FMO DATABASE

FMODB ID: XRY68

Calculation Name: 3RWV-B-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RWV

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NZD2

Base Structure: X-ray

Registration Date: 2018-09-07

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	214
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2517634.919827
FMO2-HF: Nuclear repulsion	2433558.636424
FMO2-HF: Total energy	-84076.283403
FMO2-MP2: Total energy	-84320.826829

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(B:1:ACE)

Summations of interaction energy for fragment #1(B:1: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.
1.062	2.071	-0.007	-0.389	-0.612	0

Interaction energy analysis for fragmet #1(B:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.008

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].
3	B	3	LEU	0	0.005	0.014	3.849	1.137	1.799	-0.011	-0.292	-0.359
4	B	4	LEU	0	0.031	0.012	6.861	-0.016	-0.016	0.000	0.000	0.000
5	B	5	ALA	0	-0.029	-0.021	8.817	0.027	0.027	0.000	0.000	0.000
6	B	6	GLU	-1	-0.876	-0.944	7.229	-1.962	-1.962	0.000	0.000	0.000
7	B	7	HIS	0	-0.042	-0.020	7.149	0.150	0.150	0.000	0.000	0.000
8	B	8	LEU	0	0.002	0.016	11.126	0.081	0.081	0.000	0.000	0.000
9	B	9	LEU	0	0.020	0.016	14.267	0.011	0.011	0.000	0.000	0.000
10	B	10	LYS	1	0.958	0.983	16.709	0.112	0.112	0.000	0.000	0.000
11	B	11	PRO	0	0.034	0.022	20.133	0.008	0.008	0.000	0.000	0.000
12	B	12	LEU	0	-0.027	-0.019	22.996	0.003	0.003	0.000	0.000	0.000
13	B	13	PRO	0	0.033	0.031	25.651	-0.002	-0.002	0.000	0.000	0.000
14	B	14	ALA	0	0.014	-0.005	28.812	0.004	0.004	0.000	0.000	0.000
15	B	15	ASP	-1	-0.874	-0.944	31.163	-0.040	-0.040	0.000	0.000	0.000
16	B	16	LYS	1	0.889	0.941	28.807	0.040	0.040	0.000	0.000	0.000
17	B	17	GLN	0	-0.002	0.017	28.612	0.005	0.005	0.000	0.000	0.000
18	B	18	ILE	0	-0.002	-0.003	22.353	-0.008	-0.008	0.000	0.000	0.000
19	B	19	GLU	-1	-0.946	-0.980	23.538	-0.072	-0.072	0.000	0.000	0.000
20	B	20	THR	0	0.024	-0.011	22.238	-0.006	-0.006	0.000	0.000	0.000
21	B	21	GLY	0	0.008	0.017	20.666	0.000	0.000	0.000	0.000	0.000
22	B	22	PRO	0	0.013	-0.016	18.555	-0.008	-0.008	0.000	0.000	0.000
23	B	23	PHE	0	0.019	0.026	17.209	-0.017	-0.017	0.000	0.000	0.000
24	B	24	LEU	0	0.002	-0.011	16.367	0.000	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.878	-0.914	12.953	-0.272	-0.272	0.000	0.000	0.000
26	B	26	ALA	0	0.052	0.026	12.681	-0.028	-0.028	0.000	0.000	0.000
27	B	27	VAL	0	-0.009	-0.025	11.566	-0.020	-0.020	0.000	0.000	0.000
28	B	28	SER	0	-0.069	-0.023	11.372	0.053	0.053	0.000	0.000	0.000
