FMO DATABASE

FMODB ID: 14Z4Z

Calculation Name: 3KY7-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3KY7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6GHJ5

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2535140.358037
FMO2-HF: Nuclear repulsion	2441405.502105
FMO2-HF: Total energy	-93734.855931
FMO2-MP2: Total energy	-94004.925984

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.
-20.945	-13.45	26.475	-11.675	-22.296	-0.083

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 : -0.011 / q_NPA : 0.006

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	ILE	0	-0.010	-0.021	2.066	-1.533	-1.398	7.727	-2.497	-5.366	-0.003
4	A	4	ASP	-1	-0.783	-0.880	4.779	-1.458	-1.373	-0.001	-0.026	-0.058	0.000
5	A	5	TYR	0	-0.044	-0.085	7.203	0.179	0.179	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.024	0.035	10.970	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.019	0.007	14.403	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.046	-0.027	16.761	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.039	-0.030	18.614	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.001	0.006	16.174	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.808	-0.913	16.640	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.127	-0.054	17.331	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.011	-0.009	11.328	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.891	-0.924	14.424	-0.314	-0.314	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.059	-0.036	16.405	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.004	-0.006	11.776	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.017	0.022	9.845	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.047	-0.022	11.814	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.006	-0.011	14.562	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.048	0.042	12.618	0.053	0.053	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.067	-0.027	12.102	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.040	-0.007	7.869	0.101	0.101	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.975	0.967	9.281	0.380	0.380	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.877	0.959	10.117	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.060	0.014	6.165	0.029	0.029	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.023	0.005	7.154	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.954	-0.969	8.693	-0.497	-0.497	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.086	-0.039	8.988	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.040	-0.022	7.239	-0.171	-0.171	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.918	0.975	4.235	-1.283	-0.890	-0.001	-0.167	-0.225	0.000
31	A	31	LEU	0	0.044	0.019	1.922	-6.356	-8.234	8.315	-3.378	-3.059	-0.026
32	A	32	GLN	0	-0.042	-0.023	3.494	1.587	2.167	0.010	-0.132	-0.458	-0.001
33	A	33	ILE	0	0.007	0.012	4.629	-0.419	-0.357	-0.001	-0.019	-0.041	0.000
34	A	34	ASN	0	-0.003	-0.005	6.840	0.394	0.394	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	0.010	10.015	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.073	0.032	12.317	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.005	-0.003	14.860	0.081	0.081	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.088	0.027	18.136	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.892	0.936	19.433	0.174	0.174	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.923	-0.954	20.538	-0.293	-0.293	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.097	-0.106	17.263	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.009	0.041	22.749	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.088	25.913	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.022	-0.010	27.557	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.892	0.988	30.693	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.035	0.036	31.260	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.059	0.015	28.302	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.030	-0.023	28.040	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.019	0.004	22.895	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.874	-0.947	25.531	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.861	-0.947	27.887	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.024	-0.024	31.021	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.013	0.033	32.640	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	0.001	33.249	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.049	-0.020	35.465	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.033	-0.012	37.246	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.012	-0.009	35.466	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.070	-0.041	35.494	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.009	0.014	31.678	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.063	0.003	29.637	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.028	-0.023	27.147	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.005	0.007	20.384	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.846	0.912	25.084	0.099	0.099	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.021	0.005	23.375	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.953	-0.981	22.561	-0.121	-0.121	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.013	0.000	22.362	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.033	0.012	17.472	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.010	-0.014	17.967	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.029	-0.015	18.904	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.010	0.007	16.166	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.049	-0.034	13.227	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.945	-0.970	14.669	-0.345	-0.345	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.800	-0.825	16.306	-0.496	-0.496	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.102	-0.038	11.121	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.970	-0.989	11.241	-0.902	-0.902	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.045	-0.020	9.910	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.024	-0.007	10.248	0.098	0.098	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.912	-0.966	11.353	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.061	-0.026	8.722	0.056	0.056	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.054	-0.014	7.057	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.788	0.877	6.838	-0.445	-0.445	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.047	0.041	8.468	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.015	-0.006	7.733	0.088	0.088	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.017	0.023	12.043	-0.083	-0.083	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.087	-0.033	11.780	0.052	0.052	0.000	0.000	0.000	0.000
