FMO DATABASE

FMODB ID: QVQ4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3790686.486644
FMO2-HF: Nuclear repulsion	3675660.444521
FMO2-HF: Total energy	-115026.042123
FMO2-MP2: Total energy	-115365.703156

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.
-2.083	2.071	3.578	-4.13	-3.603	-0.025

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 : 0.045 / q_NPA : 0.023

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	-0.001	0.001	3.867	-0.944	-0.026	-0.007	-0.459	-0.453	0.002
4	A	49	VAL	0	0.005	0.000	6.538	0.433	0.433	0.000	0.000	0.000	0.000
5	A	50	SER	0	0.003	0.001	9.009	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	51	PRO	0	0.026	-0.002	12.563	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	52	GLU	-1	-0.870	-0.945	15.365	0.021	0.021	0.000	0.000	0.000	0.000
8	A	53	VAL	0	-0.028	-0.005	12.027	0.000	0.000	0.000	0.000	0.000	0.000
9	A	54	LEU	0	-0.024	-0.022	11.386	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.030	-0.006	14.924	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	56	HIS	0	-0.010	-0.009	17.733	0.005	0.005	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.948	0.987	13.671	0.263	0.263	0.000	0.000	0.000	0.000
13	A	58	PRO	0	0.007	0.007	17.488	0.000	0.000	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.017	-0.021	21.109	0.003	0.003	0.000	0.000	0.000	0.000
15	A	60	ILE	0	0.005	0.004	15.727	0.007	0.007	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.836	-0.935	17.078	-0.162	-0.162	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.808	0.930	20.083	0.041	0.041	0.000	0.000	0.000	0.000
18	A	63	TYR	0	0.007	-0.023	22.589	0.004	0.004	0.000	0.000	0.000	0.000
19	A	64	GLY	0	0.052	0.034	20.179	0.004	0.004	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.962	0.988	21.002	0.073	0.073	0.000	0.000	0.000	0.000
21	A	66	GLU	-1	-1.022	-1.004	23.743	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	67	TYR	0	-0.052	-0.042	23.330	0.009	0.009	0.000	0.000	0.000	0.000
23	A	68	GLY	0	-0.007	0.015	24.029	0.003	0.003	0.000	0.000	0.000	0.000
24	A	69	ILE	0	-0.009	-0.010	18.297	0.000	0.000	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.931	-0.984	18.137	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.945	-0.966	16.379	-0.178	-0.178	0.000	0.000	0.000	0.000
27	A	72	TYR	0	0.056	0.019	13.935	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	73	VAL	0	0.000	-0.008	13.701	0.009	0.009	0.000	0.000	0.000	0.000
29	A	74	SER	0	-0.005	-0.011	8.558	0.039	0.039	0.000	0.000	0.000	0.000
30	A	75	TYR	0	0.088	0.037	9.492	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	76	ILE	0	-0.003	0.008	11.129	0.057	0.057	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.023	-0.009	10.538	0.031	0.031	0.000	0.000	0.000	0.000
33	A	78	ALA	0	0.027	0.013	7.750	0.053	0.053	0.000	0.000	0.000	0.000
34	A	79	ILE	0	-0.019	-0.010	9.342	0.119	0.119	0.000	0.000	0.000	0.000
35	A	80	MET	0	0.000	0.013	12.768	0.028	0.028	0.000	0.000	0.000	0.000
36	A	81	GLN	0	0.017	0.011	9.593	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	82	VAL	0	-0.066	-0.025	10.448	0.061	0.061	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.866	-0.907	13.025	0.146	0.146	0.000	0.000	0.000	0.000
39	A	84	SER	0	-0.053	-0.043	16.184	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	85	GLY	0	-0.008	0.000	14.573	0.005	0.005	0.000	0.000	0.000	0.000
41	A	86	GLY	0	-0.022	-0.018	15.651	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	87	THR	0	-0.076	-0.027	17.845	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	88	ALA	0	-0.010	-0.014	20.775	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	89	GLU	-1	-0.844	-0.926	22.521	0.012	0.012	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.757	-0.818	24.078	0.042	0.042	0.000	0.000	0.000	0.000
46	A	91	VAL	0	-0.002	0.003	18.467	0.013	0.013	0.000	0.000	0.000	0.000
47	A	92	MET	0	-0.043	-0.013	16.131	0.006	0.006	0.000	0.000	0.000	0.000
