FMO DATABASE

FMODB ID: P9MK2

Calculation Name: 3L4E-A-Xray33

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3L4E

Chain ID: A

ChEMBL ID:

UniProt ID: P58495

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	319
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2897982.264883
FMO2-HF: Nuclear repulsion	2809467.993876
FMO2-HF: Total energy	-88514.271007
FMO2-MP2: Total energy	-88772.605378

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-3.132	1.041	2.398	-2.929	-3.643	-0.017

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.020

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	2	LYS	1	0.913	0.945	3.818	2.058	3.259	-0.002	-0.630	-0.570	0.002
4	A	3	ASN	0	-0.002	0.011	6.055	-0.255	-0.255	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.010	-0.002	8.671	0.127	0.127	0.000	0.000	0.000	0.000
6	A	5	PHE	0	-0.003	0.015	11.991	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.013	-0.002	13.920	0.030	0.030	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.015	-0.004	17.390	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.044	0.015	21.168	0.007	0.007	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.051	-0.014	24.211	0.009	0.009	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.066	0.040	21.340	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.893	0.963	24.726	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.786	-0.899	27.680	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.033	-0.019	23.241	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	14	VAL	0	0.041	0.031	24.775	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.021	0.001	25.297	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.017	0.011	22.812	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	PHE	0	0.021	0.009	17.952	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.008	-0.009	21.225	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.903	-0.932	22.397	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.044	-0.018	13.509	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.757	-0.841	15.815	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	22	SER	0	0.043	0.002	18.951	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.077	-0.041	20.181	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.078	0.041	20.110	0.010	0.010	0.000	0.000	0.000	0.000
26	A	25	GLN	0	0.023	0.020	22.450	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	GLY	0	-0.007	0.003	24.378	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	LYS	1	0.888	0.961	16.589	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.017	0.013	19.607	0.001	0.001	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.018	-0.023	18.759	0.013	0.013	0.000	0.000	0.000	0.000
31	A	30	THR	0	0.026	0.009	17.332	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	31	PHE	0	-0.029	-0.015	19.275	0.007	0.007	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.040	0.007	17.932	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.060	0.029	21.972	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.033	0.011	23.067	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.000	0.011	23.117	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.009	-0.008	25.089	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.045	-0.020	28.041	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.022	0.006	28.931	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.829	-0.908	29.423	0.021	0.021	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.797	-0.881	32.372	0.019	0.019	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.034	-0.013	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.053	0.026	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	PHE	0	-0.009	0.001	31.931	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	TYR	0	-0.037	-0.028	27.265	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.037	0.033	27.712	0.001	0.001	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.858	-0.950	28.600	0.043	0.043	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.061	-0.012	30.453	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.038	0.016	26.498	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.896	0.938	26.714	-0.057	-0.057	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.963	0.978	27.859	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.002	0.016	27.442	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.006	0.012	22.280	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.781	-0.879	25.908	0.045	0.045	0.000	0.000	0.000	0.000
55	A	54	SER	0	-0.087	-0.039	28.520	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.021	-0.016	24.346	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.017	0.020	26.481	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.043	-0.002	21.143	0.004	0.004	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.001	0.001	23.840	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.017	-0.018	23.347	0.012	0.012	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.862	-0.917	22.624	0.113	0.113	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.818	-0.874	23.062	0.077	0.077	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.014	-0.002	19.636	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.828	-0.904	23.206	0.084	0.084	0.000	0.000	0.000	0.000
