	0.000	0.000	0.000	0.000
234	A	257	HOH	0	-0.014	-0.018	44.728	0.000	0.000	0.000	0.000	0.000	0.000
235	A	258	HOH	0	-0.014	-0.031	18.306	0.005	0.005	0.000	0.000	0.000	0.000
236	A	260	HOH	0	-0.007	0.000	40.285	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	HOH	0	0.019	0.024	42.194	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	HOH	0	-0.035	-0.043	42.108	0.001	0.001	0.000	0.000	0.000	0.000
239	A	264	HOH	0	-0.013	-0.005	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	266	HOH	0	-0.037	-0.044	39.701	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	267	HOH	0	-0.035	-0.020	36.083	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	268	HOH	0	-0.035	-0.027	45.205	0.000	0.000	0.000	0.000	0.000	0.000
243	A	269	HOH	0	0.003	-0.002	35.960	0.000	0.000	0.000	0.000	0.000	0.000
244	A	270	HOH	0	-0.063	-0.049	29.327	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	272	HOH	0	0.028	0.018	26.157	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	273	HOH	0	-0.018	-0.018	17.145	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	275	HOH	0	-0.002	-0.013	42.529	0.000	0.000	0.000	0.000	0.000	0.000
248	A	277	HOH	0	-0.070	-0.057	44.891	0.000	0.000	0.000	0.000	0.000	0.000
249	A	278	HOH	0	-0.043	-0.024	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	279	HOH	0	0.005	-0.008	26.559	0.003	0.003	0.000	0.000	0.000	0.000
251	A	280	HOH	0	-0.037	-0.026	41.048	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	HOH	0	-0.037	-0.026	35.257	0.000	0.000	0.000	0.000	0.000	0.000
253	A	282	HOH	0	-0.042	-0.028	35.959	0.000	0.000	0.000	0.000	0.000	0.000
254	A	284	HOH	0	-0.055	-0.031	49.319	0.000	0.000	0.000	0.000	0.000	0.000
255	A	285	HOH	0	-0.046	-0.032	18.126	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	286	HOH	0	-0.016	-0.013	42.911	0.000	0.000	0.000	0.000	0.000	0.000
257	A	288	HOH	0	0.027	0.022	34.373	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	289	HOH	0	-0.053	-0.037	47.289	0.000	0.000	0.000	0.000	0.000	0.000
259	A	292	HOH	0	-0.038	-0.027	38.910	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	HOH	0	0.011	0.015	35.150	0.000	0.000	0.000	0.000	0.000	0.000
261	A	294	HOH	0	-0.025	-0.035	35.901	0.001	0.001	0.000	0.000	0.000	0.000
262	A	295	HOH	0	0.015	0.012	26.000	0.003	0.003	0.000	0.000	0.000	0.000
263	A	296	HOH	0	0.026	0.018	44.716	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	HOH	0	-0.040	-0.041	14.658	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	300	HOH	0	-0.041	-0.027	10.924	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	301	HOH	0	0.043	0.017	37.483	0.001	0.001	0.000	0.000	0.000	0.000
267	A	303	HOH	0	-0.034	-0.026	42.255	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	HOH	0	-0.052	-0.036	41.563	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	307	HOH	0	-0.014	-0.016	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	309	HOH	0	0.028	0.017	37.190	0.001	0.001	0.000	0.000	0.000	0.000
271	A	310	HOH	0	-0.053	-0.039	43.086	0.000	0.000	0.000	0.000	0.000	0.000
272	A	312	HOH	0	-0.001	-0.007	40.197	0.001	0.001	0.000	0.000	0.000	0.000
273	A	313	HOH	0	-0.004	-0.003	40.934	0.000	0.000	0.000	0.000	0.000	0.000
274	A	315	HOH	0	0.031	0.025	41.970	0.001	0.001	0.000	0.000	0.000	0.000
275	A	316	HOH	0	0.038	0.029	30.885	0.000	0.000	0.000	0.000	0.000	0.000
276	A	317	HOH	0	0.012	0.012	33.842	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	318	HOH	0	-0.074	-0.081	24.123	0.001	0.001	0.000	0.000	0.000	0.000
278	A	319	HOH	0	0.039	0.028	43.119	0.000	0.000	0.000	0.000	0.000	0.000
279	A	320	HOH	0	0.020	0.019	15.561	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	322	HOH	0	0.034	0.024	40.012	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	323	HOH	0	0.001	0.007	45.499	0.000	0.000	0.000	0.000	0.000	0.000