48	A	93	GLN	0	-0.052	-0.010	19.526	0.010	0.010	0.000	0.000	0.000	0.000
49	A	94	SER	0	-0.002	0.004	21.841	0.003	0.003	0.000	0.000	0.000	0.000
50	A	95	SER	0	-0.011	-0.033	23.433	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.810	-0.917	25.626	0.064	0.064	0.000	0.000	0.000	0.000
52	A	97	SER	0	-0.098	-0.046	24.371	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.035	-0.017	26.517	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	99	GLY	0	-0.056	-0.023	29.481	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	100	LEU	0	-0.068	-0.026	30.205	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	PRO	0	-0.035	-0.021	30.391	0.004	0.004	0.000	0.000	0.000	0.000
57	A	102	PRO	0	0.054	0.032	27.232	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	ASN	0	-0.050	-0.031	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.028	-0.026	27.739	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.057	-0.005	26.113	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	106	SER	0	-0.012	-0.022	27.640	0.002	0.002	0.000	0.000	0.000	0.000
62	A	107	THR	0	0.070	0.026	22.678	0.001	0.001	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.947	-0.979	23.959	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	109	GLU	-1	-0.897	-0.945	25.698	0.008	0.008	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.019	0.006	22.747	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	111	ILE	0	0.023	0.009	19.995	0.000	0.000	0.000	0.000	0.000	0.000
67	A	112	LYS	1	0.909	0.970	21.891	0.009	0.009	0.000	0.000	0.000	0.000
68	A	113	GLN	0	0.010	-0.009	24.240	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	114	GLY	0	0.039	0.016	20.583	0.002	0.002	0.000	0.000	0.000	0.000
70	A	115	VAL	0	0.009	0.001	18.825	0.000	0.000	0.000	0.000	0.000	0.000
71	A	116	LYS	1	0.870	0.951	20.689	0.000	0.000	0.000	0.000	0.000	0.000
72	A	117	TYR	0	0.006	0.019	21.522	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	118	PHE	0	0.029	0.008	14.721	0.003	0.003	0.000	0.000	0.000	0.000
74	A	119	SER	0	-0.005	-0.021	19.994	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-0.878	-0.939	22.030	0.000	0.000	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.047	-0.017	20.236	0.002	0.002	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.001	0.004	17.337	0.002	0.002	0.000	0.000	0.000	0.000
78	A	123	THR	0	0.009	0.009	21.266	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	124	SER	0	-0.034	-0.020	24.994	0.002	0.002	0.000	0.000	0.000	0.000
80	A	125	ALA	0	-0.003	-0.016	21.539	0.003	0.003	0.000	0.000	0.000	0.000
81	A	126	GLU	-1	-0.892	-0.937	22.744	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	127	GLN	0	-0.085	-0.033	24.733	0.002	0.002	0.000	0.000	0.000	0.000
83	A	128	GLN	0	-0.093	-0.058	26.165	0.005	0.005	0.000	0.000	0.000	0.000
84	A	129	GLY	0	0.001	0.003	25.200	0.003	0.003	0.000	0.000	0.000	0.000
85	A	130	VAL	0	-0.072	-0.035	21.382	0.002	0.002	0.000	0.000	0.000	0.000
86	A	131	ASP	-1	-0.779	-0.878	17.236	0.002	0.002	0.000	0.000	0.000	0.000
87	A	132	ILE	0	0.058	0.017	13.281	0.015	0.015	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.821	-0.912	12.037	0.028	0.028	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.028	-0.037	14.628	0.031	0.031	0.000	0.000	0.000	0.000
90	A	135	VAL	0	-0.018	0.004	16.844	0.011	0.011	0.000	0.000	0.000	0.000
91	A	136	ILE	0	0.011	0.012	10.860	0.010	0.010	0.000	0.000	0.000	0.000
92	A	137	GLN	0	-0.014	-0.016	15.102	0.032	0.032	0.000	0.000	0.000	0.000
93	A	138	SER	0	-0.013	-0.024	17.233	0.005	0.005	0.000	0.000	0.000	0.000
94	A	139	TYR	0	-0.055	-0.024	17.095	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	140	ASN	0	0.046	0.043	17.686	0.004	0.004	0.000	0.000	0.000	0.000