65	A	64	ILE	0	-0.003	-0.016	19.589	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.012	-0.006	23.153	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.058	-0.029	26.332	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.742	-0.849	24.977	0.108	0.108	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.019	-0.004	25.301	0.008	0.008	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.107	0.032	19.502	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	GLY	0	-0.027	0.003	20.911	0.020	0.020	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.853	-0.916	21.675	0.135	0.135	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.003	0.000	18.203	0.012	0.012	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.044	-0.039	16.223	0.032	0.032	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.038	-0.034	16.841	0.027	0.027	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.810	0.898	18.348	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.006	0.001	14.284	0.004	0.004	0.000	0.000	0.000	0.000
78	A	77	ARG	1	0.873	0.940	11.689	-0.411	-0.411	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.790	0.896	14.732	-0.134	-0.134	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.032	-0.020	17.232	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.774	-0.875	15.001	0.179	0.179	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.037	-0.023	13.897	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	ILE	0	0.018	0.014	12.194	0.005	0.005	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.002	0.011	15.961	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	84	VAL	0	-0.020	0.006	16.907	0.004	0.004	0.000	0.000	0.000	0.000
86	A	85	THR	0	0.019	0.003	19.542	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	86	GLY	0	-0.037	-0.011	22.558	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.012	-0.014	24.468	0.006	0.006	0.000	0.000	0.000	0.000
89	A	88	ASN	0	0.031	0.000	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.042	-0.065	20.841	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.025	-0.004	22.398	0.008	0.008	0.000	0.000	0.000	0.000
92	A	91	PHE	0	0.007	0.004	24.165	0.007	0.007	0.000	0.000	0.000	0.000
93	A	92	LEU	0	0.030	0.016	19.184	0.008	0.008	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.010	-0.003	17.427	0.016	0.016	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.024	-0.013	20.387	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.756	-0.883	22.868	0.085	0.085	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.011	-0.010	16.295	0.013	0.013	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.825	0.913	17.792	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.785	0.908	19.596	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	99	THR	0	-0.046	-0.024	20.380	0.006	0.006	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.026	0.019	17.644	0.007	0.007	0.000	0.000	0.000	0.000
102	A	101	ALA	0	0.019	0.001	15.956	0.041	0.041	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.818	-0.892	14.077	0.252	0.252	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.918	0.958	10.265	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.025	0.010	10.632	0.153	0.153	0.000	0.000	0.000	0.000
106	A	105	ILE	0	0.038	0.028	10.984	0.090	0.090	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.025	-0.011	7.421	0.138	0.138	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.855	-0.906	6.502	1.467	1.467	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.807	-0.908	6.434	0.954	0.954	0.000	0.000	0.000	0.000
110	A	109	ILE	0	-0.050	-0.011	5.616	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.006	0.011	2.753	-0.960	0.048	0.758	-0.648	-1.119	0.006
112	A	111	ALA	0	0.004	0.000	2.433	-4.203	-2.701	1.629	-1.409	-1.722	-0.024
113	A	112	GLY	0	-0.021	-0.029	5.040	-0.487	-0.453	-0.001	-0.003	-0.030	0.000
114	A	113	LYS	1	0.789	0.933	6.760	-0.576	-0.576	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.021	-0.003	9.672	0.042	0.042	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.031	-0.026	11.387	0.032	0.032	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.020	-0.013	13.043	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.040	0.014	16.411	0.020	0.020	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.714	-0.851	17.412	0.005	0.005	0.000	0.000	0.000	0.000
120	A	119	SER	0	-0.033	-0.034	21.088	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.025	0.050	20.716	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	GLY	0	0.042	0.007	18.440	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.009	-0.001	16.525	0.013	0.013	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.005	0.013	16.547	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.009	0.003	15.416	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	125	THR	0	0.001	-0.023	12.105	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.036	-0.003	12.445	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.072	0.034	14.230	0.029	0.029	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.024	0.016	15.202	0.022	0.022	0.000	0.000	0.000	0.000
