FMO DATABASE

FMODB ID: KGNZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3793440.584544
FMO2-HF: Nuclear repulsion	3678413.496156
FMO2-HF: Total energy	-115027.088388
FMO2-MP2: Total energy	-115366.890396

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.
-8.29	-3.171	4.348	-5.186	-4.281	-0.044

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 : 0.014 / q_NPA : 0.011

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	0.011	0.010	3.867	-0.765	0.109	-0.006	-0.419	-0.448	0.001
4	A	49	VAL	0	0.003	-0.004	6.552	0.299	0.299	0.000	0.000	0.000	0.000
5	A	50	SER	0	-0.029	-0.040	9.033	0.115	0.115	0.000	0.000	0.000	0.000
6	A	51	PRO	0	0.025	0.002	12.589	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	52	GLU	-1	-0.830	-0.899	15.386	-0.278	-0.278	0.000	0.000	0.000	0.000
8	A	53	VAL	0	0.003	0.006	12.176	0.024	0.024	0.000	0.000	0.000	0.000
9	A	54	LEU	0	-0.029	-0.022	11.327	0.025	0.025	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.043	-0.012	14.939	0.038	0.038	0.000	0.000	0.000	0.000
11	A	56	HIS	0	-0.024	-0.019	17.774	0.056	0.056	0.000	0.000	0.000	0.000
12	A	57	ARG	1	0.881	0.928	13.654	0.436	0.436	0.000	0.000	0.000	0.000
13	A	58	PRO	0	-0.008	-0.005	17.497	0.013	0.013	0.000	0.000	0.000	0.000
14	A	59	LEU	0	-0.014	-0.016	21.115	0.013	0.013	0.000	0.000	0.000	0.000
15	A	60	ILE	0	0.014	0.012	15.761	0.015	0.015	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.782	-0.880	16.968	-0.328	-0.328	0.000	0.000	0.000	0.000
17	A	62	LYS	1	0.759	0.891	20.084	0.177	0.177	0.000	0.000	0.000	0.000
18	A	63	TYR	0	-0.019	-0.059	22.630	0.020	0.020	0.000	0.000	0.000	0.000
19	A	64	GLY	0	0.055	0.036	20.179	0.005	0.005	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.966	0.987	21.001	0.177	0.177	0.000	0.000	0.000	0.000
21	A	66	GLU	-1	-0.909	-0.923	23.738	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	67	TYR	0	-0.075	-0.070	23.323	0.017	0.017	0.000	0.000	0.000	0.000
23	A	68	GLY	0	-0.005	0.015	24.022	0.000	0.000	0.000	0.000	0.000	0.000
24	A	69	ILE	0	-0.013	-0.013	18.332	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	70	GLU	-1	-0.924	-0.980	18.132	-0.235	-0.235	0.000	0.000	0.000	0.000
26	A	71	ASP	-1	-0.935	-0.963	16.795	-0.303	-0.303	0.000	0.000	0.000	0.000
27	A	72	TYR	0	0.038	0.011	13.920	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	73	VAL	0	0.000	-0.006	13.722	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	74	SER	0	0.004	-0.004	8.588	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	75	TYR	0	0.074	0.031	9.498	-0.159	-0.159	0.000	0.000	0.000	0.000
31	A	76	ILE	0	-0.004	0.005	11.134	0.000	0.000	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.018	-0.005	10.577	0.024	0.024	0.000	0.000	0.000	0.000
33	A	78	ALA	0	0.028	0.013	7.747	0.007	0.007	0.000	0.000	0.000	0.000
34	A	79	ILE	0	-0.014	-0.007	9.361	0.045	0.045	0.000	0.000	0.000	0.000
35	A	80	MET	0	-0.007	0.014	12.788	0.052	0.052	0.000	0.000	0.000	0.000
36	A	81	GLN	0	0.001	0.003	9.384	0.036	0.036	0.000	0.000	0.000	0.000
37	A	82	VAL	0	-0.054	-0.018	10.230	0.067	0.067	0.000	0.000	0.000	0.000
38	A	83	GLU	-1	-0.862	-0.906	12.696	-0.232	-0.232	0.000	0.000	0.000	0.000
39	A	84	SER	0	-0.063	-0.049	16.135	0.047	0.047	0.000	0.000	0.000	0.000
40	A	85	GLY	0	-0.007	-0.002	14.493	0.031	0.031	0.000	0.000	0.000	0.000
