FMO DATABASE

FMODB ID: 8232Y

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	OptAll
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	-2538109.516393
FMO2-HF: Nuclear repulsion	2444372.106907
FMO2-HF: Total energy	-93737.409486
FMO2-MP2: Total energy	-94007.372358

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.
-26.491	-14.65	20.992	-10.755	-22.076	-0.075

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 : -0.008 / q_NPA : 0.016

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	0.003	-0.015	2.296	-2.681	-0.054	3.705	-1.876	-4.455	-0.007
4	A	4	ASP	-1	-0.754	-0.857	4.726	-1.885	-1.841	-0.001	-0.015	-0.029	0.000
5	A	5	TYR	0	-0.029	-0.033	7.939	0.223	0.223	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.025	0.034	11.020	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.013	-0.028	14.398	0.089	0.089	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.035	-0.010	17.015	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.007	-0.002	18.893	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.032	0.020	16.185	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.824	-0.928	16.341	-0.225	-0.225	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.095	-0.043	17.342	0.031	0.031	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.018	-0.005	11.274	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.888	-0.934	13.992	-0.326	-0.326	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.011	0.001	15.618	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.026	0.003	11.188	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.015	0.023	9.245	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.078	-0.039	11.638	-0.111	-0.111	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.006	-0.011	14.293	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.020	-0.008	11.779	0.067	0.067	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.027	-0.031	10.935	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.056	0.039	6.543	0.067	0.067	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.925	0.961	8.703	0.304	0.304	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.865	0.940	10.065	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.040	0.022	5.641	0.065	0.065	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.025	0.003	7.080	-0.173	-0.173	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.871	-0.932	8.729	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.122	-0.067	9.444	0.046	0.046	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.033	-0.016	7.350	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.855	0.931	4.745	-1.190	-1.042	-0.001	-0.032	-0.114	0.000
31	A	31	LEU	0	0.003	0.008	2.227	-4.494	-3.057	5.005	-2.056	-4.386	-0.013
32	A	32	GLN	0	-0.033	-0.007	3.415	1.466	2.084	0.016	-0.117	-0.516	0.000
33	A	33	ILE	0	0.014	0.003	3.766	-0.969	-0.778	0.002	-0.063	-0.130	0.000
34	A	34	ASN	0	-0.003	0.004	6.300	0.463	0.463	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.009	-0.003	9.768	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.054	0.025	12.103	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.028	-0.027	14.832	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.062	0.017	17.784	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.870	0.914	19.180	0.220	0.220	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.908	-0.943	20.738	-0.335	-0.335	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.076	-0.052	17.016	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.041	-0.018	22.567	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.035	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.068	0.048	27.497	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.895	0.934	30.828	0.107	0.107	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.056	0.040	30.843	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.009	-0.009	28.309	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.003	-0.002	27.744	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.040	0.015	22.458	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.883	-0.952	25.317	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.818	-0.900	27.760	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.004	-0.010	31.056	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.006	0.025	32.663	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.014	-0.008	33.168	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.050	-0.017	35.471	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.018	-0.009	37.037	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.012	-0.005	35.640	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.100	-0.056	35.837	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.027	0.012	32.531	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.068	-0.018	29.753	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.028	-0.016	27.582	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.006	0.011	20.631	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.796	0.878	25.210	0.131	0.131	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.007	0.006	23.539	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.876	-0.949	22.684	-0.175	-0.175	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.030	-0.012	22.546	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.007	0.001	17.580	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.009	-0.013	18.095	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.027	-0.021	19.098	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.026	-0.004	16.465	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.044	-0.023	13.454	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.926	-0.964	14.675	-0.479	-0.479	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.860	-0.907	16.428	-0.676	-0.676	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.069	-0.022	11.024	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.947	-0.974	10.896	-1.268	-1.268	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.044	-0.026	9.535	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.031	-0.010	10.449	0.119	0.119	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.907	-0.959	11.295	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.094	-0.052	9.247	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.011	0.020	7.099	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.745	0.828	6.669	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.051	0.022	8.377	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.002	-0.006	8.144	0.126	0.126	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.016	0.017	12.370	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.080	-0.019	12.514	0.079	0.079	0.000	0.000	0.000	0.000