130	A	129	ILE	0	0.054	0.038	18.635	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	130	ALA	0	0.004	0.006	20.976	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	TYR	0	-0.041	-0.048	19.717	0.002	0.002	0.000	0.000	0.000	0.000
133	A	132	ILE	0	0.012	0.012	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.025	-0.004	25.481	0.007	0.007	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.069	-0.024	28.308	0.002	0.002	0.000	0.000	0.000	0.000
136	A	135	MET	0	-0.121	-0.040	27.312	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.700	-0.825	25.872	0.018	0.018	0.000	0.000	0.000	0.000
138	A	137	SER	0	0.019	-0.005	29.027	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	138	THR	0	0.052	0.024	28.041	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	LYS	1	0.896	0.953	30.090	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.859	0.945	30.318	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.009	0.018	26.923	0.006	0.006	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.013	-0.011	28.933	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.021	0.013	27.884	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.010	0.019	21.880	0.001	0.001	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.010	0.004	25.340	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.023	0.033	20.612	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	147	TYR	0	0.008	-0.006	21.666	0.006	0.006	0.000	0.000	0.000	0.000
149	A	148	ASP	-1	-0.831	-0.892	16.837	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.007	-0.010	15.792	0.020	0.020	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.030	-0.017	10.799	0.005	0.005	0.000	0.000	0.000	0.000
152	A	151	ASN	0	-0.014	-0.001	10.236	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.002	0.015	6.437	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.062	-0.025	8.190	-0.211	-0.211	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.859	-0.933	10.921	-0.300	-0.300	0.000	0.000	0.000	0.000
156	A	155	PHE	0	-0.025	-0.010	13.516	0.034	0.034	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.003	-0.049	15.712	0.012	0.012	0.000	0.000	0.000	0.000
158	A	157	THR	0	0.017	0.004	16.792	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.024	0.003	19.414	0.013	0.013	0.000	0.000	0.000	0.000
160	A	159	PRO	0	0.044	0.030	22.413	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	160	HIS	1	0.834	0.894	24.425	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	TYR	0	0.062	0.030	26.552	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	ASN	0	-0.018	-0.015	28.415	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ASN	0	0.030	0.027	29.908	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	THR	0	-0.031	0.003	32.678	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.008	-0.008	33.926	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	PHE	0	0.091	0.019	30.989	0.001	0.001	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.939	0.999	32.303	0.016	0.016	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.863	-0.933	33.906	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.029	0.008	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.030	-0.013	28.216	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	GLN	0	-0.008	-0.002	29.830	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.943	0.964	32.155	0.013	0.013	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.004	0.024	26.167	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.032	0.018	27.158	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.040	-0.011	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.940	-0.955	29.599	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	177	TYR	0	0.058	-0.030	25.112	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	ALA	0	0.226	0.159	25.688	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.000	0.037	27.096	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.742	0.877	24.584	0.034	0.034	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.167	-0.248	22.557	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.015	-0.026	17.264	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.027	0.008	19.460	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	184	TYR	0	-0.019	-0.011	17.960	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	185	PRO	0	-0.024	-0.027	20.924	0.008	0.008	0.000	0.000	0.000	0.000
187	A	186	ILE	0	0.009	0.012	20.388	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	187	SER	0	-0.017	-0.050	24.101	0.006	0.006	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.043	0.006	25.982	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	HIS	1	0.821	0.891	27.356	0.022	0.022	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.790	-0.875	23.784	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.003	0.010	20.329	0.009	0.009	0.000	0.000	0.000	0.000
