FMO DATABASE

FMODB ID: PZNRN

Calculation Name: 3U62-A-Xray26

Preferred Name:

Target Type:

Ligand Name: sulfate ion

ligand 3-letter code: SO4

PDB ID: 3U62

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYI1

Base Structure: X-ray

Registration Date: 2018-07-26

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	365
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4045503.403287
FMO2-HF: Nuclear repulsion	3933292.966471
FMO2-HF: Total energy	-112210.436816
FMO2-MP2: Total energy	-112530.27736

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:1:MET)

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

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.
-56.979	-45.486	26.189	-14.176	-23.504	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.015

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	3	PHE	0	0.030	0.018	2.408	-2.195	0.890	2.245	-1.543	-3.787	-0.010
4	A	4	CYS	0	-0.017	0.009	5.926	0.111	0.111	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.033	0.033	9.727	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.019	0.006	12.894	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.041	-0.007	15.329	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.086	-0.017	19.059	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	-0.021	22.526	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.022	-0.030	17.023	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.920	0.949	18.982	0.198	0.198	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.072	-0.037	20.699	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.007	0.003	17.047	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.012	0.000	18.331	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.018	-0.011	13.514	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.033	-0.006	12.549	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.939	0.966	13.024	0.144	0.144	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.072	0.051	14.955	0.036	0.036	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.024	-0.001	8.966	0.065	0.065	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.017	-0.012	9.637	0.070	0.070	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.911	-0.951	11.279	0.122	0.122	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.009	-0.019	7.874	0.068	0.068	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.007	-0.025	6.123	0.306	0.306	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.955	0.991	9.508	0.105	0.105	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.853	0.925	11.883	-0.192	-0.192	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.024	0.012	10.116	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.044	0.003	11.695	0.062	0.062	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.047	-0.007	6.577	0.422	0.422	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.007	-0.018	4.864	-0.373	-0.373	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.794	0.888	1.963	-27.013	-28.805	13.081	-4.648	-6.642	0.040
31	A	31	SER	0	0.059	0.036	3.909	-0.953	-0.492	0.007	-0.122	-0.346	0.000
32	A	32	TYR	0	-0.026	-0.042	6.150	-0.759	-0.759	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.045	0.025	8.846	0.199	0.199	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.062	-0.032	11.448	0.117	0.117	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.740	-0.825	13.118	-0.838	-0.838	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.762	-0.888	15.843	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.014	0.009	16.195	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.047	0.035	20.535	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.019	-0.007	23.643	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.902	-0.961	25.119	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.022	-0.016	23.369	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.000	0.002	17.924	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.810	-0.880	20.357	-0.190	-0.190	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.038	-0.021	21.405	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.820	-0.899	18.611	-0.408	-0.408	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.035	-0.003	14.825	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.868	0.918	15.081	0.170	0.170	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.888	0.955	14.197	0.661	0.661	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.035	-0.011	11.239	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.059	-0.046	10.410	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.980	-0.974	10.595	-0.433	-0.433	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.915	-0.947	9.036	-1.116	-1.116	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.088	-0.068	6.110	-0.813	-0.813	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.816	-0.889	2.417	-11.981	-7.030	4.103	-4.351	-4.703	-0.046
55	A	55	GLY	0	0.026	-0.009	4.530	1.268	1.413	-0.001	-0.014	-0.129	0.000