41	A	86	GLY	0	-0.007	-0.011	15.530	0.006	0.006	0.000	0.000	0.000	0.000
42	A	87	THR	0	-0.087	-0.033	17.872	0.037	0.037	0.000	0.000	0.000	0.000
43	A	88	ALA	0	-0.007	-0.011	20.736	0.020	0.020	0.000	0.000	0.000	0.000
44	A	89	GLU	-1	-0.799	-0.872	22.548	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.747	-0.806	23.821	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	91	VAL	0	0.012	0.011	18.540	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	92	MET	0	-0.047	-0.008	16.044	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	93	GLN	0	-0.042	-0.029	19.546	0.008	0.008	0.000	0.000	0.000	0.000
49	A	94	SER	0	-0.011	-0.002	21.865	0.010	0.010	0.000	0.000	0.000	0.000
50	A	95	SER	0	0.005	-0.019	23.453	0.015	0.015	0.000	0.000	0.000	0.000
51	A	96	GLU	-1	-0.801	-0.916	25.638	-0.135	-0.135	0.000	0.000	0.000	0.000
52	A	97	SER	0	-0.096	-0.039	24.381	0.008	0.008	0.000	0.000	0.000	0.000
53	A	98	LEU	0	-0.039	-0.017	26.534	0.006	0.006	0.000	0.000	0.000	0.000
54	A	99	GLY	0	-0.048	-0.022	29.498	0.009	0.009	0.000	0.000	0.000	0.000
55	A	100	LEU	0	-0.063	-0.026	30.241	0.010	0.010	0.000	0.000	0.000	0.000
56	A	101	PRO	0	-0.027	-0.019	30.414	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	102	PRO	0	0.051	0.039	26.849	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	ASN	0	-0.090	-0.042	24.956	0.000	0.000	0.000	0.000	0.000	0.000
59	A	104	SER	0	-0.015	-0.023	27.766	0.010	0.010	0.000	0.000	0.000	0.000
60	A	105	LEU	0	-0.061	-0.011	26.214	0.006	0.006	0.000	0.000	0.000	0.000
61	A	106	SER	0	-0.035	-0.059	27.664	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	107	THR	0	0.024	-0.026	22.763	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.881	-0.908	23.978	-0.168	-0.168	0.000	0.000	0.000	0.000
64	A	109	GLU	-1	-0.860	-0.901	25.713	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.001	-0.010	22.748	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	111	ILE	0	0.031	0.008	20.046	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	112	LYS	1	0.801	0.909	21.903	0.138	0.138	0.000	0.000	0.000	0.000
68	A	113	GLN	0	0.022	-0.006	24.250	0.002	0.002	0.000	0.000	0.000	0.000
69	A	114	GLY	0	0.034	0.014	20.598	0.001	0.001	0.000	0.000	0.000	0.000
70	A	115	VAL	0	0.000	-0.002	18.831	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	116	LYS	1	0.818	0.912	20.697	0.148	0.148	0.000	0.000	0.000	0.000
72	A	117	TYR	0	0.001	0.016	21.647	0.015	0.015	0.000	0.000	0.000	0.000
73	A	118	PHE	0	0.025	0.004	14.622	0.003	0.003	0.000	0.000	0.000	0.000
74	A	119	SER	0	-0.004	-0.013	20.001	0.008	0.008	0.000	0.000	0.000	0.000
75	A	120	GLU	-1	-0.820	-0.895	22.030	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	121	LEU	0	-0.047	-0.016	20.339	0.015	0.015	0.000	0.000	0.000	0.000
77	A	122	LEU	0	0.007	0.005	17.362	0.011	0.011	0.000	0.000	0.000	0.000
78	A	123	THR	0	0.001	0.001	21.263	0.016	0.016	0.000	0.000	0.000	0.000
79	A	124	SER	0	-0.029	-0.018	24.989	0.013	0.013	0.000	0.000	0.000	0.000
80	A	125	ALA	0	-0.008	-0.017	21.521	0.013	0.013	0.000	0.000	0.000	0.000
81	A	126	GLU	-1	-0.879	-0.931	22.658	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	127	GLN	0	-0.082	-0.034	24.724	0.008	0.008	0.000	0.000	0.000	0.000
83	A	128	GLN	0	-0.078	-0.047	26.148	0.017	0.017	0.000	0.000	0.000	0.000
84	A	129	GLY	0	0.009	0.011	25.186	0.011	0.011	0.000	0.000	0.000	0.000