86	A	86	OCS	-1	-0.854	-0.935	16.720	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.024	-0.001	20.085	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.061	-0.033	22.434	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.006	0.017	19.035	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.848	-0.942	16.502	0.448	0.448	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.021	0.001	17.340	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.040	0.012	9.286	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.001	-0.009	14.006	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.000	-0.009	13.205	0.091	0.091	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.044	-0.024	12.854	0.151	0.151	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.866	0.940	11.238	-0.476	-0.476	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.035	0.019	8.810	0.193	0.193	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.028	-0.010	8.312	0.465	0.465	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.815	-0.866	10.186	0.769	0.769	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.045	0.010	6.000	0.073	0.073	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.087	-0.048	4.335	0.254	0.800	0.019	-0.143	-0.422	0.000
102	A	102	LYS	1	0.796	0.884	5.338	-1.048	-0.905	-0.001	-0.012	-0.131	0.000
103	A	103	ALA	0	0.021	0.031	4.547	-0.499	-0.277	-0.001	-0.053	-0.168	0.000
104	A	104	ASP	-1	-0.892	-0.955	2.440	-6.159	-3.096	1.914	-2.074	-2.904	-0.026
105	A	105	HIS	0	-0.060	-0.042	2.336	-7.307	-5.350	3.753	-3.056	-2.654	-0.032
106	A	106	ILE	0	-0.026	0.000	3.252	0.825	1.585	1.293	-0.338	-1.716	0.000
107	A	107	VAL	0	0.042	0.027	5.526	-0.438	-0.438	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.013	-0.011	6.395	0.266	0.266	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.036	0.015	11.366	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.080	-0.037	13.389	0.069	0.069	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.041	0.032	15.598	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.054	-0.018	19.032	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.019	0.002	21.203	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.901	-0.940	25.239	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.015	0.013	26.591	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.009	-0.018	20.495	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.752	-0.844	24.699	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.796	-0.894	23.771	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.799	0.878	23.889	0.101	0.101	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.005	0.011	18.798	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.775	0.829	19.193	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.048	-0.036	19.874	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.112	-0.058	20.169	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.013	0.007	16.221	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.038	-0.014	14.660	-0.031	-0.031	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.019	-0.021	11.571	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.819	-0.875	11.785	0.556	0.556	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.766	-0.844	14.242	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.067	-0.035	12.002	0.055	0.055	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.048	0.038	16.149	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.008	-0.020	14.336	0.071	0.071	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.054	-0.024	18.091	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.902	-0.944	21.723	0.136	0.136	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.096	-0.047	19.756	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.030	0.018	23.321	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.015	-0.018	19.249	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.023	-0.022	23.083	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.012	0.006	20.703	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.069	0.040	17.139	0.028	0.028	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.786	-0.897	14.439	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.000	13.698	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.013	0.013	13.796	0.041	0.041	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.103	0.047	10.787	0.091	0.091	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.081	-0.016	9.108	0.073	0.073	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.061	-0.045	9.368	0.069	0.069	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.031	-0.012	8.849	0.046	0.046	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.039	0.013	3.958	0.309	0.458	0.000	-0.017	-0.131	0.000
148	A	148	ASP	-1	-0.954	-0.962	5.091	0.587	0.623	-0.001	0.000	-0.035	0.000
149	A	149	ALA	0	-0.020	-0.013	7.288	0.148	0.148	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.008	0.004	2.954	-0.516	0.078	0.109	-0.121	-0.581	0.000
151	A	151	VAL	0	0.051	0.014	2.291	0.127	0.160	1.436	-0.246	-1.222	0.000
152	A	152	ARG	1	0.855	0.933	4.154	-0.725	-0.644	0.000	-0.020	-0.061	0.000
