FMO DATABASE

FMODB ID: 4J7KN

Calculation Name: 4FDY-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 4FDY

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-24

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	295
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3800356.777351
FMO2-HF: Nuclear repulsion	3685329.081264
FMO2-HF: Total energy	-115027.696087
FMO2-MP2: Total energy	-115367.439857

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:46:GLY)

Summations of interaction energy for fragment #1(A:46:GLY)

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.
-7.014	-3.962	7.753	-5.187	-5.618	-0.048

Interaction energy analysis for fragmet #1(A:46:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.012

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	48	THR	0	0.002	-0.005	3.877	-0.773	0.089	-0.005	-0.403	-0.454	0.001
4	A	49	VAL	0	0.005	0.005	6.518	0.339	0.339	0.000	0.000	0.000	0.000
5	A	50	SER	0	-0.017	-0.037	8.706	0.120	0.120	0.000	0.000	0.000	0.000
6	A	51	PRO	0	0.005	-0.006	12.208	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	52	GLU	-1	-0.813	-0.887	15.252	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	53	VAL	0	0.034	0.015	11.487	0.026	0.026	0.000	0.000	0.000	0.000
9	A	54	LEU	0	-0.049	-0.023	11.028	0.031	0.031	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.036	-0.018	14.489	0.038	0.038	0.000	0.000	0.000	0.000
11	A	56	HIS	0	-0.004	-0.009	17.060	0.057	0.057	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.855	0.909	13.541	0.416	0.416	0.000	0.000	0.000	0.000
13	A	58	PRO	0	-0.013	-0.012	16.813	0.014	0.014	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.018	-0.014	20.366	0.021	0.021	0.000	0.000	0.000	0.000
15	A	60	ILE	0	0.030	0.019	15.062	0.017	0.017	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.785	-0.876	16.613	-0.307	-0.307	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.711	0.858	19.526	0.180	0.180	0.000	0.000	0.000	0.000
18	A	63	TYR	0	-0.015	-0.054	21.894	0.025	0.025	0.000	0.000	0.000	0.000
19	A	64	GLY	0	0.031	0.021	19.504	0.007	0.007	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.956	0.990	20.293	0.178	0.178	0.000	0.000	0.000	0.000
21	A	66	GLU	-1	-0.888	-0.908	23.304	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	67	TYR	0	-0.067	-0.071	22.509	0.013	0.013	0.000	0.000	0.000	0.000
23	A	68	GLY	0	-0.008	0.016	23.257	0.000	0.000	0.000	0.000	0.000	0.000
24	A	69	ILE	0	-0.009	-0.011	17.867	0.000	0.000	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.895	-0.971	17.414	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.912	-0.954	16.079	-0.263	-0.263	0.000	0.000	0.000	0.000
27	A	72	TYR	0	0.012	-0.003	13.356	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	73	VAL	0	-0.021	-0.013	12.969	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	74	SER	0	0.008	0.005	8.037	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	75	TYR	0	0.086	0.037	9.028	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	76	ILE	0	-0.014	0.000	10.414	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	77	LEU	0	0.007	0.001	10.209	0.023	0.023	0.000	0.000	0.000	0.000
33	A	78	ALA	0	0.024	0.014	7.073	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	79	ILE	0	-0.008	-0.004	8.802	0.030	0.030	0.000	0.000	0.000	0.000
35	A	80	MET	0	-0.030	0.005	12.191	0.044	0.044	0.000	0.000	0.000	0.000
36	A	81	GLN	0	-0.006	0.000	8.708	0.007	0.007	0.000	0.000	0.000	0.000
37	A	82	VAL	0	-0.051	-0.021	9.932	0.062	0.062	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.817	-0.893	12.423	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	84	SER	0	-0.077	-0.071	15.594	0.048	0.048	0.000	0.000	0.000	0.000
40	A	85	GLY	0	0.015	0.019	13.894	0.029	0.029	0.000	0.000	0.000	0.000
41	A	86	GLY	0	-0.004	-0.003	14.943	0.016	0.016	0.000	0.000	0.000	0.000
42	A	87	THR	0	-0.076	-0.041	16.933	0.040	0.040	0.000	0.000	0.000	0.000
43	A	88	ALA	0	-0.027	-0.008	20.083	0.026	0.026	0.000	0.000	0.000	0.000