56	A	56	PHE	0	-0.035	-0.014	6.224	-0.583	-0.583	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.032	0.026	8.956	0.118	0.118	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.000	0.009	12.235	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.067	0.048	15.565	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.008	0.031	18.812	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.005	-0.009	21.660	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.008	-0.023	18.708	0.030	0.030	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.836	0.909	18.722	0.123	0.123	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.896	-0.942	20.049	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.921	0.960	21.286	0.163	0.163	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.011	-0.001	15.302	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.034	0.005	17.977	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.927	0.980	19.921	0.109	0.109	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.096	-0.077	17.261	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.009	0.012	13.734	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.889	-0.944	15.667	0.164	0.164	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.045	-0.006	16.234	0.032	0.032	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.026	0.010	16.336	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.927	-0.974	18.248	0.049	0.049	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.760	-0.869	18.900	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.017	0.009	18.226	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.041	-0.039	20.370	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.904	0.966	23.310	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.003	0.009	21.555	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.812	0.915	24.204	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.042	0.010	21.666	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.041	0.000	15.424	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.056	0.039	16.084	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.046	0.005	10.254	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.048	0.030	9.987	0.067	0.067	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.038	-0.031	3.037	-1.617	-1.059	1.792	-0.545	-1.804	0.001
87	A	87	ARG	1	0.853	0.907	2.678	-5.569	-5.131	2.633	-0.859	-2.212	-0.001
88	A	88	GLY	0	0.031	0.020	8.451	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.826	0.935	11.113	-0.338	-0.338	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.023	0.001	12.057	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.002	-0.018	10.464	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.003	-0.033	14.871	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.029	-0.005	12.851	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.807	-0.902	16.255	-0.091	-0.091	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.030	-0.035	19.278	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.002	0.011	16.986	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.040	0.010	19.198	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.012	-0.009	20.151	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.039	0.023	22.846	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.861	0.922	18.938	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.050	-0.007	22.948	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.003	-0.007	24.777	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.850	-0.901	23.494	0.048	0.048	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.057	-0.027	27.694	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.070	-0.028	30.903	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.976	-0.972	32.469	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.038	0.006	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.890	0.938	34.899	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.722	-0.825	37.615	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.024	-0.024	39.762	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.007	0.002	33.905	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.017	0.015	37.326	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.006	-0.006	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.019	0.006	33.914	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.021	0.018	31.897	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.028	-0.037	31.645	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.059	0.044	27.963	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.054	0.010	23.994	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.003	0.002	24.190	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.011	0.012	25.179	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.779	0.868	25.378	0.064	0.064	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.007	0.008	22.610	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.005	-0.001	24.413	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.006	-0.008	26.985	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.005	-0.007	23.141	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.025	0.005	24.642	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.014	-0.013	26.235	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.029	-0.010	29.763	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.001	0.017	25.133	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.056	-0.009	27.885	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.000	0.021	30.216	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.007	0.008	32.947	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.941	0.971	34.740	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.908	-0.951	37.498	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.012	0.005	32.966	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	TRP	0	-0.083	-0.057	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.040	0.018	34.187	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.027	-0.003	36.683	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.001	-0.016	34.939	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.870	0.911	31.649	0.074	0.074	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.015	-0.006	34.181	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.025	-0.010	36.562	