282	A	324	HOH	0	-0.028	-0.020	26.409	0.001	0.001	0.000	0.000	0.000	0.000
283	A	325	HOH	0	-0.009	-0.009	38.966	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	HOH	0	-0.059	-0.042	14.925	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	327	HOH	0	0.024	0.013	33.621	0.002	0.002	0.000	0.000	0.000	0.000
286	A	329	HOH	0	-0.009	-0.024	24.030	0.000	0.000	0.000	0.000	0.000	0.000
287	A	330	HOH	0	-0.007	-0.002	46.615	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	334	HOH	0	-0.038	-0.023	45.213	0.000	0.000	0.000	0.000	0.000	0.000
289	A	336	HOH	0	-0.043	-0.027	39.355	0.001	0.001	0.000	0.000	0.000	0.000
290	A	338	HOH	0	-0.025	-0.032	39.857	0.000	0.000	0.000	0.000	0.000	0.000
291	A	340	HOH	0	-0.049	-0.034	42.270	0.000	0.000	0.000	0.000	0.000	0.000
292	A	341	HOH	0	-0.025	-0.018	27.224	0.002	0.002	0.000	0.000	0.000	0.000
293	A	345	HOH	0	-0.048	-0.026	44.182	0.000	0.000	0.000	0.000	0.000	0.000
294	A	346	HOH	0	-0.005	-0.001	33.362	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	349	HOH	0	0.087	0.068	22.220	0.005	0.005	0.000	0.000	0.000	0.000
296	A	352	HOH	0	-0.042	-0.031	35.931	0.000	0.000	0.000	0.000	0.000	0.000
297	A	353	HOH	0	-0.036	-0.025	31.049	0.000	0.000	0.000	0.000	0.000	0.000
298	A	354	HOH	0	-0.025	-0.033	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	355	HOH	0	-0.056	-0.039	28.649	0.000	0.000	0.000	0.000	0.000	0.000
300	A	358	HOH	0	0.029	0.018	45.399	0.000	0.000	0.000	0.000	0.000	0.000
301	A	359	HOH	0	-0.067	-0.055	41.378	0.000	0.000	0.000	0.000	0.000	0.000
302	A	360	HOH	0	-0.001	-0.002	18.304	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	365	HOH	0	0.004	0.001	42.692	0.001	0.001	0.000	0.000	0.000	0.000
304	A	367	HOH	0	-0.037	-0.036	12.607	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	368	HOH	0	-0.038	-0.031	39.043	0.000	0.000	0.000	0.000	0.000	0.000
306	A	369	HOH	0	-0.095	-0.057	30.431	0.001	0.001	0.000	0.000	0.000	0.000
307	A	370	HOH	0	-0.005	-0.006	43.869	0.000	0.000	0.000	0.000	0.000	0.000
308	A	371	HOH	0	0.061	0.046	38.890	0.001	0.001	0.000	0.000	0.000	0.000
309	A	373	HOH	0	-0.035	-0.028	25.271	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	374	HOH	0	-0.054	-0.026	18.518	0.004	0.004	0.000	0.000	0.000	0.000
311	A	376	HOH	0	0.015	0.006	47.886	0.000	0.000	0.000	0.000	0.000	0.000
312	A	378	HOH	0	0.019	0.009	23.149	0.000	0.000	0.000	0.000	0.000	0.000
313	A	379	HOH	0	-0.034	-0.022	36.493	0.000	0.000	0.000	0.000	0.000	0.000
314	A	380	HOH	0	-0.002	0.009	8.587	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	386	HOH	0	-0.048	-0.026	19.415	0.003	0.003	0.000	0.000	0.000	0.000
316	A	387	HOH	0	-0.028	-0.022	40.822	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	390	HOH	0	-0.013	-0.020	28.873	0.001	0.001	0.000	0.000	0.000	0.000
318	A	392	HOH	0	-0.054	-0.049	13.861	0.011	0.011	0.000	0.000	0.000	0.000
319	A	393	HOH	0	-0.033	-0.022	36.339	0.000	0.000	0.000	0.000	0.000	0.000
320	A	394	HOH	0	-0.024	-0.020	29.494	0.001	0.001	0.000	0.000	0.000	0.000
321	A	395	HOH	0	-0.062	-0.033	37.559	0.001	0.001	0.000	0.000	0.000	0.000
322	A	397	HOH	0	-0.032	-0.017	38.371	0.000	0.000	0.000	0.000	0.000	0.000
323	A	398	HOH	0	-0.013	-0.010	42.296	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	399	HOH	0	-0.026	-0.023	33.966	0.001	0.001	0.000	0.000	0.000	0.000
325	B	234	HOH	0	0.000	0.001	22.008	0.001	0.001	0.000	0.000	0.000	0.000
326	B	242	HOH	0	-0.005	-0.002	37.947	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	264	HOH	0	-0.045	-0.029	25.168	0.002	0.002	0.000	0.000	0.000	0.000
328	B	286	HOH	0	0.005	0.007	30.980	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	342	HOH	0	-0.010	-0.018	12.554	-0.004	-0.004	0.000	0.000	0.000	0.000
330	B	370	HOH	0	0.029	0.024	10.655	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ACE)