96	A	141	TYR	0	-0.113	-0.093	19.599	0.002	0.002	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.049	0.031	22.329	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	143	GLY	0	0.061	0.009	23.794	0.001	0.001	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.063	-0.031	25.392	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	145	PHE	0	-0.006	0.002	19.158	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	LEU	0	0.074	0.037	21.066	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	147	ASN	0	-0.018	-0.009	24.236	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	148	TYR	0	-0.007	-0.004	24.170	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	149	VAL	0	0.077	0.051	21.051	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	150	ARG	1	0.874	0.954	24.255	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	151	SER	0	-0.126	-0.064	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	152	HIS	0	-0.084	-0.047	25.829	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	GLY	0	0.033	0.012	25.222	0.003	0.003	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.812	0.915	24.179	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	155	LYS	1	1.015	1.011	19.287	0.003	0.003	0.000	0.000	0.000	0.000
111	A	156	TYR	0	0.078	0.033	14.003	0.019	0.019	0.000	0.000	0.000	0.000
112	A	157	THR	0	0.024	0.005	17.143	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	158	TYR	0	0.060	0.045	15.313	0.013	0.013	0.000	0.000	0.000	0.000
114	A	159	GLU	-1	-0.871	-0.950	17.185	0.113	0.113	0.000	0.000	0.000	0.000
115	A	160	LEU	0	-0.039	-0.009	20.593	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.023	0.008	18.184	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	162	GLU	-1	-0.917	-0.938	20.139	0.133	0.133	0.000	0.000	0.000	0.000
118	A	163	GLN	0	-0.060	-0.040	21.669	0.000	0.000	0.000	0.000	0.000	0.000
119	A	164	PHE	0	0.019	0.009	23.373	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	165	SER	0	0.014	-0.003	22.585	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.909	0.967	24.688	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	167	GLU	-1	-0.925	-0.954	27.259	0.052	0.052	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.901	0.955	27.096	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	169	SER	0	-0.045	-0.022	27.438	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	170	GLY	0	-0.016	-0.002	29.485	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	GLY	0	-0.037	-0.013	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	172	GLN	0	-0.021	0.000	30.213	0.005	0.005	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.924	0.968	26.924	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	174	ALA	0	-0.010	0.000	25.159	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	175	ASP	-1	-0.895	-0.953	24.370	0.184	0.184	0.000	0.000	0.000	0.000
131	A	176	TYR	0	0.000	-0.015	16.091	0.010	0.010	0.000	0.000	0.000	0.000
132	A	177	PRO	0	0.042	0.038	19.730	0.022	0.022	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.006	-0.018	13.623	0.073	0.073	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.021	0.002	12.609	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	180	ILE	0	0.014	0.021	8.916	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	181	ALA	0	0.009	0.006	12.590	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	182	ILE	0	-0.034	-0.012	16.169	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	183	PRO	0	-0.055	-0.031	14.172	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	184	VAL	0	-0.012	0.022	14.817	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	185	ASN	0	-0.012	-0.025	17.658	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	186	GLY	0	-0.009	-0.006	20.468	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.007	0.009	19.590	0.005	0.005	0.000	0.000	0.000	0.000
143	A	188	TRP	0	-0.040	-0.006	20.615	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	189	ARG	1	0.916	0.956	19.856	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	190	TYR	0	0.032	0.012	22.285	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	191	ASN	0	-0.060	-0.034	23.932	0.015	0.015	0.000	0.000	0.000	0.000