85	A	130	VAL	0	-0.060	-0.029	21.534	0.009	0.009	0.000	0.000	0.000	0.000
86	A	131	ASP	-1	-0.748	-0.850	17.223	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	132	ILE	0	0.072	0.018	13.275	0.007	0.007	0.000	0.000	0.000	0.000
88	A	133	ASP	-1	-0.817	-0.909	12.228	-0.413	-0.413	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.030	-0.047	14.635	0.009	0.009	0.000	0.000	0.000	0.000
90	A	135	VAL	0	-0.029	0.007	16.758	0.013	0.013	0.000	0.000	0.000	0.000
91	A	136	ILE	0	0.008	0.012	10.872	0.008	0.008	0.000	0.000	0.000	0.000
92	A	137	GLN	0	-0.012	-0.015	15.110	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	138	SER	0	-0.027	-0.040	17.244	0.030	0.030	0.000	0.000	0.000	0.000
94	A	139	TYR	0	-0.047	-0.016	17.120	0.022	0.022	0.000	0.000	0.000	0.000
95	A	140	ASN	0	0.030	0.026	17.486	0.038	0.038	0.000	0.000	0.000	0.000
96	A	141	TYR	0	-0.100	-0.078	19.544	0.021	0.021	0.000	0.000	0.000	0.000
97	A	142	GLY	0	0.057	0.038	22.345	0.021	0.021	0.000	0.000	0.000	0.000
98	A	143	GLY	0	0.055	0.003	23.805	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	144	GLY	0	-0.066	-0.032	25.400	0.005	0.005	0.000	0.000	0.000	0.000
100	A	145	PHE	0	-0.003	0.002	19.433	0.011	0.011	0.000	0.000	0.000	0.000
101	A	146	LEU	0	0.070	0.037	21.180	0.007	0.007	0.000	0.000	0.000	0.000
102	A	147	ASN	0	0.008	0.015	24.238	0.012	0.012	0.000	0.000	0.000	0.000
103	A	148	TYR	0	-0.027	-0.014	24.683	0.008	0.008	0.000	0.000	0.000	0.000
104	A	149	VAL	0	0.056	0.039	21.240	0.012	0.012	0.000	0.000	0.000	0.000
105	A	150	ARG	1	0.854	0.930	24.452	0.085	0.085	0.000	0.000	0.000	0.000
106	A	151	SER	0	-0.130	-0.062	26.949	0.007	0.007	0.000	0.000	0.000	0.000
107	A	152	HIS	0	-0.080	-0.043	25.991	0.014	0.014	0.000	0.000	0.000	0.000
108	A	153	GLY	0	0.040	0.018	25.369	0.001	0.001	0.000	0.000	0.000	0.000
109	A	154	LYS	1	0.772	0.887	24.325	0.080	0.080	0.000	0.000	0.000	0.000
110	A	155	LYS	1	1.000	1.004	19.415	0.060	0.060	0.000	0.000	0.000	0.000
111	A	156	TYR	0	0.056	0.026	14.132	0.013	0.013	0.000	0.000	0.000	0.000
112	A	157	THR	0	-0.017	-0.040	17.282	0.006	0.006	0.000	0.000	0.000	0.000
113	A	158	TYR	0	0.019	0.003	15.516	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	159	GLU	-1	-0.831	-0.912	17.372	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	160	LEU	0	-0.034	-0.005	20.792	0.002	0.002	0.000	0.000	0.000	0.000
116	A	161	ALA	0	0.020	0.011	18.400	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	162	GLU	-1	-0.850	-0.897	20.322	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	163	GLN	0	-0.026	-0.025	21.757	0.011	0.011	0.000	0.000	0.000	0.000
119	A	164	PHE	0	0.034	0.022	23.481	0.002	0.002	0.000	0.000	0.000	0.000
120	A	165	SER	0	0.013	-0.007	22.475	0.008	0.008	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.843	0.930	24.583	0.034	0.034	0.000	0.000	0.000	0.000
122	A	167	GLU	-1	-0.863	-0.918	27.189	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.889	0.952	26.974	0.090	0.090	0.000	0.000	0.000	0.000
124	A	169	SER	0	-0.043	-0.027	27.148	0.003	0.003	0.000	0.000	0.000	0.000
125	A	170	GLY	0	-0.021	-0.006	29.201	0.004	0.004	0.000	0.000	0.000	0.000
126	A	171	GLY	0	-0.031	-0.011	29.748	0.005	0.005	0.000	0.000	0.000	0.000
127	A	172	GLN	0	-0.024	-0.001	29.770	0.001	0.001	0.000	0.000	0.000	0.000