86	A	86	OCS	-1	-0.815	-0.919	16.086	0.084	0.084	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.031	-0.032	19.332	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.066	-0.037	21.934	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.066	0.051	18.489	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.933	-0.980	16.870	0.391	0.391	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.039	-0.010	16.862	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.030	0.009	8.967	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.007	-0.008	13.608	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.052	0.015	12.735	0.071	0.071	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.021	-0.005	12.430	0.167	0.167	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.958	0.993	10.837	-0.545	-0.545	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.034	0.010	8.567	0.172	0.172	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.048	-0.034	7.781	0.374	0.374	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.949	-0.974	8.865	1.067	1.067	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.063	0.015	5.720	-0.016	0.054	-0.001	-0.008	-0.062	0.000
101	A	101	SER	0	-0.100	-0.037	4.128	0.262	1.087	0.054	-0.243	-0.635	-0.001
102	A	102	LYS	1	0.892	0.931	4.775	-0.648	-0.344	0.010	-0.046	-0.269	0.000
103	A	103	ALA	0	0.008	0.029	4.591	-0.736	-0.422	0.001	-0.076	-0.239	0.000
104	A	104	ASP	-1	-0.866	-0.944	2.543	-3.423	-0.164	2.241	-1.963	-3.537	-0.026
105	A	105	HIS	0	-0.116	-0.079	2.570	-5.400	-3.097	2.701	-2.060	-2.945	-0.027
106	A	106	ILE	0	-0.011	0.013	3.294	0.453	1.115	1.281	-0.236	-1.707	0.001
107	A	107	VAL	0	0.048	0.027	5.599	-0.488	-0.488	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.002	-0.009	6.018	0.212	0.212	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.032	0.008	10.988	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.069	-0.041	13.133	0.047	0.047	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.012	15.697	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.023	-0.015	18.601	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.019	0.015	21.003	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.915	-0.962	24.695	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.004	-0.001	26.276	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.048	0.016	20.285	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.751	-0.861	24.350	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.823	-0.927	23.976	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.774	0.870	23.963	0.051	0.051	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.021	0.019	18.930	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.771	0.847	19.315	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.056	-0.019	19.978	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.086	-0.062	20.142	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.005	0.014	16.214	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.023	14.877	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.008	-0.002	11.682	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.879	-0.923	11.085	0.661	0.661	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.755	-0.822	13.999	0.095	0.095	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.082	-0.048	11.446	0.053	0.053	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.019	0.042	15.514	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.030	-0.035	14.405	0.055	0.055	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.018	-0.021	17.513	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.960	-0.969	21.042	0.125	0.125	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.022	0.004	19.364	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.005	-0.001	23.096	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.019	-0.021	18.708	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.025	-0.018	22.668	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.024	20.449	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.030	0.016	16.676	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.832	-0.939	14.428	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.009	-0.012	13.605	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.011	0.003	13.559	0.024	0.024	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.144	0.075	10.420	0.067	0.067	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.028	0.025	8.990	0.040	0.040	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.058	-0.030	9.610	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.012	-0.010	8.540	0.032	0.032	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.004	0.020	4.409	0.071	0.157	-0.001	-0.006	-0.079	0.000
148	A	148	ASP	-1	-0.950	-0.959	5.346	0.449	0.449	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.038	-0.029	7.646	0.124	0.124	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.015	0.013	2.823	-0.452	0.112	0.144	-0.113	-0.595	0.000
151	A	151	VAL	0	0.053	0.027	3.384	0.023	0.580	0.043	-0.117	-0.483	0.000
152	A	152	ARG	1	0.859	0.954	4.466	-0.406	-0.351	-0.001	-0.007	-0.047	0.000