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.958	-0.989	31.600	-0.066	-0.066	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.933	0.963	28.132	0.090	0.090	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.020	0.014	33.127	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.927	0.966	36.019	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.040	0.053	30.559	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.024	-0.003	31.389	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.815	-0.902	32.018	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.014	27.218	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.007	0.007	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.008	0.015	34.319	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.903	0.958	37.356	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.003	-0.004	37.318	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.058	-0.027	40.106	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.015	-0.012	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.001	-0.027	38.082	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.854	-0.910	41.454	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.073	0.089	44.382	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.018	-0.004	39.348	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.743	-0.854	42.954	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.924	-0.944	45.587	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.025	-0.014	41.995	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.010	-0.002	40.491	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.843	0.942	43.042	0.015	0.015	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.865	0.946	45.769	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.033	0.028	40.620	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.944	0.969	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.010	-0.005	35.514	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.015	0.020	36.159	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.030	0.015	29.087	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.015	0.012	31.379	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.013	-0.043	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.031	-0.007	28.166	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.059	-0.024	27.671	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.045	-0.015	29.597	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.019	0.012	33.081	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.053	-0.022	25.173	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.898	0.947	30.463	0.111	0.111	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.007	0.004	33.222	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.797	-0.888	34.190	-0.078	-0.078	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.942	-0.981	36.887	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.014	-0.002	35.499	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.016	0.010	39.541	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.010	0.002	40.552	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.037	0.006	43.757	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.850	-0.962	45.370	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.903	-0.945	46.738	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.004	-0.012	45.177	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.034	0.019	40.258	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.886	0.958	43.051	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.029	-0.011	45.063	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.001	0.034	39.289	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.064	-0.028	39.463	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.007	-0.002	32.311	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.005	0.017	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.018	-0.014	25.588	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.743	-0.857	30.352	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.062	0.026	25.312	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	0.005	25.231	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.063	0.031	21.732	0.010	0.010	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.023	-0.002	25.495	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.830	-0.926	28.611	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.018	-0.002	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.004	-0.008	34.074	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.041	0.033	34.403	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.036	0.027	32.231	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.018	-0.015	35.669	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.909	0.955	38.323	0.032	0.032	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.059	0.021	37.758	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.863	0.927	32.859	0.031	0.031	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.883	0.949	40.065	0.031	0.031	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.046	-0.010	43.031	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.008	0.022	42.664	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.041	-0.010	38.432	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.887	0.943	38.514	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.013	-0.001	34.027	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.008	0.005	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.027	0.003	28.183	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.898	0.970	28.268	0.040	0.040	