128	A	173	LYS	1	0.868	0.949	26.537	0.007	0.007	0.000	0.000	0.000	0.000
129	A	174	ALA	0	-0.017	-0.005	24.563	0.002	0.002	0.000	0.000	0.000	0.000
130	A	175	ASP	-1	-0.899	-0.954	23.492	0.000	0.000	0.000	0.000	0.000	0.000
131	A	176	TYR	0	0.019	-0.011	15.587	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	177	PRO	0	0.039	0.038	19.042	0.011	0.011	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.003	-0.013	12.771	0.021	0.021	0.000	0.000	0.000	0.000
134	A	179	PRO	0	0.027	0.003	11.661	0.005	0.005	0.000	0.000	0.000	0.000
135	A	180	ILE	0	0.012	0.015	8.422	0.055	0.055	0.000	0.000	0.000	0.000
136	A	181	ALA	0	0.006	0.003	12.109	0.009	0.009	0.000	0.000	0.000	0.000
137	A	182	ILE	0	-0.031	-0.011	15.766	0.010	0.010	0.000	0.000	0.000	0.000
138	A	183	PRO	0	-0.052	-0.029	13.987	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	184	VAL	0	-0.007	0.025	14.868	0.000	0.000	0.000	0.000	0.000	0.000
140	A	185	ASN	0	-0.011	-0.024	17.632	0.003	0.003	0.000	0.000	0.000	0.000
141	A	186	GLY	0	0.005	0.002	20.227	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.009	0.010	19.093	0.006	0.006	0.000	0.000	0.000	0.000
143	A	188	TRP	0	-0.010	-0.003	20.111	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	189	ARG	1	0.900	0.954	18.876	0.110	0.110	0.000	0.000	0.000	0.000
145	A	190	TYR	0	0.027	0.013	21.886	0.013	0.013	0.000	0.000	0.000	0.000
146	A	191	ASN	0	-0.050	-0.027	23.524	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	192	TYR	0	-0.055	-0.053	24.111	0.006	0.006	0.000	0.000	0.000	0.000
148	A	193	GLY	0	0.054	0.053	21.649	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	194	ASN	0	-0.016	-0.034	15.617	0.034	0.034	0.000	0.000	0.000	0.000
150	A	195	GLN	0	0.056	0.030	17.350	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	196	PHE	0	-0.003	-0.008	13.389	0.005	0.005	0.000	0.000	0.000	0.000
152	A	197	TYR	0	-0.066	-0.067	12.461	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.056	0.040	11.085	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	199	GLN	0	0.002	0.000	8.975	-0.153	-0.153	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.026	-0.014	7.566	-0.137	-0.137	0.000	0.000	0.000	0.000
156	A	201	VAL	0	0.042	0.012	7.789	-0.206	-0.206	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.012	-0.023	6.194	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	203	GLN	0	-0.078	-0.030	3.148	-0.819	-0.347	0.027	-0.117	-0.383	0.000
159	A	204	TYR	0	-0.031	-0.024	2.641	-4.734	-2.613	0.613	-1.644	-1.090	-0.020
160	A	205	LEU	0	-0.019	0.014	3.565	0.227	0.484	0.005	-0.092	-0.171	0.000
161	A	206	THR	0	-0.041	-0.035	2.301	-2.026	-0.575	3.696	-2.938	-2.209	-0.025
162	A	207	ASP	-1	-0.839	-0.895	3.758	0.051	-0.005	0.013	0.024	0.020	0.000
163	A	208	THR	0	-0.054	-0.040	6.203	0.083	0.083	0.000	0.000	0.000	0.000
164	A	209	SER	0	-0.070	-0.031	8.619	0.059	0.059	0.000	0.000	0.000	0.000
165	A	210	PRO	0	-0.021	-0.024	10.780	0.049	0.049	0.000	0.000	0.000	0.000
166	A	211	THR	0	0.022	0.027	10.295	0.020	0.020	0.000	0.000	0.000	0.000
167	A	212	GLU	-1	-0.815	-0.911	11.609	0.258	0.258	0.000	0.000	0.000	0.000
168	A	213	PHE	0	-0.097	-0.061	14.471	0.027	0.027	0.000	0.000	0.000	0.000
169	A	214	ASP	-1	-0.785	-0.865	15.366	0.290	0.290	0.000	0.000	0.000	0.000
170	A	215	ASP	-1	-0.868	-0.963	16.583	0.291	0.291	0.000	0.000	0.000	0.000