153	A	153	LEU	0	-0.062	-0.041	6.780	-0.260	-0.260	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.036	0.014	2.158	-0.560	-1.441	3.954	-0.581	-2.491	0.000
155	A	155	PRO	0	-0.115	-0.050	6.466	-0.468	-0.468	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.015	0.005	8.986	-0.118	-0.118	0.000	0.000	0.000	0.000
157	A	170	SER	0	0.024	0.006	23.349	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.856	-0.929	24.971	0.199	0.199	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.000	-0.010	27.635	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.031	-0.010	29.347	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.003	0.001	28.957	0.010	0.010	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.917	-0.957	25.084	0.189	0.189	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.043	-0.017	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.036	-0.012	31.421	0.003	0.003	0.000	0.000	0.000	0.000
165	A	178	GLN	0	0.015	-0.002	27.458	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.028	0.000	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	180	THR	0	0.020	0.011	32.988	0.002	0.002	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.902	0.976	35.279	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.057	0.019	37.072	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.971	0.974	40.503	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.897	-0.947	42.533	0.043	0.043	0.000	0.000	0.000	0.000
172	A	185	PHE	0	0.008	-0.002	39.468	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	186	LYS	1	0.958	0.979	42.798	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.060	0.033	45.345	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.067	-0.029	41.185	0.002	0.002	0.000	0.000	0.000	0.000
176	A	189	THR	0	0.016	0.000	42.877	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.054	-0.018	39.260	0.003	0.003	0.000	0.000	0.000	0.000
178	A	191	PRO	0	-0.011	-0.010	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.839	-0.922	42.533	0.058	0.058	0.000	0.000	0.000	0.000
180	A	193	VAL	0	-0.006	0.003	41.382	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.021	0.006	37.345	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.050	-0.031	40.459	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.053	-0.047	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.014	0.017	42.431	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	198	ASN	0	-0.025	-0.003	43.455	0.005	0.005	0.000	0.000	0.000	0.000
186	A	199	HIS	0	0.088	0.008	38.313	0.005	0.005	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.057	0.058	40.070	0.004	0.004	0.000	0.000	0.000	0.000
188	A	201	ASN	0	0.016	-0.012	41.886	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.042	-0.009	37.432	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.904	-0.952	36.563	0.122	0.122	0.000	0.000	0.000	0.000
191	A	204	ALA	0	-0.003	0.002	37.946	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	TRP	0	0.052	0.017	37.248	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.916	0.951	33.942	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	207	HIS	0	-0.014	-0.008	36.017	0.007	0.007	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.896	-0.958	37.052	0.089	0.089	0.000	0.000	0.000	0.000
196	A	209	GLN	0	-0.035	-0.018	36.775	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	LYS	1	0.816	0.912	29.930	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.019	0.043	34.897	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ILE	0	-0.003	-0.001	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.866	0.935	34.331	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	214	THR	0	0.022	-0.002	32.766	0.003	0.003	0.000	0.000	0.000	0.000
202	A	215	TYR	0	0.017	0.005	34.920	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	216	ASN	0	-0.043	-0.044	38.378	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.897	0.946	33.807	-0.106	-0.106	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.815	0.882	27.356	-0.165	-0.165	0.000	0.000	0.000	0.000
206	A	219	PRO	0	0.097	0.050	33.800	0.006	0.006	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.755	-0.856	31.312	0.156	0.156	0.000	0.000	0.000	0.000
208	A	221	LEU	0	-0.046	-0.045	28.669	0.005	0.005	0.000	0.000	0.000	0.000
209	A	222	ILE	0	-0.024	-0.004	32.752	0.002	0.002	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.936	-0.964	36.147	0.112	0.112	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.838	0.944	30.002	-0.181	-0.181	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.011	0.007	32.811	0.012	0.012	0.000	0.000	0.000	0.000
213	A	226	PRO	0	-0.006	0.003	34.379	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.038	-0.019	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	228	THR	0	0.048	0.036	39.667	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	229	ASN	0	-0.006	-0.031	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	230	ALA	0	0.017	0.013	43.734	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.721	-0.877	39.265	0.118	0.118	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.944	0.967	42.331	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	233	GLN	0	0.033	0.029	44.781	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	234	ILE	0	-0.017	0.000	41.786	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	235	LEU	0	-0.006	-0.009	40.367	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.965	-0.978	44.354	0.069	0.069	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.943	0.956	47.988	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	238	TYR	0	0.032	0.038	43.156	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	239	LYS	1	0.957	0.967	45.521	-0.085	-0.085	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.018	-0.002	48.032	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	GLY	0	-0.027	-0.013	49.987	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.061	-0.023	45.376	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.908	0.977	49.881	-0.053	-0.053	0.000	0.000	0.000	0.000

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