44	A	89	GLU	-1	-0.816	-0.888	21.957	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.699	-0.777	23.181	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	91	VAL	0	0.007	0.018	17.905	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	92	MET	0	-0.035	0.008	15.432	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	93	GLN	0	-0.064	-0.040	18.929	0.013	0.013	0.000	0.000	0.000	0.000
49	A	94	SER	0	0.026	0.006	21.259	0.006	0.006	0.000	0.000	0.000	0.000
50	A	95	SER	0	-0.011	-0.020	22.927	0.015	0.015	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.803	-0.912	25.437	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	97	SER	0	-0.100	-0.048	23.783	0.007	0.007	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.042	-0.022	25.940	0.005	0.005	0.000	0.000	0.000	0.000
54	A	99	GLY	0	-0.043	-0.018	29.002	0.009	0.009	0.000	0.000	0.000	0.000
55	A	100	LEU	0	-0.066	-0.028	29.919	0.009	0.009	0.000	0.000	0.000	0.000
56	A	101	PRO	0	-0.010	-0.018	29.755	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	102	PRO	0	0.043	0.042	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	ASN	0	-0.089	-0.053	24.276	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.034	-0.026	27.149	0.009	0.009	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.043	-0.008	26.077	0.007	0.007	0.000	0.000	0.000	0.000
61	A	106	SER	0	-0.041	-0.057	26.925	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	107	THR	0	0.028	-0.021	22.208	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.833	-0.881	23.462	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	109	GLU	-1	-0.848	-0.899	25.186	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.032	-0.022	22.178	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	111	ILE	0	0.019	0.006	19.363	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	112	LYS	1	0.771	0.895	21.336	0.137	0.137	0.000	0.000	0.000	0.000
68	A	113	GLN	0	0.068	0.014	23.670	0.005	0.005	0.000	0.000	0.000	0.000
69	A	114	GLY	0	0.032	0.017	20.021	0.002	0.002	0.000	0.000	0.000	0.000
70	A	115	VAL	0	-0.012	-0.012	18.197	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	116	LYS	1	0.791	0.895	19.956	0.148	0.148	0.000	0.000	0.000	0.000
72	A	117	TYR	0	-0.001	0.011	20.937	0.016	0.016	0.000	0.000	0.000	0.000
73	A	118	PHE	0	0.024	0.004	13.874	0.002	0.002	0.000	0.000	0.000	0.000
74	A	119	SER	0	-0.017	-0.014	19.274	0.011	0.011	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-0.833	-0.902	21.568	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.045	-0.016	19.617	0.016	0.016	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.021	0.010	17.071	0.012	0.012	0.000	0.000	0.000	0.000
78	A	123	THR	0	-0.022	-0.015	20.848	0.018	0.018	0.000	0.000	0.000	0.000
79	A	124	SER	0	-0.034	-0.027	24.622	0.013	0.013	0.000	0.000	0.000	0.000
80	A	125	ALA	0	-0.005	-0.009	20.979	0.011	0.011	0.000	0.000	0.000	0.000
81	A	126	GLU	-1	-0.867	-0.927	22.305	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	127	GLN	0	-0.067	-0.021	24.371	0.007	0.007	0.000	0.000	0.000	0.000
83	A	128	GLN	0	-0.069	-0.046	25.790	0.016	0.016	0.000	0.000	0.000	0.000
84	A	129	GLY	0	-0.007	0.004	24.800	0.008	0.008	0.000	0.000	0.000	0.000
85	A	130	VAL	0	-0.056	-0.039	21.273	0.012	0.012	0.000	0.000	0.000	0.000
86	A	131	ASP	-1	-0.717	-0.823	16.754	-0.149	-0.149	0.000	0.000	0.000	0.000
87	A	132	ILE	0	0.073	0.030	12.849	0.001	0.001	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.830	-0.916	11.598	-0.336	-0.336	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.037	-0.061	14.169	0.003	0.003	0.000	0.000	0.000	0.000
90	A	135	VAL	0	-0.025	0.009	16.467	0.010	0.010	0.000	0.000	0.000	0.000
91	A	136	ILE	0	0.006	0.011	10.376	0.002	0.002	0.000	0.000	0.000	0.000
92	A	137	GLN	0	-0.021	-0.023	14.598	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	138	SER	0	-0.041	-0.058	16.826	0.025	0.025	0.000	0.000	0.000	0.000
94	A	139	TYR	0	-0.037	-0.006	16.720	0.018	0.018	0.000	0.000	0.000	0.000