171	A	216	GLU	-1	-1.013	-0.999	19.379	0.198	0.198	0.000	0.000	0.000	0.000
172	A	217	THR	0	-0.020	-0.037	19.567	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	218	VAL	0	0.001	0.001	19.934	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	219	GLN	0	-0.048	-0.025	22.564	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	220	VAL	0	0.005	0.023	24.757	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	221	ILE	0	-0.016	-0.011	23.036	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	222	MET	0	-0.009	-0.008	26.255	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	223	ASP	-1	-0.904	-0.954	28.598	0.108	0.108	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.828	-0.874	30.295	0.061	0.061	0.000	0.000	0.000	0.000
180	A	225	ALA	0	0.017	-0.007	30.527	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	226	LEU	0	-0.028	-0.007	31.476	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	227	LYS	1	0.805	0.907	34.204	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	228	TYR	0	-0.074	-0.076	35.192	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	229	GLU	-1	-0.945	-0.960	36.720	0.048	0.048	0.000	0.000	0.000	0.000
185	A	230	GLY	0	0.006	-0.008	38.300	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	231	PHE	0	-0.102	-0.049	40.672	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	232	PRO	0	-0.013	0.011	42.128	0.000	0.000	0.000	0.000	0.000	0.000
188	A	233	TYR	0	0.022	0.026	39.155	0.000	0.000	0.000	0.000	0.000	0.000
189	A	234	VAL	0	-0.061	-0.035	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	235	PHE	0	-0.021	-0.007	42.150	0.000	0.000	0.000	0.000	0.000	0.000
191	A	236	GLY	0	0.009	0.000	41.971	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	237	GLY	0	-0.046	-0.015	41.832	0.000	0.000	0.000	0.000	0.000	0.000
193	A	238	ALA	0	0.016	-0.011	37.540	0.001	0.001	0.000	0.000	0.000	0.000
194	A	239	SER	0	-0.024	-0.013	38.101	0.002	0.002	0.000	0.000	0.000	0.000
195	A	240	PRO	0	0.068	0.037	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	241	THR	0	-0.077	-0.045	41.058	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	242	THR	0	-0.065	-0.019	42.475	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	243	SER	0	-0.003	-0.008	41.856	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	244	PHE	0	-0.028	-0.022	37.000	0.000	0.000	0.000	0.000	0.000	0.000
200	A	245	ASP	-1	-0.706	-0.796	38.004	0.023	0.023	0.000	0.000	0.000	0.000
201	A	246	OCS	-1	-0.853	-0.930	34.511	0.023	0.023	0.000	0.000	0.000	0.000
202	A	247	SER	0	0.040	0.000	33.040	0.003	0.003	0.000	0.000	0.000	0.000
203	A	248	GLY	0	0.022	0.010	33.558	0.002	0.002	0.000	0.000	0.000	0.000
204	A	249	LEU	0	-0.031	-0.011	32.917	0.003	0.003	0.000	0.000	0.000	0.000
205	A	250	ILE	0	0.004	0.009	28.192	0.005	0.005	0.000	0.000	0.000	0.000
206	A	251	GLN	0	-0.043	-0.031	29.918	0.003	0.003	0.000	0.000	0.000	0.000
207	A	252	TRP	0	-0.031	-0.026	31.334	0.000	0.000	0.000	0.000	0.000	0.000
208	A	253	VAL	0	-0.015	-0.018	28.462	0.003	0.003	0.000	0.000	0.000	0.000
209	A	254	TYR	0	-0.020	-0.042	23.415	0.006	0.006	0.000	0.000	0.000	0.000
210	A	255	ASP	-1	-0.849	-0.895	27.076	0.062	0.062	0.000	0.000	0.000	0.000
211	A	256	LYS	1	0.788	0.889	29.296	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	257	ALA	0	-0.011	0.004	24.676	0.005	0.005	0.000	0.000	0.000	0.000