147	A	192	TYR	0	-0.062	-0.054	24.395	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	193	GLY	0	0.052	0.048	22.013	0.005	0.005	0.000	0.000	0.000	0.000
149	A	194	ASN	0	-0.021	-0.041	16.231	0.005	0.005	0.000	0.000	0.000	0.000
150	A	195	GLN	0	0.072	0.035	17.614	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	196	PHE	0	0.000	-0.009	13.713	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	197	TYR	0	-0.067	-0.067	12.755	0.087	0.087	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.052	0.035	10.980	0.045	0.045	0.000	0.000	0.000	0.000
154	A	199	GLN	0	0.011	-0.002	8.886	0.036	0.036	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.041	-0.022	7.847	0.291	0.291	0.000	0.000	0.000	0.000
156	A	201	VAL	0	0.026	0.004	8.517	0.232	0.232	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.022	-0.009	5.863	-0.104	-0.104	0.000	0.000	0.000	0.000
158	A	203	GLN	0	-0.069	-0.021	3.761	-0.892	-0.438	0.006	-0.127	-0.333	0.000
159	A	204	TYR	0	-0.046	-0.023	3.290	2.751	3.532	0.239	-0.604	-0.415	-0.003
160	A	205	LEU	0	-0.013	0.013	3.523	-0.782	-0.548	0.005	-0.087	-0.152	0.000
161	A	206	THR	0	-0.046	-0.039	2.318	-2.427	-0.597	3.323	-2.873	-2.281	-0.024
162	A	207	ASP	-1	-0.858	-0.918	3.782	-0.175	-0.238	0.012	0.020	0.031	0.000
163	A	208	THR	0	-0.081	-0.054	6.174	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	209	SER	0	-0.026	0.004	8.599	0.075	0.075	0.000	0.000	0.000	0.000
165	A	210	PRO	0	-0.019	-0.024	10.766	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	211	THR	0	0.023	0.030	10.417	0.009	0.009	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.877	-0.942	12.086	-0.233	-0.233	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.105	-0.065	14.475	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	214	ASP	-1	-0.776	-0.870	15.275	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	215	ASP	-1	-0.866	-0.960	16.596	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	216	GLU	-1	-1.019	-1.002	19.198	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.002	-0.022	19.630	0.008	0.008	0.000	0.000	0.000	0.000
173	A	218	VAL	0	-0.004	0.000	19.909	0.007	0.007	0.000	0.000	0.000	0.000
174	A	219	GLN	0	-0.037	-0.021	22.572	0.006	0.006	0.000	0.000	0.000	0.000
175	A	220	VAL	0	0.014	0.027	24.774	0.006	0.006	0.000	0.000	0.000	0.000
176	A	221	ILE	0	-0.018	-0.012	23.004	0.005	0.005	0.000	0.000	0.000	0.000
177	A	222	MET	0	-0.010	-0.010	26.302	0.004	0.004	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.929	-0.958	28.608	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.824	-0.883	30.308	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	225	ALA	0	0.019	-0.013	30.570	0.003	0.003	0.000	0.000	0.000	0.000
181	A	226	LEU	0	-0.032	-0.014	31.635	0.003	0.003	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.778	0.892	34.416	0.044	0.044	0.000	0.000	0.000	0.000
183	A	228	TYR	0	-0.073	-0.063	35.147	0.003	0.003	0.000	0.000	0.000	0.000
184	A	229	GLU	-1	-0.953	-0.965	36.647	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.010	-0.005	38.303	0.002	0.002	0.000	0.000	0.000	0.000
186	A	231	PHE	0	-0.100	-0.051	40.622	0.001	0.001	0.000	0.000	0.000	0.000
187	A	232	PRO	0	-0.005	0.012	42.127	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	TYR	0	0.026	0.029	39.278	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	234	VAL	0	-0.059	-0.032	42.226	0.002	0.002	0.000	0.000	0.000	0.000
190	A	235	PHE	0	-0.014	-0.002	42.138	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	236	GLY	0	0.004	0.000	41.990	0.001	0.001	0.000	0.000	0.000	0.000
192	A	237	GLY	0	-0.050	-0.017	41.830	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	ALA	0	0.019	-0.008	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	239	SER	0	-0.017	-0.005	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	240	PRO	0	0.066	0.039	38.685	0.001	0.001	0.000	0.000	0.000	0.000
196	A	241	THR	0	-0.072	-0.045	41.063	0.002	0.002	0.000	0.000	0.000	0.000