193	A	192	ILE	0	-0.011	-0.005	15.968	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	193	PHE	0	-0.021	-0.008	16.062	0.014	0.014	0.000	0.000	0.000	0.000
195	A	194	ILE	0	0.003	-0.004	9.777	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.878	0.913	10.444	0.169	0.169	0.000	0.000	0.000	0.000
197	A	196	GLY	0	0.031	0.015	7.053	-0.058	-0.058	0.000	0.000	0.000	0.000
198	A	197	LYS	1	0.915	0.936	8.125	0.723	0.723	0.000	0.000	0.000	0.000
199	A	198	GLU	-1	-0.881	-0.893	10.339	-0.215	-0.215	0.000	0.000	0.000	0.000
200	A	199	VAL	0	0.022	0.011	12.527	0.003	0.003	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.009	-0.008	14.815	0.024	0.024	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.030	0.023	18.302	0.003	0.003	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.893	0.971	20.919	0.097	0.097	0.000	0.000	0.000	0.000
204	A	203	ARG	1	0.944	0.955	23.436	0.042	0.042	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.024	0.004	26.736	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	SER	-1	-0.921	-0.968	29.026	-0.028	-0.028	0.000	0.000	0.000	0.000
207	A	206	SO4	-2	-1.647	-1.760	30.168	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	207	SO4	-2	-1.671	-1.812	30.730	0.035	0.035	0.000	0.000	0.000	0.000
209	A	208	HOH	0	-0.012	-0.007	22.535	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	HOH	0	-0.019	-0.038	24.969	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	HOH	0	-0.032	-0.025	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	HOH	0	-0.002	-0.014	6.895	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	212	HOH	0	0.005	-0.003	24.346	0.003	0.003	0.000	0.000	0.000	0.000
214	A	213	HOH	0	-0.006	0.009	34.712	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	HOH	0	-0.004	0.003	14.972	0.006	0.006	0.000	0.000	0.000	0.000
216	A	215	HOH	0	-0.021	-0.012	31.739	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	216	HOH	0	-0.017	-0.016	29.639	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	HOH	0	-0.046	-0.029	31.014	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	HOH	0	-0.001	-0.009	25.115	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	HOH	0	0.016	0.000	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	HOH	0	0.006	0.009	4.768	-0.023	-0.005	-0.001	-0.001	-0.016	0.000
222	A	222	HOH	0	-0.012	-0.013	27.626	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	HOH	0	-0.056	-0.035	15.919	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	HOH	0	-0.005	-0.013	23.401	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	HOH	0	-0.004	0.011	16.674	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	229	HOH	0	-0.001	-0.032	17.519	0.007	0.007	0.000	0.000	0.000	0.000
227	A	230	HOH	0	-0.021	-0.018	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	HOH	0	0.012	0.016	12.577	0.019	0.019	0.000	0.000	0.000	0.000
229	A	232	HOH	0	-0.055	-0.045	32.000	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	HOH	0	-0.022	-0.017	22.950	0.002	0.002	0.000	0.000	0.000	0.000
231	A	234	HOH	0	0.009	0.008	30.223	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	HOH	0	-0.051	-0.050	18.957	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	HOH	0	-0.072	-0.056	40.438	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	237	HOH	0	-0.056	-0.047	28.314	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	HOH	0	-0.020	-0.016	32.304	0.000	0.000	0.000	0.000	0.000	0.000
236	A	242	HOH	0	-0.060	-0.035	28.073	0.000	0.000	0.000	0.000	0.000	0.000
237	A	243	HOH	0	-0.010	-0.002	30.267	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	HOH	0	-0.057	-0.036	25.570	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	247	HOH	0	-0.041	-0.031	26.400	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	248	HOH	0	0.010	0.006	29.803	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	250	HOH	0	-0.025	-0.016	32.449	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	HOH	0	-0.032	-0.021	18.211	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	254	HOH	0	-0.046	-0.044	15.121	0.007	0.007	0.000	0.000	0.000	0.000
244	A	255	HOH	0	-0.031	-0.022	28.561	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	HOH	0	0.010	0.009	28.281	0.003	0.003	0.000	0.000	0.000	0.000
246	A	257	HOH	0	0.012	-0.005	30.993	0.001	0.001	0.000	0.000	0.000	0.000
247	A	258	HOH	0	-0.020	-0.030	29.012	0.000	0.000	0.000	0.000	0.000	0.000
248	A	259	HOH	0	-0.007	-0.005	9.610	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	260	HOH	0	0.022	0.016	22.273	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	HOH	0	0.029	0.020	6.554	-0.117	-0.117	0.000	0.000	0.000	0.000
251	A	262	HOH	0	-0.004	-0.001	15.210	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	263	HOH	0	-0.041	-0.022	18.145	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	HOH	0	-0.064	-0.043	22.270	0.000	0.000	0.000	0.000	0.000	0.000
254	A	267	HOH	0	-0.038	-0.021	25.333	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	268	HOH	0	-0.045	-0.040	3.370	-1.479	-1.069	0.015	-0.238	-0.186	-0.001