95	A	140	ASN	0	0.006	0.007	17.175	0.042	0.042	0.000	0.000	0.000	0.000
96	A	141	TYR	0	-0.081	-0.060	19.260	0.019	0.019	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.055	0.054	21.989	0.021	0.021	0.000	0.000	0.000	0.000
98	A	143	GLY	0	0.062	0.007	23.567	0.002	0.002	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.063	-0.029	24.585	0.007	0.007	0.000	0.000	0.000	0.000
100	A	145	PHE	0	0.006	-0.001	18.903	0.012	0.012	0.000	0.000	0.000	0.000
101	A	146	LEU	0	0.067	0.042	20.607	0.007	0.007	0.000	0.000	0.000	0.000
102	A	147	ASN	0	0.026	0.029	23.746	0.014	0.014	0.000	0.000	0.000	0.000
103	A	148	TYR	0	-0.053	-0.049	24.191	0.009	0.009	0.000	0.000	0.000	0.000
104	A	149	VAL	0	0.034	0.026	20.635	0.012	0.012	0.000	0.000	0.000	0.000
105	A	150	ARG	1	0.811	0.905	23.932	0.073	0.073	0.000	0.000	0.000	0.000
106	A	151	SER	0	-0.109	-0.057	26.612	0.009	0.009	0.000	0.000	0.000	0.000
107	A	152	HIS	0	-0.063	-0.028	25.380	0.012	0.012	0.000	0.000	0.000	0.000
108	A	153	GLY	0	0.048	0.026	24.574	0.003	0.003	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.765	0.881	23.764	0.069	0.069	0.000	0.000	0.000	0.000
110	A	155	LYS	1	0.967	0.980	18.793	0.035	0.035	0.000	0.000	0.000	0.000
111	A	156	TYR	0	0.051	0.028	13.919	0.011	0.011	0.000	0.000	0.000	0.000
112	A	157	THR	0	-0.019	-0.041	16.891	0.013	0.013	0.000	0.000	0.000	0.000
113	A	158	TYR	0	0.030	0.008	15.244	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	159	GLU	-1	-0.835	-0.900	17.067	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	160	LEU	0	-0.023	-0.009	20.645	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.031	0.022	17.974	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	162	GLU	-1	-0.851	-0.905	19.920	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	163	GLN	0	-0.026	-0.026	21.566	0.008	0.008	0.000	0.000	0.000	0.000
119	A	164	PHE	0	0.036	0.019	23.188	0.001	0.001	0.000	0.000	0.000	0.000
120	A	165	SER	0	-0.002	-0.014	22.230	0.005	0.005	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.866	0.943	24.316	0.028	0.028	0.000	0.000	0.000	0.000
122	A	167	GLU	-1	-0.842	-0.892	26.977	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.890	0.953	26.594	0.086	0.086	0.000	0.000	0.000	0.000
124	A	169	SER	0	-0.033	-0.022	27.091	0.001	0.001	0.000	0.000	0.000	0.000
125	A	170	GLY	0	-0.019	-0.009	29.207	0.004	0.004	0.000	0.000	0.000	0.000
126	A	171	GLY	0	-0.042	-0.019	29.540	0.005	0.005	0.000	0.000	0.000	0.000
127	A	172	GLN	0	-0.022	-0.003	29.496	0.000	0.000	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.868	0.946	26.090	0.009	0.009	0.000	0.000	0.000	0.000
129	A	174	ALA	0	-0.021	-0.007	24.424	0.002	0.002	0.000	0.000	0.000	0.000
130	A	175	ASP	-1	-0.899	-0.955	23.611	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	176	TYR	0	0.016	-0.009	15.261	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	177	PRO	0	0.048	0.044	18.795	0.006	0.006	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.000	-0.007	12.198	0.027	0.027	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.023	-0.007	11.323	0.008	0.008	0.000	0.000	0.000	0.000
135	A	180	ILE	0	0.026	0.017	8.254	0.058	0.058	0.000	0.000	0.000	0.000
136	A	181	ALA	0	0.003	0.008	12.267	0.009	0.009	0.000	0.000	0.000	0.000
137	A	182	ILE	0	-0.033	-0.014	16.013	0.013	0.013	0.000	0.000	0.000	0.000
138	A	183	PRO	0	-0.041	-0.024	13.937	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	184	VAL	0	-0.007	0.020	14.701	0.005	0.005	0.000	0.000	0.000	0.000
140	A	185	ASN	0	-0.005	-0.022	17.743	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	186	GLY	0	0.001	0.013	20.147	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	187	GLY	0	-0.017	-0.009	19.260	0.006	0.006	0.000	0.000	0.000	0.000
143	A	188	TRP	0	-0.027	-0.009	20.339	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	189	ARG	1	0.901	0.956	18.597	0.112	0.112	0.000	0.000	0.000	0.000
145	A	190	TYR	0	0.004	-0.007	21.656	0.011	0.011	0.000	0.000	0.000	0.000
