FMO DATABASE

FMODB ID: GN9N1

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	OptHSide
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	-2535880.709662
FMO2-HF: Nuclear repulsion	2442144.46324
FMO2-HF: Total energy	-93736.246422
FMO2-MP2: Total energy	-94006.256468

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.
-24.869	-14.694	23.624	-11.612	-22.188	-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 : -0.023 / q_NPA : 0.005

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	-0.001	-0.024	2.113	-2.779	-0.109	4.584	-2.432	-4.821	-0.008
4	A	4	ASP	-1	-0.756	-0.856	4.806	-1.723	-1.649	-0.001	-0.017	-0.056	0.000
5	A	5	TYR	0	0.000	-0.024	7.423	0.174	0.174	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.013	0.026	11.048	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.014	-0.025	14.513	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.055	-0.024	16.842	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.020	-0.024	18.649	0.014	0.014	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.011	0.011	16.100	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.813	-0.917	16.485	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.112	-0.051	17.448	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.021	-0.006	11.345	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.899	-0.928	14.195	-0.320	-0.320	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.036	-0.032	16.100	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	-0.011	11.456	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.026	0.021	9.413	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.053	-0.025	11.429	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.017	-0.004	14.153	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.030	0.039	11.999	0.063	0.063	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.061	-0.024	11.579	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.029	-0.007	6.977	0.107	0.107	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.905	0.933	8.796	0.351	0.351	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.863	0.948	9.730	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.076	0.025	5.797	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.031	0.019	7.146	-0.209	-0.209	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.864	-0.918	8.715	-0.525	-0.525	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.129	-0.074	9.128	0.076	0.076	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.034	-0.019	7.306	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.885	0.955	4.134	-1.175	-0.820	-0.001	-0.130	-0.225	0.000
31	A	31	LEU	0	0.017	-0.007	1.999	-6.454	-7.642	8.375	-3.106	-4.082	-0.021
32	A	32	GLN	0	-0.032	-0.014	3.575	1.630	2.242	0.009	-0.142	-0.478	0.000
33	A	33	ILE	0	0.012	0.012	4.095	-0.528	-0.400	-0.001	-0.031	-0.096	0.000
34	A	34	ASN	0	-0.003	-0.003	6.495	0.433	0.433	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.005	0.002	9.834	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.056	0.027	12.287	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.048	-0.031	14.807	0.090	0.090	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.076	0.022	18.148	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.886	0.934	19.567	0.184	0.184	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.888	-0.929	20.721	-0.310	-0.310	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.057	-0.042	17.361	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	0.021	22.895	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.035	-0.070	26.057	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.005	-0.008	27.445	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.883	0.991	30.835	0.087	0.087	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.043	0.043	31.345	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.041	0.008	28.452	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.035	-0.024	28.161	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.034	0.009	22.912	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.868	-0.943	25.656	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.821	-0.906	28.040	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.011	-0.010	31.132	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.014	0.037	32.755	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.026	0.001	33.226	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.048	-0.021	35.592	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.034	-0.013	37.355	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.010	-0.011	35.925	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.081	-0.047	36.161	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.020	0.019	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.071	-0.017	30.017	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.036	-0.027	27.385	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.002	0.009	20.582	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.797	0.865	25.195	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.014	-0.002	23.465	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.943	-0.976	22.675	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.008	0.003	22.435	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.020	0.007	17.625	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.004	-0.013	18.088	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.024	-0.011	19.021	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.003	0.003	16.335	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.041	-0.026	13.184	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.948	-0.967	14.782	-0.378	-0.378	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.844	-0.899	16.402	-0.560	-0.560	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.097	-0.034	11.423	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.968	-0.986	11.362	-0.989	-0.989	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.046	-0.029	9.913	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.007	0.013	10.441	0.076	0.076	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.943	-0.978	11.628	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.094	-0.048	9.202	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.022	0.006	7.272	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.752	0.837	6.822	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.043	0.039	8.555	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.010	-0.005	8.219	0.107	0.107	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.014	0.024	12.370	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.080	-0.030	12.468	0.065	0.065	0.000	0.000	0.000	0.000