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.057	0.033	25.205	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.007	0.003	22.891	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.015	0.010	21.791	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.021	0.000	21.252	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.025	0.002	16.204	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.010	-0.005	17.198	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.004	-0.016	16.606	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	GLN	0	0.040	0.037	15.201	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.011	0.022	12.954	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.064	-0.016	11.629	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.829	-0.929	11.551	0.062	0.062	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.006	0.004	9.741	0.034	0.034	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.000	0.005	7.081	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.865	0.928	6.683	-0.213	-0.213	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.016	0.025	7.836	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	TRP	0	-0.040	-0.024	3.480	-0.136	0.236	0.007	-0.050	-0.329	0.000
237	A	237	GLY	0	-0.028	-0.002	2.602	-4.942	-3.329	0.570	-0.934	-1.250	-0.015
238	A	238	ILE	0	-0.070	-0.042	2.621	-0.320	0.370	0.868	-0.257	-1.300	-0.002
239	A	239	TYR	0	0.043	0.027	5.384	0.205	0.215	-0.001	0.000	-0.008	0.000
240	A	240	ASP	-1	-0.811	-0.882	9.028	0.439	0.439	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.935	-0.990	11.874	0.111	0.111	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.882	-0.935	15.090	0.182	0.182	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.029	0.017	13.139	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.025	-0.016	12.543	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.914	0.954	14.650	-0.135	-0.135	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.883	-0.913	18.003	0.126	0.126	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.010	14.920	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.060	0.009	12.212	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.008	0.008	17.357	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-1.012	-1.009	19.949	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.032	-0.005	19.522	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.087	-0.051	21.991	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LYS	0	-0.048	0.002	24.657	-0.026	-0.026	0.000	0.000	0.000	0.000
254	A	500	SO4	-2	-1.724	-1.828	17.591	-0.432	-0.432	0.000	0.000	0.000	0.000
255	A	501	SO4	-2	-1.582	-1.780	22.569	-0.239	-0.239	0.000	0.000	0.000	0.000
256	A	502	SO4	-2	-1.633	-1.755	27.600	-0.197	-0.197	0.000	0.000	0.000	0.000
257	A	503	SO4	-2	-1.601	-1.760	32.078	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	258	HOH	0	-0.008	-0.021	16.249	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	HOH	0	-0.032	-0.023	21.017	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	HOH	0	0.037	0.022	15.224	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	261	HOH	0	0.019	0.004	35.436	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	HOH	0	-0.036	-0.036	11.908	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	HOH	0	-0.040	-0.023	16.186	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	HOH	0	-0.010	-0.009	23.724	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	HOH	0	-0.010	-0.019	17.503	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	HOH	0	-0.049	-0.043	48.764	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	HOH	0	0.004	0.024	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	HOH	0	0.013	0.016	14.205	0.012	0.012	0.000	0.000	0.000	0.000
269	A	270	HOH	0	-0.006	-0.019	28.576	0.000	0.000	0.000	0.000	0.000	0.000
270	A	271	HOH	0	-0.065	-0.043	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	HOH	0	0.020	0.013	36.765	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	HOH	0	-0.038	-0.027	40.282	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	HOH	0	-0.018	-0.013	44.163	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	HOH	0	-0.023	-0.019	41.956	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	HOH	0	0.018	0.004	37.734	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	HOH	0	-0.085	-0.109	47.240	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	HOH	0	0.039	0.026	40.346	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	279	HOH	0	-0.037	-0.022	37.004	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	HOH	0	0.024	0.023	21.835	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	HOH	0	-0.009	-0.012	25.493	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	HOH	0	-0.079	-0.068	19.597	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	283	HOH	0	0.036	0.020	22.411	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	284	HOH	0	0.024	0.015	20.982	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	HOH	0	-0.009	0.012	15.595	0.007	0.007	0.000	0.000	0.000	0.000
285	A	286	HOH	0	0.014	0.004	29.318	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	HOH	0	0.011	0.001	42.129	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	HOH	0	-0.012	-0.008	8.291	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	HOH	0	-0.032	-0.028	6.723	0.027	0.027	0.000	0.000	0.000	0.000
289	A	290	HOH	0	0.004	-0.004	26.081	0.005	0.005	0.000	0.000	0.000	0.000
290	A	291	HOH	0	0.010	0.004	30.107	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	292	HOH	0	-0.053	-0.041	19.571	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	HOH	0	-0.058	-0.043	32.957	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	HOH	0	-0.048	-0.036	29.646	0.000	0.000	0.000	0.000	0.000	0.000