146	A	191	ASN	0	-0.065	-0.032	23.178	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	192	TYR	0	-0.046	-0.044	23.764	0.005	0.005	0.000	0.000	0.000	0.000
148	A	193	GLY	0	0.072	0.061	21.070	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	194	ASN	0	-0.005	-0.024	15.413	0.034	0.034	0.000	0.000	0.000	0.000
150	A	195	GLN	0	0.055	0.032	17.050	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	196	PHE	0	-0.002	-0.002	12.988	0.008	0.008	0.000	0.000	0.000	0.000
152	A	197	TYR	0	-0.065	-0.057	12.085	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.064	0.038	10.690	-0.095	-0.095	0.000	0.000	0.000	0.000
154	A	199	GLN	0	0.018	0.011	8.631	-0.179	-0.179	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.032	-0.023	7.279	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	201	VAL	0	0.047	0.019	7.521	-0.206	-0.206	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.013	-0.020	5.519	-0.303	-0.303	0.000	0.000	0.000	0.000
158	A	203	GLN	0	-0.105	-0.045	3.094	-1.479	-0.546	0.065	-0.336	-0.662	-0.002
159	A	204	TYR	0	-0.020	-0.019	2.109	-5.194	-5.143	4.403	-2.385	-2.069	-0.034
160	A	205	LEU	0	-0.019	0.006	3.178	-0.354	0.276	0.124	-0.261	-0.493	-0.002
161	A	206	THR	0	-0.083	-0.060	2.444	0.486	1.602	3.100	-2.314	-1.903	-0.010
162	A	207	ASP	-1	-0.796	-0.863	3.392	0.567	0.027	0.066	0.512	-0.037	-0.001
163	A	208	THR	0	-0.088	-0.058	5.733	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	209	SER	0	-0.062	-0.034	8.497	0.011	0.011	0.000	0.000	0.000	0.000
165	A	210	PRO	0	-0.029	-0.031	10.936	0.045	0.045	0.000	0.000	0.000	0.000
166	A	211	THR	0	-0.003	0.013	10.681	0.023	0.023	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.757	-0.868	11.898	0.305	0.305	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.094	-0.055	15.168	0.014	0.014	0.000	0.000	0.000	0.000
169	A	214	ASP	-1	-0.785	-0.864	16.035	0.283	0.283	0.000	0.000	0.000	0.000
170	A	215	ASP	-1	-0.879	-0.960	17.230	0.297	0.297	0.000	0.000	0.000	0.000
171	A	216	GLU	-1	-0.997	-0.986	20.130	0.186	0.186	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.013	-0.039	20.116	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	218	VAL	0	-0.027	-0.008	20.264	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	219	GLN	0	-0.066	-0.038	22.912	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	220	VAL	0	-0.021	0.001	25.285	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	221	ILE	0	-0.002	0.001	23.292	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	222	MET	0	-0.011	-0.012	26.639	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.873	-0.940	28.987	0.113	0.113	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.826	-0.867	30.646	0.064	0.064	0.000	0.000	0.000	0.000
180	A	225	ALA	0	0.025	0.002	30.959	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	226	LEU	0	-0.013	-0.003	31.706	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.762	0.879	34.454	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	228	TYR	0	-0.066	-0.073	35.548	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	229	GLU	-1	-0.870	-0.931	36.700	0.056	0.056	0.000	0.000	0.000	0.000
185	A	230	GLY	0	-0.023	-0.008	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	231	PHE	0	-0.088	-0.033	41.016	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	232	PRO	0	-0.004	0.014	42.556	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	TYR	0	-0.004	-0.008	38.934	0.000	0.000	0.000	0.000	0.000	0.000
189	A	234	VAL	0	-0.074	-0.044	42.324	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	235	PHE	0	-0.012	0.003	41.891	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	GLY	0	0.001	0.002	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	237	GLY	0	-0.034	-0.012	42.063	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	ALA	0	0.007	-0.014	37.672	0.001	0.001	0.000	0.000	0.000	0.000
194	A	239	SER	0	-0.020	-0.015	38.189	0.002	0.002	0.000	0.000	0.000	0.000