197	A	242	THR	0	-0.058	-0.028	42.740	0.001	0.001	0.000	0.000	0.000	0.000
198	A	243	SER	0	0.005	0.004	41.857	0.001	0.001	0.000	0.000	0.000	0.000
199	A	244	PHE	0	-0.032	-0.025	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	ASP	-1	-0.740	-0.853	38.361	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	246	OCS	-1	-0.851	-0.921	34.296	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.024	-0.008	33.028	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	248	GLY	0	0.022	0.008	33.554	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	249	LEU	0	-0.031	-0.010	32.925	0.000	0.000	0.000	0.000	0.000	0.000
205	A	250	ILE	0	0.001	0.006	28.154	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	251	GLN	0	-0.060	-0.035	29.918	0.000	0.000	0.000	0.000	0.000	0.000
207	A	252	TRP	0	-0.025	-0.009	31.336	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	253	VAL	0	-0.015	-0.016	28.510	0.000	0.000	0.000	0.000	0.000	0.000
209	A	254	TYR	0	-0.032	-0.053	23.308	0.001	0.001	0.000	0.000	0.000	0.000
210	A	255	ASP	-1	-0.930	-0.945	27.083	-0.069	-0.069	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.891	0.949	29.305	0.049	0.049	0.000	0.000	0.000	0.000
212	A	257	ALA	0	-0.014	0.001	24.644	0.001	0.001	0.000	0.000	0.000	0.000
213	A	258	GLY	0	-0.044	-0.010	24.572	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	259	ILE	0	-0.054	-0.030	21.259	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	260	SER	0	-0.028	-0.013	25.324	0.007	0.007	0.000	0.000	0.000	0.000
216	A	261	LEU	0	0.042	0.018	24.837	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	262	PRO	0	0.015	0.007	28.363	0.006	0.006	0.000	0.000	0.000	0.000
218	A	263	ARG	1	0.846	0.945	31.568	0.048	0.048	0.000	0.000	0.000	0.000
219	A	264	VAL	0	0.012	0.005	34.650	0.002	0.002	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.110	0.054	32.352	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	266	GLN	0	0.024	0.005	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	267	ASP	-1	-0.851	-0.930	31.265	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	268	GLN	0	-0.077	-0.065	28.573	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	269	TYR	0	-0.015	0.010	26.910	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	270	ASP	-1	-0.896	-0.954	26.449	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	271	ALA	0	-0.091	-0.039	26.048	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	272	THR	0	-0.068	-0.036	22.513	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	273	GLN	0	-0.005	-0.015	16.982	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	274	GLU	-1	-1.012	-1.001	20.243	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	275	ILE	0	0.023	0.035	16.751	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	276	SER	0	-0.014	-0.007	17.989	0.020	0.020	0.000	0.000	0.000	0.000
232	A	277	MET	0	-0.022	-0.043	19.850	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.984	-0.981	18.401	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	279	GLU	-1	-0.880	-0.929	14.639	-0.177	-0.177	0.000	0.000	0.000	0.000
235	A	280	ALA	0	-0.058	-0.024	16.357	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	281	GLN	0	0.006	-0.002	14.586	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	282	ALA	0	0.004	-0.002	18.822	0.003	0.003	0.000	0.000	0.000	0.000
238	A	283	GLY	0	-0.029	-0.008	19.973	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	284	ASP	-1	-0.759	-0.826	18.730	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	285	LEU	0	-0.028	-0.021	21.647	0.011	0.011	0.000	0.000	0.000	0.000
241	A	286	ILE	0	0.004	0.008	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	287	PHE	0	0.018	0.003	25.844	0.004	0.004	0.000	0.000	0.000	0.000
243	A	288	PHE	0	0.027	-0.006	29.728	0.002	0.002	0.000	0.000	0.000	0.000
244	A	289	HIS	0	0.105	0.060	33.113	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.045	-0.020	35.611	0.001	0.001	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.031	-0.022	37.087	0.002	0.002	0.000	0.000	0.000	0.000