213	A	258	GLY	0	-0.041	-0.009	24.560	0.010	0.010	0.000	0.000	0.000	0.000
214	A	259	ILE	0	-0.054	-0.031	21.453	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	260	SER	0	-0.030	-0.014	25.319	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	261	LEU	0	0.039	0.018	24.743	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	262	PRO	0	-0.009	-0.003	28.473	0.000	0.000	0.000	0.000	0.000	0.000
218	A	263	ARG	1	0.816	0.897	31.574	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	264	VAL	0	0.006	0.010	34.657	0.002	0.002	0.000	0.000	0.000	0.000
220	A	265	ALA	0	0.085	0.043	32.360	0.000	0.000	0.000	0.000	0.000	0.000
221	A	266	GLN	0	-0.009	-0.028	31.312	0.001	0.001	0.000	0.000	0.000	0.000
222	A	267	ASP	-1	-0.825	-0.927	31.281	0.004	0.004	0.000	0.000	0.000	0.000
223	A	268	GLN	0	-0.087	-0.072	28.573	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	269	TYR	0	0.000	0.018	26.922	0.000	0.000	0.000	0.000	0.000	0.000
225	A	270	ASP	-1	-0.880	-0.935	26.466	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	271	ALA	0	-0.095	-0.038	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	272	THR	0	-0.067	-0.039	22.522	0.004	0.004	0.000	0.000	0.000	0.000
228	A	273	GLN	0	-0.020	-0.021	16.978	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	274	GLU	-1	-0.926	-0.950	20.262	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	275	ILE	0	-0.005	0.016	16.725	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	276	SER	0	-0.064	-0.067	18.007	0.007	0.007	0.000	0.000	0.000	0.000
232	A	277	MET	0	-0.018	-0.041	19.872	0.011	0.011	0.000	0.000	0.000	0.000
233	A	278	GLU	-1	-0.976	-0.979	18.386	0.021	0.021	0.000	0.000	0.000	0.000
234	A	279	GLU	-1	-0.834	-0.870	14.903	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	280	ALA	0	-0.048	-0.012	16.372	0.025	0.025	0.000	0.000	0.000	0.000
236	A	281	GLN	0	-0.029	-0.023	14.975	0.043	0.043	0.000	0.000	0.000	0.000
237	A	282	ALA	0	0.008	0.000	18.829	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	283	GLY	0	-0.020	-0.006	19.974	0.016	0.016	0.000	0.000	0.000	0.000
239	A	284	ASP	-1	-0.772	-0.844	18.587	0.087	0.087	0.000	0.000	0.000	0.000
240	A	285	LEU	0	-0.025	-0.016	21.655	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	286	ILE	0	0.000	0.008	24.624	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	287	PHE	0	0.016	-0.001	25.960	0.000	0.000	0.000	0.000	0.000	0.000
243	A	288	PHE	0	0.021	-0.012	29.745	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	289	HIS	0	0.100	0.065	33.132	0.000	0.000	0.000	0.000	0.000	0.000
245	A	290	SER	0	-0.044	-0.008	35.631	0.001	0.001	0.000	0.000	0.000	0.000
246	A	291	THR	0	-0.032	-0.025	37.060	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	TYR	0	-0.005	-0.012	39.038	0.000	0.000	0.000	0.000	0.000	0.000
248	A	293	ASN	0	-0.047	-0.032	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	294	ALA	0	0.062	0.035	39.551	0.001	0.001	0.000	0.000	0.000	0.000
250	A	295	GLY	0	-0.059	-0.018	41.487	0.000	0.000	0.000	0.000	0.000	0.000
251	A	296	THR	0	-0.055	-0.029	36.562	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	297	TYR	0	-0.027	-0.014	31.605	0.001	0.001	0.000	0.000	0.000	0.000
253	A	298	VAL	0	0.045	0.030	31.330	0.001	0.001	0.000	0.000	0.000	0.000
254	A	299	THR	0	-0.118	-0.060	34.274	0.001	0.001	0.000	0.000	0.000	0.000