195	A	240	PRO	0	0.087	0.048	38.913	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	241	THR	0	-0.088	-0.050	41.443	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	242	THR	0	-0.093	-0.047	42.440	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	243	SER	0	0.018	0.002	41.961	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	PHE	0	-0.013	0.003	37.074	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	ASP	-1	-0.696	-0.785	37.970	0.031	0.031	0.000	0.000	0.000	0.000
201	A	246	OCS	-1	-0.833	-0.907	34.410	0.033	0.033	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.070	0.021	33.068	0.003	0.003	0.000	0.000	0.000	0.000
203	A	248	GLY	0	0.026	0.014	33.619	0.002	0.002	0.000	0.000	0.000	0.000
204	A	249	LEU	0	-0.055	-0.028	33.215	0.003	0.003	0.000	0.000	0.000	0.000
205	A	250	ILE	0	0.001	0.012	28.334	0.005	0.005	0.000	0.000	0.000	0.000
206	A	251	GLN	0	-0.050	-0.034	30.201	0.003	0.003	0.000	0.000	0.000	0.000
207	A	252	TRP	0	-0.039	-0.039	31.563	0.000	0.000	0.000	0.000	0.000	0.000
208	A	253	VAL	0	-0.018	-0.015	28.671	0.003	0.003	0.000	0.000	0.000	0.000
209	A	254	TYR	0	-0.002	-0.023	23.686	0.005	0.005	0.000	0.000	0.000	0.000
210	A	255	ASP	-1	-0.871	-0.909	27.451	0.065	0.065	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.779	0.874	29.710	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	257	ALA	0	0.010	0.015	25.143	0.004	0.004	0.000	0.000	0.000	0.000
213	A	258	GLY	0	-0.045	-0.013	25.065	0.010	0.010	0.000	0.000	0.000	0.000
214	A	259	ILE	0	-0.073	-0.036	21.782	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	260	SER	0	0.002	-0.007	25.498	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	261	LEU	0	0.024	0.018	24.970	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	262	PRO	0	-0.011	-0.010	28.598	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	263	ARG	1	0.782	0.880	31.662	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	264	VAL	0	-0.008	0.002	34.649	0.002	0.002	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.080	0.031	32.368	0.000	0.000	0.000	0.000	0.000	0.000
221	A	266	GLN	0	-0.022	-0.028	31.386	0.001	0.001	0.000	0.000	0.000	0.000
222	A	267	ASP	-1	-0.798	-0.918	31.031	0.017	0.017	0.000	0.000	0.000	0.000
223	A	268	GLN	0	-0.077	-0.065	28.624	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	TYR	0	-0.028	0.005	26.928	0.003	0.003	0.000	0.000	0.000	0.000
225	A	270	ASP	-1	-0.864	-0.927	26.200	0.001	0.001	0.000	0.000	0.000	0.000
226	A	271	ALA	0	-0.109	-0.050	26.084	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	272	THR	0	-0.048	-0.035	22.472	0.006	0.006	0.000	0.000	0.000	0.000
228	A	273	GLN	0	-0.009	-0.009	16.887	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	274	GLU	-1	-0.878	-0.915	20.175	0.009	0.009	0.000	0.000	0.000	0.000
230	A	275	ILE	0	0.014	0.022	16.549	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	276	SER	0	-0.085	-0.071	18.124	0.000	0.000	0.000	0.000	0.000	0.000
232	A	277	MET	0	-0.005	-0.035	19.970	0.011	0.011	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.972	-0.978	18.463	0.058	0.058	0.000	0.000	0.000	0.000
234	A	279	GLU	-1	-0.846	-0.878	14.740	0.036	0.036	0.000	0.000	0.000	0.000
235	A	280	ALA	0	-0.023	0.005	16.273	0.023	0.023	0.000	0.000	0.000	0.000
236	A	281	GLN	0	-0.036	-0.030	15.516	0.050	0.050	0.000	0.000	0.000	0.000
237	A	282	ALA	0	-0.001	-0.003	18.960	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	283	GLY	0	-0.002	0.003	20.419	0.015	0.015	0.000	0.000	0.000	0.000
239	A	284	ASP	-1	-0.755	-0.836	18.842	0.124	0.124	0.000	0.000	0.000	0.000
240	A	285	LEU	0	-0.039	-0.018	21.835	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	286	ILE	0	0.005	0.005	24.708	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	287	PHE	0	0.022	0.006	25.827	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	288	PHE	0	0.015	-0.008	29.940	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	289	HIS	0	0.069	0.051	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.041	-0.033	35.674	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.021	0.011	37.292	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	292	TYR	0	-0.012	-0.006	38.728	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	293	ASN	0	-0.036	-0.030	41.470	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	294	ALA	0	0.050	0.028	39.300	0.000	0.000	0.000	0.000	0.000	0.000