247	A	292	TYR	0	-0.012	-0.017	39.123	0.003	0.003	0.000	0.000	0.000	0.000
248	A	293	ASN	0	-0.048	-0.031	41.589	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	294	ALA	0	0.058	0.035	39.548	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	GLY	0	-0.054	-0.016	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.058	-0.031	36.578	0.000	0.000	0.000	0.000	0.000	0.000
252	A	297	TYR	0	-0.023	-0.009	31.459	0.001	0.001	0.000	0.000	0.000	0.000
253	A	298	VAL	0	0.028	0.017	31.287	0.001	0.001	0.000	0.000	0.000	0.000
254	A	299	THR	0	-0.117	-0.057	34.255	0.002	0.002	0.000	0.000	0.000	0.000
255	A	300	HIS	0	0.016	0.017	34.034	0.001	0.001	0.000	0.000	0.000	0.000
256	A	301	VAL	0	-0.003	0.007	28.978	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	302	ALA	0	-0.037	-0.017	29.621	0.004	0.004	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.019	0.005	25.647	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	304	TYR	0	-0.052	-0.030	21.499	0.009	0.009	0.000	0.000	0.000	0.000
260	A	305	LEU	0	-0.056	-0.030	24.217	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	306	GLU	-1	-0.764	-0.916	20.372	-0.084	-0.084	0.000	0.000	0.000	0.000
262	A	307	GLY	0	-0.026	0.013	23.579	0.007	0.007	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.013	-0.013	25.473	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	309	ARG	1	0.946	0.993	27.063	0.040	0.040	0.000	0.000	0.000	0.000
265	A	310	PHE	0	0.066	0.017	27.592	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.026	-0.006	29.538	0.006	0.006	0.000	0.000	0.000	0.000
267	A	312	HIS	0	-0.049	-0.041	30.902	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	313	ALA	0	0.037	0.027	33.556	0.003	0.003	0.000	0.000	0.000	0.000
269	A	314	GLY	0	0.033	0.015	36.852	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.929	-0.965	38.848	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	316	PRO	0	-0.046	-0.024	41.835	0.001	0.001	0.000	0.000	0.000	0.000
272	A	317	ILE	0	-0.061	-0.032	36.336	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	318	GLY	0	0.072	0.044	36.167	0.002	0.002	0.000	0.000	0.000	0.000
274	A	319	TYR	0	-0.035	-0.024	30.412	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	320	GLY	0	0.011	0.019	33.142	0.003	0.003	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.893	-0.968	32.623	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	322	LEU	0	0.025	-0.008	27.614	0.002	0.002	0.000	0.000	0.000	0.000
278	A	323	SER	0	-0.040	-0.014	31.830	0.001	0.001	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.068	-0.013	33.175	0.003	0.003	0.000	0.000	0.000	0.000
280	A	325	ARG	1	0.857	0.896	36.241	0.023	0.023	0.000	0.000	0.000	0.000
281	A	326	TYR	0	0.013	0.012	38.143	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	327	TRP	0	0.037	0.017	33.708	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	328	GLN	0	-0.016	-0.003	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.857	-0.914	34.032	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	330	HIS	0	-0.067	-0.046	35.891	0.000	0.000	0.000	0.000	0.000	0.000
286	A	331	LEU	0	-0.008	0.014	28.110	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	332	ILE	0	-0.104	-0.029	28.458	0.001	0.001	0.000	0.000	0.000	0.000
288	A	333	GLY	0	0.021	-0.005	26.188	0.000	0.000	0.000	0.000	0.000	0.000
289	A	334	ALA	0	0.045	0.023	22.232	0.003	0.003	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.847	0.923	21.835	0.097	0.097	0.000	0.000	0.000	0.000
291	A	336	ARG	1	0.877	0.924	13.672	0.203	0.203	0.000	0.000	0.000	0.000
292	A	337	VAL	0	0.004	-0.005	19.763	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	338	ILE	0	-0.008	0.003	17.094	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	339	HIS	1	0.856	0.928	15.656	0.216	0.216	0.000	0.000	0.000	0.000
295	A	340	ASN	0	0.051	0.041	12.844	-0.025	-0.025	0.000	0.000	0.000	0.000

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