86	A	86	OCS	-1	-0.876	-0.961	16.691	0.057	0.057	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.038	0.017	19.980	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.065	-0.028	22.570	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.045	0.038	19.066	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.909	-0.969	16.697	0.429	0.429	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.022	-0.007	17.566	0.026	0.026	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.029	0.011	9.534	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.004	-0.015	14.266	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.048	0.014	13.332	0.100	0.100	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.027	-0.010	12.979	0.154	0.154	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.874	0.947	11.449	-0.516	-0.516	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.034	0.013	9.210	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.044	-0.037	8.190	0.439	0.439	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.854	-0.896	8.942	0.972	0.972	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.064	0.015	6.053	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.105	-0.032	4.077	-0.134	0.495	0.043	-0.180	-0.493	0.000
102	A	102	LYS	1	0.874	0.926	4.775	-0.801	-0.483	0.008	-0.044	-0.282	0.000
103	A	103	ALA	0	0.010	0.029	4.428	-0.447	-0.175	-0.001	-0.071	-0.200	0.000
104	A	104	ASP	-1	-0.883	-0.949	2.424	-5.707	-2.492	2.254	-2.256	-3.212	-0.030
105	A	105	HIS	0	-0.076	-0.063	2.581	-5.464	-2.742	1.639	-2.008	-2.353	-0.025
106	A	106	ILE	0	-0.026	0.000	3.423	0.403	1.268	0.734	-0.232	-1.367	0.000
107	A	107	VAL	0	0.038	0.022	5.677	-0.339	-0.339	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.007	-0.007	6.347	0.220	0.220	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.030	0.011	11.292	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.063	-0.038	13.481	0.060	0.060	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.017	0.019	15.921	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.037	-0.012	18.948	0.026	0.026	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.022	0.015	21.216	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.896	-0.940	25.103	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.003	-0.002	26.722	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.033	0.004	20.749	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.747	-0.841	24.510	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.792	-0.901	24.057	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.791	0.867	24.047	0.067	0.067	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.006	0.004	19.127	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.767	0.839	19.423	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.059	-0.029	20.026	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.093	-0.055	20.291	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.002	0.014	16.404	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.039	-0.029	14.998	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.004	-0.003	11.753	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.845	-0.897	11.834	0.567	0.567	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.775	-0.846	14.386	0.078	0.078	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.075	-0.048	11.970	0.056	0.056	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.035	0.041	16.159	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.030	-0.031	14.395	0.069	0.069	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.019	-0.023	18.028	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.950	-0.963	21.570	0.147	0.147	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.051	-0.010	19.671	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.014	0.002	23.570	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.015	-0.015	19.248	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.023	-0.023	23.016	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.012	20.698	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.059	0.036	17.070	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.813	-0.915	14.633	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.008	-0.006	13.726	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.016	0.010	13.691	0.041	0.041	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.112	0.052	10.770	0.093	0.093	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.045	-0.007	9.214	0.086	0.086	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.075	-0.043	9.563	0.057	0.057	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.005	-0.005	9.049	0.050	0.050	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.013	0.030	4.213	0.092	0.199	-0.001	-0.009	-0.097	0.000
148	A	148	ASP	-1	-0.936	-0.956	5.268	0.696	0.696	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.049	-0.030	7.461	0.139	0.139	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.013	0.004	3.241	-0.412	0.124	0.069	-0.114	-0.491	0.000
151	A	151	VAL	0	0.068	0.029	2.271	0.138	0.328	1.230	-0.249	-1.171	0.000
152	A	152	ARG	1	0.861	0.958	4.103	-0.619	-0.537	0.000	-0.015	-0.067	0.000
153	A	153	LEU	0	-0.048	-0.038	6.643	-0.364	-0.364	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.001	0.004	2.387	-0.288	-1.700	4.684	-0.576	-2.697	0.001