250	A	295	GLY	0	-0.060	-0.015	41.291	0.000	0.000	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.076	-0.046	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	297	TYR	0	-0.018	-0.009	31.377	0.001	0.001	0.000	0.000	0.000	0.000
253	A	298	VAL	0	0.054	0.035	31.282	0.001	0.001	0.000	0.000	0.000	0.000
254	A	299	THR	0	-0.075	-0.045	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	300	HIS	0	-0.055	-0.027	34.601	0.004	0.004	0.000	0.000	0.000	0.000
256	A	301	VAL	0	0.020	0.013	29.141	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	302	ALA	0	-0.034	-0.016	29.793	0.000	0.000	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.028	0.022	26.009	0.000	0.000	0.000	0.000	0.000	0.000
259	A	304	TYR	0	-0.044	-0.038	21.339	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	305	LEU	0	-0.047	-0.034	24.613	0.010	0.010	0.000	0.000	0.000	0.000
261	A	306	GLU	-1	-0.752	-0.879	20.372	0.161	0.161	0.000	0.000	0.000	0.000
262	A	307	GLY	0	-0.028	-0.006	23.421	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.025	-0.012	25.160	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	309	ARG	1	0.914	0.976	27.055	-0.109	-0.109	0.000	0.000	0.000	0.000
265	A	310	PHE	0	0.051	0.011	27.625	0.006	0.006	0.000	0.000	0.000	0.000
266	A	311	TYR	0	-0.002	-0.022	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	312	HIS	0	-0.039	-0.026	31.039	0.001	0.001	0.000	0.000	0.000	0.000
268	A	313	ALA	0	0.042	0.020	33.715	0.000	0.000	0.000	0.000	0.000	0.000
269	A	314	GLY	0	0.031	0.021	37.101	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.900	-0.941	39.035	0.032	0.032	0.000	0.000	0.000	0.000
271	A	316	PRO	0	-0.058	-0.038	41.859	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	317	ILE	0	-0.063	-0.030	36.863	0.001	0.001	0.000	0.000	0.000	0.000
273	A	318	GLY	0	0.065	0.032	36.639	0.000	0.000	0.000	0.000	0.000	0.000
274	A	319	TYR	0	-0.031	-0.023	30.740	0.005	0.005	0.000	0.000	0.000	0.000
275	A	320	GLY	0	-0.010	0.007	33.146	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.828	-0.926	32.335	0.054	0.054	0.000	0.000	0.000	0.000
277	A	322	LEU	0	0.026	0.013	27.534	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	323	SER	0	-0.038	-0.006	31.873	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.097	-0.049	33.249	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	325	ARG	1	0.829	0.886	36.273	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	326	TYR	0	-0.001	0.012	37.877	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	327	TRP	0	0.052	0.025	33.747	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	328	GLN	0	-0.014	-0.008	30.587	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.842	-0.908	33.832	0.013	0.013	0.000	0.000	0.000	0.000
285	A	330	HIS	0	-0.090	-0.065	36.007	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.002	0.016	28.248	0.000	0.000	0.000	0.000	0.000	0.000
287	A	332	ILE	0	-0.080	-0.027	28.443	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	333	GLY	0	0.020	0.004	26.144	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	334	ALA	0	0.023	0.010	22.152	0.004	0.004	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.791	0.881	21.720	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	336	ARG	1	0.813	0.886	13.739	-0.164	-0.164	0.000	0.000	0.000	0.000
292	A	337	VAL	0	-0.004	-0.012	19.861	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	338	ILE	0	0.003	0.005	16.607	0.017	0.017	0.000	0.000	0.000	0.000
294	A	339	HIS	1	0.833	0.915	15.812	-0.222	-0.222	0.000	0.000	0.000	0.000
295	A	340	ASN	0	0.031	0.026	13.172	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:GLY)