29	B	29	HIS	1	0.844	0.905	7.179	0.540	0.540	0.000	0.000	0.000
30	B	30	LEU	0	0.007	0.010	6.566	0.035	0.035	0.000	0.000	0.000
31	B	31	PRO	0	-0.026	0.003	8.496	0.138	0.138	0.000	0.000	0.000
32	B	32	PRO	0	0.034	-0.002	3.558	-0.094	0.041	0.005	-0.039	-0.100
33	B	33	PHE	0	0.038	0.021	5.665	0.329	0.329	0.000	0.000	0.000
34	B	34	PHE	0	-0.013	-0.032	7.806	-0.020	-0.020	0.000	0.000	0.000
35	B	35	ASP	-1	-0.811	-0.882	5.863	1.457	1.457	0.000	0.000	0.000
36	B	36	CYS	0	-0.068	-0.023	5.452	-0.086	-0.086	0.000	0.000	0.000
37	B	37	LEU	0	-0.041	-0.024	7.567	-0.200	-0.200	0.000	0.000	0.000
38	B	38	GLY	0	0.012	0.013	10.178	-0.091	-0.091	0.000	0.000	0.000
39	B	39	SER	0	0.041	0.022	11.677	-0.073	-0.073	0.000	0.000	0.000
40	B	40	PRO	0	0.038	0.005	14.398	0.030	0.030	0.000	0.000	0.000
41	B	41	VAL	0	-0.026	-0.012	16.089	-0.012	-0.012	0.000	0.000	0.000
42	B	42	PHE	0	0.018	0.008	13.612	-0.033	-0.033	0.000	0.000	0.000
43	B	43	THR	0	-0.005	-0.005	13.534	0.036	0.036	0.000	0.000	0.000
44	B	44	PRO	0	-0.015	-0.005	14.563	-0.010	-0.010	0.000	0.000	0.000
45	B	45	ILE	0	0.040	0.029	14.733	-0.018	-0.018	0.000	0.000	0.000
46	B	46	LYS	1	0.863	0.937	7.951	-0.998	-0.998	0.000	0.000	0.000
47	B	47	ALA	0	-0.004	-0.015	13.133	-0.024	-0.024	0.000	0.000	0.000
48	B	48	ASP	-1	-0.928	-0.954	15.378	0.109	0.109	0.000	0.000	0.000
49	B	49	ILE	0	0.011	0.001	13.753	-0.029	-0.029	0.000	0.000	0.000
50	B	50	SER	0	0.006	-0.005	12.217	-0.025	-0.025	0.000	0.000	0.000
51	B	51	GLY	0	-0.005	0.003	14.385	-0.032	-0.032	0.000	0.000	0.000
52	B	52	ASN	0	-0.001	-0.024	18.033	-0.032	-0.032	0.000	0.000	0.000
53	B	53	ILE	0	0.032	0.021	13.507	-0.018	-0.018	0.000	0.000	0.000
54	B	54	THR	0	-0.030	-0.011	16.555	-0.020	-0.020	0.000	0.000	0.000
55	B	55	LYS	1	0.893	0.949	18.642	-0.099	-0.099	0.000	0.000	0.000
56	B	56	ILE	0	0.017	0.017	20.023	-0.008	-0.008	0.000	0.000	0.000
57	B	57	LYS	1	0.841	0.909	17.576	0.012	0.012	0.000	0.000	0.000
58	B	58	ALA	0	-0.008	0.003	21.107	-0.007	-0.007	0.000	0.000	0.000
59	B	59	VAL	0	0.023	0.024	23.716	-0.004	-0.004	0.000	0.000	0.000
60	B	60	TYR	0	0.003	0.008	22.518	-0.007	-0.007	0.000	0.000	0.000
61	B	61	ASP	-1	-0.760	-0.895	22.150	-0.022	-0.022	0.000	0.000	0.000
62	B	62	THR	0	-0.104	-0.050	25.313	-0.002	-0.002	0.000	0.000	0.000
63	B	63	ASN	0	-0.030	-0.030	28.462	-0.004	-0.004	0.000	0.000	0.000
64	B	64	PRO	0	0.066	0.034	26.231	0.000	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.011	-0.001	27.900	-0.003	-0.003	0.000	0.000	0.000
66	B	66	LYS	1	0.922	0.972	31.055	0.006	0.006	0.000	0.000	0.000