256	A	269	HOH	0	-0.025	-0.012	31.898	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	HOH	0	-0.033	-0.022	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	272	HOH	0	-0.036	-0.024	23.461	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	274	HOH	0	-0.034	-0.021	31.242	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	275	HOH	0	-0.033	-0.016	9.505	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	277	HOH	0	0.013	0.020	15.065	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	278	HOH	0	-0.017	-0.018	33.068	0.000	0.000	0.000	0.000	0.000	0.000
263	A	279	HOH	0	-0.045	-0.023	30.890	0.000	0.000	0.000	0.000	0.000	0.000
264	A	281	HOH	0	0.004	-0.001	29.634	0.000	0.000	0.000	0.000	0.000	0.000
265	A	282	HOH	0	-0.031	-0.021	5.388	0.105	0.105	0.000	0.000	0.000	0.000
266	A	283	HOH	0	-0.025	-0.029	33.516	0.001	0.001	0.000	0.000	0.000	0.000
267	A	285	HOH	0	-0.007	-0.013	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	289	HOH	0	-0.033	-0.014	22.124	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	293	HOH	0	0.027	0.016	27.844	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	HOH	0	-0.055	-0.032	29.679	0.000	0.000	0.000	0.000	0.000	0.000
271	A	298	HOH	0	-0.035	-0.033	11.043	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	299	HOH	0	-0.014	-0.012	8.684	0.009	0.009	0.000	0.000	0.000	0.000
273	A	301	HOH	0	0.025	0.036	22.382	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	303	HOH	0	0.007	0.016	29.478	0.001	0.001	0.000	0.000	0.000	0.000
275	A	305	HOH	0	-0.047	-0.029	32.543	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	HOH	0	-0.046	-0.038	13.984	0.002	0.002	0.000	0.000	0.000	0.000
277	A	310	HOH	0	-0.008	0.002	12.516	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	312	HOH	0	-0.040	-0.023	32.230	0.001	0.001	0.000	0.000	0.000	0.000
279	A	314	HOH	0	-0.058	-0.035	39.223	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	315	HOH	0	0.013	-0.007	18.733	0.003	0.003	0.000	0.000	0.000	0.000
281	A	316	HOH	0	-0.060	-0.040	32.305	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	319	HOH	0	-0.034	-0.026	18.869	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	320	HOH	0	-0.017	-0.022	13.691	0.017	0.017	0.000	0.000	0.000	0.000
284	A	322	HOH	0	-0.025	-0.018	33.348	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	323	HOH	0	0.026	0.020	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	327	HOH	0	0.032	0.019	24.885	0.002	0.002	0.000	0.000	0.000	0.000
287	A	328	HOH	0	0.013	0.006	33.916	0.000	0.000	0.000	0.000	0.000	0.000
288	A	329	HOH	0	-0.002	0.011	36.409	0.000	0.000	0.000	0.000	0.000	0.000
289	A	331	HOH	0	-0.006	0.002	21.825	0.001	0.001	0.000	0.000	0.000	0.000
290	A	332	HOH	0	0.005	0.003	25.108	0.000	0.000	0.000	0.000	0.000	0.000
291	A	333	HOH	0	-0.004	-0.016	28.123	0.001	0.001	0.000	0.000	0.000	0.000
292	A	335	HOH	0	-0.049	-0.035	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	336	HOH	0	-0.024	-0.019	30.602	0.001	0.001	0.000	0.000	0.000	0.000
294	A	337	HOH	0	-0.049	-0.033	26.667	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	343	HOH	0	-0.047	-0.027	35.865	0.000	0.000	0.000	0.000	0.000	0.000
296	A	346	HOH	0	-0.032	-0.016	7.191	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	348	HOH	0	-0.043	-0.043	14.713	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	349	HOH	0	-0.059	-0.044	17.085	0.005	0.005	0.000	0.000	0.000	0.000
299	A	350	HOH	0	0.033	0.019	16.989	0.007	0.007	0.000	0.000	0.000	0.000
300	A	351	HOH	0	-0.004	-0.009	28.094	0.003	0.003	0.000	0.000	0.000	0.000
301	A	352	HOH	0	-0.051	-0.028	32.256	0.001	0.001	0.000	0.000	0.000	0.000
302	A	355	HOH	0	0.019	0.022	11.189	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	356	HOH	0	0.016	0.001	31.186	0.000	0.000	0.000	0.000	0.000	0.000
304	A	357	HOH	0	-0.052	-0.033	25.209	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	359	HOH	0	-0.067	-0.041	32.878	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	363	HOH	0	0.070	0.076	19.099	0.002	0.002	0.000	0.000	0.000	0.000
307	A	365	HOH	0	0.008	0.002	8.864	-0.061	-0.061	0.000	0.000	0.000	0.000
308	A	368	HOH	0	-0.031	-0.037	29.011	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	369	HOH	0	0.002	0.019	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	371	HOH	0	-0.023	0.001	20.227	0.003	0.003	0.000	0.000	0.000	0.000
311	A	374	HOH	0	0.003	0.004	31.828	0.001	0.001	0.000	0.000	0.000	0.000
312	A	379	HOH	0	-0.057	-0.038	12.287	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	381	HOH	0	-0.021	0.055	22.179	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	382	HOH	0	-0.048	-0.054	26.449	0.001	0.001	0.000	0.000	0.000	0.000
315	A	384	HOH	0	-0.050	-0.029	15.653	0.012	0.012	0.000	0.000	0.000	0.000
316	A	387	HOH	0	-0.049	-0.037	12.838	0.009	0.009	0.000	0.000	0.000	0.000
317	A	389	HOH	0	-0.038	-0.018	18.008	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	391	HOH	0	-0.041	-0.024	40.563	0.001	0.001	0.000	0.000	0.000	0.000
319	A	392	HOH	0	-0.006	0.088	24.235	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)