153	A	153	LEU	0	-0.058	-0.037	6.721	-0.302	-0.302	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.034	0.039	2.457	-0.616	-1.424	3.745	-0.516	-2.421	0.003
155	A	155	PRO	0	-0.027	-0.009	6.579	-0.626	-0.626	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.035	-0.008	8.238	-0.220	-0.220	0.000	0.000	0.000	0.000
157	A	170	SER	0	0.000	-0.017	23.173	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.814	-0.896	25.089	0.221	0.221	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.011	0.005	28.216	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.066	-0.028	29.893	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	LEU	0	0.000	-0.004	28.945	0.013	0.013	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.863	-0.921	25.456	0.214	0.214	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.019	-0.002	29.768	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.067	-0.032	31.507	0.004	0.004	0.000	0.000	0.000	0.000
165	A	178	GLN	0	0.001	-0.010	27.185	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.027	-0.004	32.210	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	180	THR	0	0.000	-0.006	32.579	0.003	0.003	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.936	0.987	34.951	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.037	0.013	36.852	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.850	0.906	40.038	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.835	-0.887	42.228	0.056	0.056	0.000	0.000	0.000	0.000
172	A	185	PHE	0	0.025	0.013	39.837	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	186	LYS	1	0.918	0.948	42.572	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.036	0.024	44.828	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.035	-0.008	40.551	0.001	0.001	0.000	0.000	0.000	0.000
176	A	189	THR	0	0.017	-0.005	42.522	0.001	0.001	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.036	-0.018	38.724	0.004	0.004	0.000	0.000	0.000	0.000
178	A	191	PRO	0	-0.008	-0.012	39.683	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.780	-0.897	41.951	0.071	0.071	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.007	0.009	41.404	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.017	0.000	37.156	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.041	-0.023	39.805	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.065	-0.039	42.431	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.016	0.012	42.201	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	198	ASN	0	-0.007	0.001	42.745	0.007	0.007	0.000	0.000	0.000	0.000
186	A	199	HIS	0	0.075	0.015	38.396	0.004	0.004	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.036	0.038	39.615	0.005	0.005	0.000	0.000	0.000	0.000
188	A	201	ASN	0	0.011	-0.010	41.544	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.032	0.000	37.245	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.820	-0.907	35.547	0.146	0.146	0.000	0.000	0.000	0.000
191	A	204	ALA	0	-0.025	-0.003	37.714	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	TRP	0	0.040	0.014	37.609	0.004	0.004	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.829	0.900	33.586	-0.140	-0.140	0.000	0.000	0.000	0.000
194	A	207	HIS	0	0.017	0.000	35.716	0.008	0.008	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.899	-0.960	37.019	0.099	0.099	0.000	0.000	0.000	0.000
196	A	209	GLN	0	-0.023	-0.001	36.637	0.000	0.000	0.000	0.000	0.000	0.000
197	A	210	LYS	1	0.800	0.899	30.108	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.009	0.028	34.840	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.012	0.005	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.849	0.910	34.743	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	214	THR	0	0.015	0.004	33.005	0.005	0.005	0.000	0.000	0.000	0.000
202	A	215	TYR	0	0.040	0.015	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	ASN	0	-0.022	-0.010	38.176	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.908	0.955	33.999	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.832	0.887	27.641	-0.184	-0.184	0.000	0.000	0.000	0.000
206	A	219	PRO	0	0.061	0.036	33.910	0.006	0.006	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.780	-0.862	31.829	0.170	0.170	0.000	0.000	0.000	0.000
208	A	221	LEU	0	-0.011	-0.018	29.153	0.006	0.006	0.000	0.000	0.000	0.000
209	A	222	ILE	0	-0.035	-0.014	33.144	0.002	0.002	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.945	-0.968	36.589	0.120	0.120	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.870	0.948	29.650	-0.208	-0.208	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.033	0.026	32.997	0.015	0.015	0.000	0.000	0.000	0.000
213	A	226	PRO	0	-0.011	0.003	34.340	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.028	-0.015	37.352	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	228	THR	0	0.035	-0.015	39.868	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	229	ASN	0	0.016	-0.022	42.267	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	ALA	0	0.038	0.031	43.259	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.717	-0.834	39.399	0.134	0.134	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.865	0.934	42.016	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	233	GLN	0	-0.015	0.000	44.764	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	234	ILE	0	0.009	0.007	41.755	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	235	LEU	0	-0.008	-0.010	40.123	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.864	-0.925	44.238	0.078	0.078	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.859	0.915	47.761	-0.084	-0.084	0.000	0.000	0.000	0.000
225	A	238	TYR	0	0.011	0.000	42.797	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	239	LYS	1	0.931	0.957	45.194	-0.095	-0.095	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.005	0.004	48.493	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	GLY	0	0.019	0.013	49.732	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.058	-0.023	45.723	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.849	0.944	50.116	-0.065	-0.065	0.000	0.000	0.000	0.000

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