67	B	67	PHE	0	0.019	0.007	27.424	0.002	0.002	0.000	0.000	0.000
68	B	68	ARG	1	1.003	1.018	26.954	0.040	0.040	0.000	0.000	0.000
69	B	69	THR	0	-0.016	-0.001	26.404	-0.006	-0.006	0.000	0.000	0.000
70	B	70	LEU	0	0.024	-0.010	22.319	0.006	0.006	0.000	0.000	0.000
71	B	71	GLN	0	0.036	-0.019	26.508	0.006	0.006	0.000	0.000	0.000
72	B	72	ASN	0	-0.059	-0.022	29.913	-0.001	-0.001	0.000	0.000	0.000
73	B	73	ILE	0	-0.018	-0.003	25.076	0.003	0.003	0.000	0.000	0.000
74	B	74	LEU	0	-0.017	-0.007	28.270	0.003	0.003	0.000	0.000	0.000
75	B	75	GLU	-1	-0.852	-0.920	31.494	-0.011	-0.011	0.000	0.000	0.000
76	B	76	VAL	0	-0.008	-0.010	32.709	0.001	0.001	0.000	0.000	0.000
77	B	77	GLU	-1	-0.741	-0.862	29.534	0.020	0.020	0.000	0.000	0.000
78	B	78	LYS	1	0.929	0.977	33.739	-0.004	-0.004	0.000	0.000	0.000
79	B	79	GLU	-1	-0.966	-0.984	36.467	0.003	0.003	0.000	0.000	0.000
80	B	80	MET	0	-0.108	-0.042	33.101	0.000	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.008	-0.006	31.912	0.001	0.001	0.000	0.000	0.000
82	B	82	GLY	0	0.027	0.029	37.753	0.001	0.001	0.000	0.000	0.000
83	B	83	ALA	0	-0.037	-0.043	39.195	0.001	0.001	0.000	0.000	0.000
84	B	84	GLU	-1	-0.943	-0.955	35.208	0.029	0.029	0.000	0.000	0.000
85	B	85	TRP	0	-0.026	0.002	32.197	0.003	0.003	0.000	0.000	0.000
86	B	86	PRO	0	0.026	-0.001	32.329	-0.001	-0.001	0.000	0.000	0.000
87	B	87	LYS	1	0.861	0.932	31.572	-0.040	-0.040	0.000	0.000	0.000
88	B	88	VAL	0	0.058	0.030	31.335	0.002	0.002	0.000	0.000	0.000
89	B	89	GLY	0	0.021	0.018	28.767	-0.001	-0.001	0.000	0.000	0.000
90	B	90	ALA	0	-0.002	-0.019	25.340	0.006	0.006	0.000	0.000	0.000
91	B	91	THR	0	0.018	0.003	25.541	0.000	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.001	0.021	27.138	0.003	0.003	0.000	0.000	0.000
93	B	93	ALA	0	-0.030	-0.016	22.334	0.006	0.006	0.000	0.000	0.000
94	B	94	LEU	0	0.027	0.008	21.746	0.009	0.009	0.000	0.000	0.000
95	B	95	MET	0	-0.018	0.017	23.254	0.000	0.000	0.000	0.000	0.000
96	B	96	TRP	0	0.005	-0.020	22.564	0.004	0.004	0.000	0.000	0.000
97	B	97	LEU	0	-0.010	0.000	16.234	0.010	0.010	0.000	0.000	0.000
98	B	98	LYS	1	0.808	0.905	19.060	-0.029	-0.029	0.000	0.000	0.000
99	B	99	ARG	1	0.814	0.918	20.816	-0.055	-0.055	0.000	0.000	0.000
100	B	100	GLY	0	0.038	0.019	17.758	0.007	0.007	0.000	0.000	0.000
101	B	101	LEU	0	0.008	-0.005	14.929	0.014	0.014	0.000	0.000	0.000
102	B	102	ARG	1	0.879	0.935	17.022	-0.022	-0.022	0.000	0.000	0.000
103	B	103	PHE	0	-0.012	-0.005	15.625	-0.001	-0.001	0.000	0.000	0.000