294	A	295	HOH	0	0.039	0.024	47.649	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	HOH	0	-0.028	-0.021	33.314	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	HOH	0	0.045	0.028	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	298	HOH	0	-0.033	-0.035	26.390	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	299	HOH	0	-0.039	-0.020	2.308	0.701	1.374	0.876	-0.691	-0.858	-0.007
299	A	300	HOH	0	0.037	0.023	18.972	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	301	HOH	0	0.022	0.014	8.824	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	302	HOH	0	0.030	0.020	42.067	0.000	0.000	0.000	0.000	0.000	0.000
302	A	303	HOH	0	-0.062	-0.040	36.640	0.000	0.000	0.000	0.000	0.000	0.000
303	A	305	HOH	0	0.005	-0.004	8.077	-0.042	-0.042	0.000	0.000	0.000	0.000
304	A	306	HOH	0	0.022	0.016	25.720	0.005	0.005	0.000	0.000	0.000	0.000
305	A	307	HOH	0	-0.021	-0.022	29.464	0.002	0.002	0.000	0.000	0.000	0.000
306	A	308	HOH	0	-0.035	-0.026	26.721	0.002	0.002	0.000	0.000	0.000	0.000
307	A	309	HOH	0	0.030	0.028	6.011	0.250	0.250	0.000	0.000	0.000	0.000
308	A	310	HOH	0	0.001	-0.003	27.867	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	311	HOH	0	-0.033	-0.021	17.238	0.017	0.017	0.000	0.000	0.000	0.000
310	A	312	HOH	0	-0.050	-0.026	20.527	0.002	0.002	0.000	0.000	0.000	0.000
311	A	313	HOH	0	0.003	-0.007	24.896	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	HOH	0	-0.035	-0.016	44.139	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	HOH	0	0.032	0.022	13.368	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	318	HOH	0	0.003	0.002	28.707	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	319	HOH	0	-0.013	-0.011	7.649	0.068	0.068	0.000	0.000	0.000	0.000
316	A	320	HOH	0	-0.038	-0.026	40.605	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	HOH	0	-0.062	-0.044	37.408	0.000	0.000	0.000	0.000	0.000	0.000
318	A	322	HOH	0	-0.012	-0.017	14.545	0.008	0.008	0.000	0.000	0.000	0.000
319	A	323	HOH	0	-0.003	-0.024	36.672	0.001	0.001	0.000	0.000	0.000	0.000
320	A	324	HOH	0	-0.055	-0.039	37.217	0.000	0.000	0.000	0.000	0.000	0.000
321	A	325	HOH	0	-0.065	-0.047	31.342	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	326	HOH	0	-0.024	-0.020	48.809	0.001	0.001	0.000	0.000	0.000	0.000
323	A	327	HOH	0	0.025	0.018	22.973	0.004	0.004	0.000	0.000	0.000	0.000
324	A	328	HOH	0	0.037	0.023	9.395	0.080	0.080	0.000	0.000	0.000	0.000
325	A	330	HOH	0	-0.043	-0.032	10.571	0.025	0.025	0.000	0.000	0.000	0.000
326	A	331	HOH	0	-0.046	-0.034	6.965	-0.180	-0.180	0.000	0.000	0.000	0.000
327	A	332	HOH	0	0.013	0.020	3.137	-1.280	-0.991	0.009	-0.162	-0.136	-0.001
328	A	333	HOH	0	-0.051	-0.033	9.156	-0.087	-0.087	0.000	0.000	0.000	0.000
329	A	334	HOH	0	-0.002	-0.007	26.008	0.000	0.000	0.000	0.000	0.000	0.000
330	A	335	HOH	0	-0.040	-0.032	42.270	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	HOH	0	-0.035	-0.023	46.138	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	HOH	0	-0.036	-0.019	24.715	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	340	HOH	0	-0.039	-0.028	15.471	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	342	HOH	0	-0.064	-0.036	19.337	0.007	0.007	0.000	0.000	0.000	0.000
335	A	343	HOH	0	-0.011	-0.010	26.542	0.002	0.002	0.000	0.000	0.000	0.000
336	A	344	HOH	0	-0.042	-0.027	34.038	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	HOH	0	-0.009	-0.008	24.685	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	346	HOH	0	0.014	0.011	9.434	-0.091	-0.091	0.000	0.000	0.000	0.000
339	A	347	HOH	0	-0.069	-0.045	25.308	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	HOH	0	-0.045	-0.035	37.998	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	HOH	0	0.002	-0.002	40.199	0.000	0.000	0.000	0.000	0.000	0.000
342	A	350	HOH	0	-0.014	-0.011	30.749	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	HOH	0	-0.007	-0.012	33.086	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	353	HOH	0	-0.052	-0.038	22.638	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	354	HOH	0	-0.050	-0.035	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	355	HOH	0	-0.043	-0.029	22.764	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	356	HOH	0	-0.040	-0.028	19.450	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	357	HOH	0	0.004	0.012	14.836	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	358	HOH	0	-0.047	-0.033	14.435	0.001	0.001	0.000	0.000	0.000	0.000
350	A	359	HOH	0	-0.059	-0.045	11.884	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	360	HOH	0	-0.044	-0.021	12.916	0.003	0.003	0.000	0.000	0.000	0.000
352	A	361	HOH	0	-0.022	-0.020	15.299	0.017	0.017	0.000	0.000	0.000	0.000
353	A	362	HOH	0	-0.053	-0.039	36.515	0.001	0.001	0.000	0.000	0.000	0.000
354	A	364	HOH	0	-0.004	-0.008	22.935	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	365	HOH	0	-0.054	-0.034	10.777	-0.068	-0.068	0.000	0.000	0.000	0.000
356	A	366	HOH	0	-0.066	-0.043	45.155	0.001	0.001	0.000	0.000	0.000	0.000
357	A	368	HOH	0	0.041	0.020	23.355	0.001	0.001	0.000	0.000	0.000	0.000
358	A	369	HOH	0	0.020	0.017	6.418	0.426	0.426	0.000	0.000	0.000	0.000
359	A	372	HOH	0	0.057	0.033	19.615	0.003	0.003	0.000	0.000	0.000	0.000
360	A	373	HOH	0	-0.035	-0.029	19.169	0.002	0.002	0.000	0.000	0.000	0.000
361	A	374	HOH	0	-0.022	-0.013	36.384	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	375	HOH	0	-0.049	-0.031	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	377	HOH	0	-0.012	-0.001	25.259	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	378	HOH	0	-0.039	-0.032	16.053	0.004	0.004	0.000	0.000	0.000	0.000
365	A	379	HOH	0	-0.016	-0.015	16.171	0.006	0.006	0.000	0.000	0.000	0.000

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