255	A	300	HIS	0	-0.011	-0.003	34.551	0.005	0.005	0.000	0.000	0.000	0.000
256	A	301	VAL	0	0.010	0.014	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	302	ALA	0	-0.037	-0.013	29.630	0.001	0.001	0.000	0.000	0.000	0.000
258	A	303	ILE	0	0.013	0.003	25.876	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	304	TYR	0	-0.061	-0.043	21.290	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	305	LEU	0	-0.042	-0.025	24.222	0.010	0.010	0.000	0.000	0.000	0.000
261	A	306	GLU	-1	-0.740	-0.888	19.900	0.136	0.136	0.000	0.000	0.000	0.000
262	A	307	GLY	0	-0.037	0.005	23.391	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	308	ASN	0	-0.007	-0.009	25.282	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	309	ARG	1	0.930	0.983	26.754	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	310	PHE	0	0.056	0.015	27.549	0.004	0.004	0.000	0.000	0.000	0.000
266	A	311	TYR	0	0.016	-0.012	29.544	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	312	HIS	0	-0.036	-0.025	30.907	0.000	0.000	0.000	0.000	0.000	0.000
268	A	313	ALA	0	0.036	0.030	33.561	0.000	0.000	0.000	0.000	0.000	0.000
269	A	314	GLY	0	0.034	0.011	36.856	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.911	-0.950	38.855	0.028	0.028	0.000	0.000	0.000	0.000
271	A	316	PRO	0	-0.054	-0.027	41.696	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	317	ILE	0	-0.058	-0.035	36.424	0.001	0.001	0.000	0.000	0.000	0.000
273	A	318	GLY	0	0.088	0.052	36.179	0.002	0.002	0.000	0.000	0.000	0.000
274	A	319	TYR	0	-0.036	-0.026	30.470	0.003	0.003	0.000	0.000	0.000	0.000
275	A	320	GLY	0	0.012	0.020	33.149	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.846	-0.952	32.465	0.040	0.040	0.000	0.000	0.000	0.000
277	A	322	LEU	0	0.019	0.003	27.337	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	323	SER	0	-0.032	-0.005	31.733	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	324	SER	0	-0.082	-0.030	33.011	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	325	ARG	1	0.835	0.886	36.119	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	326	TYR	0	-0.007	0.002	38.317	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	327	TRP	0	0.039	0.016	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	328	GLN	0	-0.015	-0.009	30.662	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.856	-0.910	34.054	0.000	0.000	0.000	0.000	0.000	0.000
285	A	330	HIS	0	-0.066	-0.047	35.912	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	331	LEU	0	0.006	0.020	28.224	0.000	0.000	0.000	0.000	0.000	0.000
287	A	332	ILE	0	-0.096	-0.025	28.582	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	333	GLY	0	0.020	-0.004	26.211	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	334	ALA	0	0.039	0.022	22.240	0.005	0.005	0.000	0.000	0.000	0.000
290	A	335	ARG	1	0.804	0.895	21.852	0.003	0.003	0.000	0.000	0.000	0.000
291	A	336	ARG	1	0.853	0.911	13.470	-0.107	-0.107	0.000	0.000	0.000	0.000
292	A	337	VAL	0	-0.002	-0.007	19.775	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	338	ILE	0	-0.002	0.004	16.951	0.013	0.013	0.000	0.000	0.000	0.000
294	A	339	HIS	1	0.841	0.922	15.291	-0.183	-0.183	0.000	0.000	0.000	0.000
295	A	340	ASN	0	0.050	0.041	12.853	-0.026	-0.026	0.000	0.000	0.000	0.000

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