104	B	104	ILE	0	-0.003	0.003	11.723	0.000	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.040	0.018	15.238	-0.005	-0.005	0.000	0.000	0.000
106	B	106	VAL	0	0.004	0.002	17.399	-0.010	-0.010	0.000	0.000	0.000
107	B	107	PHE	0	-0.008	-0.001	15.571	0.000	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.004	-0.007	11.469	-0.004	-0.004	0.000	0.000	0.000
109	B	109	GLN	0	-0.004	-0.005	15.651	-0.020	-0.020	0.000	0.000	0.000
110	B	110	SER	0	-0.035	-0.011	19.090	-0.002	-0.002	0.000	0.000	0.000
111	B	111	ILE	0	-0.025	-0.015	15.121	0.000	0.000	0.000	0.000	0.000
112	B	112	CYS	0	-0.063	-0.026	16.465	-0.017	-0.017	0.000	0.000	0.000
113	B	113	ASP	-1	-0.854	-0.918	18.942	-0.021	-0.021	0.000	0.000	0.000
114	B	114	GLY	0	-0.034	-0.005	21.401	0.000	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.875	-0.923	22.718	0.037	0.037	0.000	0.000	0.000
116	B	116	ARG	1	0.914	0.943	22.305	-0.019	-0.019	0.000	0.000	0.000
117	B	117	ASP	-1	-0.812	-0.902	24.227	0.055	0.055	0.000	0.000	0.000
118	B	118	GLU	-1	-0.917	-0.976	26.055	0.028	0.028	0.000	0.000	0.000
119	B	119	ASN	0	-0.048	-0.020	28.293	-0.003	-0.003	0.000	0.000	0.000
120	B	120	HIS	0	-0.093	-0.049	24.218	0.007	0.007	0.000	0.000	0.000
121	B	121	PRO	0	0.014	0.019	23.414	0.007	0.007	0.000	0.000	0.000
122	B	122	ASN	0	0.031	0.010	18.503	-0.001	-0.001	0.000	0.000	0.000
123	B	123	LEU	0	-0.018	0.003	19.248	0.021	0.021	0.000	0.000	0.000
124	B	124	ILE	0	0.082	0.039	14.484	-0.012	-0.012	0.000	0.000	0.000
125	B	125	ARG	1	0.934	0.968	18.794	-0.126	-0.126	0.000	0.000	0.000
126	B	126	VAL	0	0.045	0.022	21.235	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.001	-0.007	18.695	0.006	0.006	0.000	0.000	0.000
128	B	128	ALA	0	0.022	0.021	18.116	-0.003	-0.003	0.000	0.000	0.000
129	B	129	THR	0	-0.007	-0.010	19.453	-0.001	-0.001	0.000	0.000	0.000
130	B	130	LYS	1	0.903	0.952	22.913	-0.041	-0.041	0.000	0.000	0.000
131	B	131	ALA	0	0.006	0.001	19.399	-0.008	-0.008	0.000	0.000	0.000
132	B	132	TYR	0	-0.045	-0.061	21.351	-0.005	-0.005	0.000	0.000	0.000
133	B	133	GLU	-1	-0.976	-1.000	22.760	0.060	0.060	0.000	0.000	0.000
134	B	134	MET	0	-0.049	-0.023	24.173	-0.006	-0.006	0.000	0.000	0.000
135	B	135	ALA	0	-0.040	0.003	21.732	-0.006	-0.006	0.000	0.000	0.000
136	B	136	LEU	0	0.005	-0.016	19.889	-0.002	-0.002	0.000	0.000	0.000
137	B	137	LYS	1	0.993	1.020	24.340	-0.075	-0.075	0.000	0.000	0.000
138	B	138	LYS	1	0.909	0.960	27.023	-0.040	-0.040	0.000	0.000	0.000
139	B	139	TYR	0	0.005	-0.001	26.558	-0.005	-0.005	0.000	0.000	0.000
140	B	140	HIS	0	0.069	0.077	23.317	0.001	0.001	0.000	0.000	0.000