155	A	155	PRO	0	-0.062	-0.022	6.533	-0.599	-0.599	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.006	0.011	8.769	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	170	SER	0	-0.007	-0.018	23.090	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.800	-0.877	25.118	0.218	0.218	0.000	0.000	0.000	0.000
159	A	172	GLY	0	-0.003	-0.012	27.834	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.044	-0.017	29.579	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.010	-0.006	29.038	0.012	0.012	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.880	-0.947	25.244	0.212	0.212	0.000	0.000	0.000	0.000
163	A	176	PHE	0	-0.038	-0.012	29.670	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.044	-0.018	31.293	0.004	0.004	0.000	0.000	0.000	0.000
165	A	178	GLN	0	-0.009	-0.012	27.241	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.032	0.000	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	THR	0	0.016	0.008	32.367	0.002	0.002	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.906	0.980	34.869	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	182	PRO	0	0.050	0.013	36.616	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	ARG	1	0.906	0.928	40.098	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.828	-0.891	42.133	0.052	0.052	0.000	0.000	0.000	0.000
172	A	185	PHE	0	0.014	0.000	39.655	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	186	LYS	1	0.954	0.977	42.784	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	187	GLY	0	0.043	0.021	44.999	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.052	-0.019	40.698	0.002	0.002	0.000	0.000	0.000	0.000
176	A	189	THR	0	0.021	-0.002	42.557	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.053	-0.013	38.898	0.004	0.004	0.000	0.000	0.000	0.000
178	A	191	PRO	0	-0.006	-0.010	39.633	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.845	-0.924	42.253	0.065	0.065	0.000	0.000	0.000	0.000
180	A	193	VAL	0	-0.016	-0.003	41.211	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.009	0.004	37.156	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.050	-0.030	40.114	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	SER	0	-0.051	-0.039	42.610	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.016	0.018	42.116	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	198	ASN	0	-0.017	0.006	43.135	0.005	0.005	0.000	0.000	0.000	0.000
186	A	199	HIS	0	0.084	0.005	38.332	0.005	0.005	0.000	0.000	0.000	0.000
187	A	200	ALA	0	0.041	0.045	39.855	0.005	0.005	0.000	0.000	0.000	0.000
188	A	201	ASN	0	-0.005	-0.020	41.731	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	ILE	0	-0.023	0.000	37.211	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.853	-0.926	35.899	0.138	0.138	0.000	0.000	0.000	0.000
191	A	204	ALA	0	0.002	0.005	37.845	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	TRP	0	0.039	0.015	37.316	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.864	0.926	33.967	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	207	HIS	0	-0.013	-0.012	36.003	0.008	0.008	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.881	-0.956	37.031	0.097	0.097	0.000	0.000	0.000	0.000
196	A	209	GLN	0	-0.025	-0.003	36.638	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	LYS	1	0.807	0.902	30.070	-0.190	-0.190	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.008	0.031	34.932	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.003	-0.001	37.503	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ARG	1	0.858	0.924	34.566	-0.118	-0.118	0.000	0.000	0.000	0.000
201	A	214	THR	0	0.019	0.003	33.005	0.004	0.004	0.000	0.000	0.000	0.000
202	A	215	TYR	0	0.029	0.016	35.085	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	ASN	0	-0.035	-0.020	38.435	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.913	0.951	34.100	-0.120	-0.120	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.816	0.873	27.685	-0.185	-0.185	0.000	0.000	0.000	0.000
206	A	219	PRO	0	0.097	0.049	34.063	0.006	0.006	0.000	0.000	0.000	0.000
207	A	220	ASP	-1	-0.761	-0.850	31.658	0.174	0.174	0.000	0.000	0.000	0.000
208	A	221	LEU	0	-0.039	-0.037	29.003	0.005	0.005	0.000	0.000	0.000	0.000
209	A	222	ILE	0	-0.039	-0.011	33.072	0.002	0.002	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.935	-0.964	36.440	0.120	0.120	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.856	0.948	29.861	-0.204	-0.204	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.022	0.014	33.142	0.013	0.013	0.000	0.000	0.000	0.000
213	A	226	PRO	0	-0.004	0.004	34.630	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.034	-0.015	37.679	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	228	THR	0	0.028	-0.010	39.906	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	229	ASN	0	-0.003	-0.031	42.380	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	ALA	0	0.040	0.026	43.759	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.700	-0.832	39.851	0.128	0.128	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.902	0.948	42.471	-0.109	-0.109	0.000	0.000	0.000	0.000
220	A	233	GLN	0	0.003	0.016	44.971	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	234	ILE	0	-0.001	0.004	41.993	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	235	LEU	0	0.000	-0.004	40.421	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.957	-0.975	44.500	0.075	0.075	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.935	0.956	47.786	-0.081	-0.081	0.000	0.000	0.000	0.000
225	A	238	TYR	0	0.008	0.007	42.970	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	239	LYS	1	0.952	0.957	45.576	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	240	ILE	0	-0.034	-0.007	48.175	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	GLY	0	-0.020	-0.007	50.048	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.062	-0.025	45.545	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.902	0.974	49.973	-0.060	-0.060	0.000	0.000	0.000	0.000

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