141	B	141	GLY	0	0.019	0.003	28.950	-0.006	-0.006	0.000	0.000	0.000
142	B	142	TRP	0	0.033	0.005	30.863	0.007	0.007	0.000	0.000	0.000
143	B	143	ILE	0	0.015	-0.008	31.029	0.003	0.003	0.000	0.000	0.000
144	B	144	VAL	0	0.082	0.041	25.944	0.006	0.006	0.000	0.000	0.000
145	B	145	GLN	0	-0.048	-0.025	27.035	0.006	0.006	0.000	0.000	0.000
146	B	146	LYS	1	0.888	0.955	27.711	-0.066	-0.066	0.000	0.000	0.000
147	B	147	ILE	0	0.004	0.006	25.589	0.003	0.003	0.000	0.000	0.000
148	B	148	PHE	0	0.025	0.013	19.487	0.014	0.014	0.000	0.000	0.000
149	B	149	GLN	0	0.011	-0.011	22.839	0.007	0.007	0.000	0.000	0.000
150	B	150	ALA	0	-0.028	-0.015	24.115	0.004	0.004	0.000	0.000	0.000
151	B	151	ALA	0	0.013	0.006	20.376	0.006	0.006	0.000	0.000	0.000
152	B	152	LEU	0	-0.001	0.003	18.940	0.022	0.022	0.000	0.000	0.000
153	B	153	TYR	0	-0.063	-0.034	19.975	0.003	0.003	0.000	0.000	0.000
154	B	154	ALA	0	-0.030	-0.015	18.941	-0.008	-0.008	0.000	0.000	0.000
155	B	155	ALA	0	-0.033	-0.011	16.192	0.030	0.030	0.000	0.000	0.000
156	B	156	PRO	0	-0.020	0.022	12.403	-0.025	-0.025	0.000	0.000	0.000
157	B	157	TYR	0	-0.003	-0.013	15.438	-0.038	-0.038	0.000	0.000	0.000
158	B	158	LYS	1	0.905	0.951	14.600	-0.016	-0.016	0.000	0.000	0.000
159	B	159	SER	0	0.039	0.006	14.002	0.004	0.004	0.000	0.000	0.000
160	B	160	ASP	-1	-0.910	-0.954	12.299	0.220	0.220	0.000	0.000	0.000
161	B	161	PHE	0	-0.033	-0.017	10.233	0.047	0.047	0.000	0.000	0.000
162	B	162	LEU	0	0.031	-0.002	9.163	0.038	0.038	0.000	0.000	0.000
163	B	163	LYS	1	0.958	1.000	9.455	-0.177	-0.177	0.000	0.000	0.000
164	B	164	ALA	0	-0.027	-0.017	5.967	-0.087	-0.087	0.000	0.000	0.000
165	B	165	LEU	0	0.007	-0.004	4.557	-0.018	0.038	-0.001	-0.005	-0.049
166	B	166	SER	0	-0.041	-0.014	6.465	-0.362	-0.362	0.000	0.000	0.000
167	B	167	LYS	1	0.879	0.957	3.870	1.339	1.460	0.001	-0.051	-0.072
168	B	168	GLY	0	-0.004	-0.004	4.909	0.090	0.125	-0.001	-0.002	-0.032
169	B	169	GLN	0	-0.071	-0.029	7.578	0.094	0.094	0.000	0.000	0.000
170	B	170	ASN	0	-0.045	-0.037	10.319	0.075	0.075	0.000	0.000	0.000
171	B	171	VAL	0	0.031	0.028	12.195	-0.028	-0.028	0.000	0.000	0.000
172	B	172	THR	0	-0.016	-0.007	14.677	0.038	0.038	0.000	0.000	0.000
173	B	173	GLU	-1	-0.841	-0.934	15.746	0.002	0.002	0.000	0.000	0.000
174	B	174	GLU	-1	-0.760	-0.884	16.254	-0.071	-0.071	0.000	0.000	0.000
175	B	175	GLU	-1	-0.849	-0.913	15.644	-0.161	-0.161	0.000	0.000	0.000
176	B	176	CYS	0	-0.068	-0.015	10.635	-0.020	-0.020	0.000	0.000	0.000
177	B	177	LEU	0	0.006	-0.021	13.393	-0.024	-0.024	0.000	0.000	0.000
178	B	178	GLU	-1	-0.940	-0.953	15.662	-0.174	-0.174	0.000	0.000	0.000
179	B	179	LYS	1	0.941	0.960	12.501	0.315	0.315	0.000	0.000	0.000
180	B	180	ILE	0	-0.012	-0.006	11.445	-0.018	-0.018	0.000	0.000	0.000
181	B	181	ARG	1	0.844	0.881	13.745	0.077	0.077	0.000	0.000	0.000
182	B	182	LEU	0	-0.033	-0.004	15.644	0.006	0.006	0.000	0.000	0.000
183	B	183	PHE	0	-0.021	-0.019	12.376	0.011	0.011	0.000	0.000	0.000
184	B	184	LEU	0	-0.001	-0.012	15.016	0.021	0.021	0.000	0.000	0.000
185	B	185	VAL	0	0.020	0.043	17.384	0.020	0.020	0.000	0.000	0.000
186	B	186	ASN	0	-0.008	-0.030	18.561	0.027	0.027	0.000	0.000	0.000
187	B	187	TYR	0	-0.021	0.006	14.948	0.017	0.017	0.000	0.000	0.000
188	B	188	THR	0	0.018	-0.018	17.880	0.022	0.022	0.000	0.000	0.000
189	B	189	ALA	0	0.018	0.023	20.755	0.009	0.009	0.000	0.000	0.000
190	B	190	THR	0	-0.017	-0.028	19.970	0.005	0.005	0.000	0.000	0.000
191	B	191	ILE	0	-0.036	-0.018	17.712	0.010	0.010	0.000	0.000	0.000
192	B	192	ASP	-1	-0.849	-0.916	21.921	-0.003	-0.003	0.000	0.000	0.000
193	B	193	VAL	0	-0.028	-0.009	25.219	0.004	0.004	0.000	0.000	0.000
194	B	194	ILE	0	-0.006	0.005	21.566	0.004	0.004	0.000	0.000	0.000
195	B	195	TYR	0	-0.035	-0.040	22.888	0.008	0.008	0.000	0.000	0.000
196	B	196	GLU	-1	-0.871	-0.926	27.321	-0.002	-0.002	0.000	0.000	0.000
197	B	197	MET	0	-0.003	0.018	26.996	0.000	0.000	0.000	0.000	0.000
198	B	198	TYR	0	-0.038	-0.069	26.326	0.001	0.001	0.000	0.000	0.000
199	B	199	THR	0	-0.034	-0.012	30.628	0.003	0.003	0.000	0.000	0.000
200	B	200	GLN	0	-0.065	-0.033	33.473	0.001	0.001	0.000	0.000	0.000
201	B	201	MET	0	-0.035	0.011	32.920	-0.001	-0.001	0.000	0.000	0.000
202	B	202	ASN	0	-0.070	-0.030	35.256	0.002	0.002	0.000	0.000	0.000
203	B	203	ALA	0	0.024	0.013	31.571	0.002	0.002	0.000	0.000	0.000
204	B	204	GLU	-1	-0.802	-0.882	29.216	0.037	0.037	0.000	0.000	0.000
205	B	205	LEU	0	-0.010	-0.007	31.053	0.000	0.000	0.000	0.000	0.000
206	B	206	ASN	0	0.005	-0.020	31.165	0.004	0.004	0.000	0.000	0.000
207	B	207	TYR	0	-0.041	-0.007	28.962	0.000	0.000	0.000	0.000	0.000
208	B	208	LYS	1	0.932	0.959	30.717	-0.049	-0.049	0.000	0.000	0.000
209	B	209	VAL	-1	-0.852	-0.915	26.325	0.078	0.078	0.000	0.000	0.000
210	B	301	SO4	-2	-1.940	-1.969	45.549	-0.026	-0.026	0.000	0.000	0.000
211	A	318	HOH	0	-0.034	-0.019	20.686	-0.002	-0.002	0.000	0.000	0.000
212	B	445	HOH	0	-0.019	-0.008	25.590	-0.001	-0.001	0.000	0.000	0.000
213	B	540	HOH	0	-0.060	-0.031	44.481	0.000	0.000	0.000	0.000	0.000
214	B	593	HOH	0	0.022	0.007	27.316	0.003	0.003	0.000	0.000	0.000

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