FMO DATABASE

FMODB ID: 2JJZR

Calculation Name: 5MII-B-Xray372

Preferred Name:

Target Type:

Ligand Name: o-benzylsulfonyl-serine

ligand 3-letter code: SEB

PDB ID: 5MII

Chain ID: B

ChEMBL ID:

UniProt ID: D5GA36

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	307
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4524917.844102
FMO2-HF: Nuclear repulsion	4409891.534741
FMO2-HF: Total energy	-115026.309361
FMO2-MP2: Total energy	-115368.892659

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(B:34:GLN)

Summations of interaction energy for fragment #1(B:34:GLN)

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.
0.578	3.198	0.003	-1.087	-1.533	0.001

Interaction energy analysis for fragmet #1(B:34:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	B	36	ASP	-1	-0.838	-0.891	3.533	-1.358	0.401	-0.002	-0.859	-0.897	0.000
4	B	37	PRO	0	0.038	-0.007	5.724	0.716	0.716	0.000	0.000	0.000	0.000
5	B	38	ILE	0	0.006	0.014	8.001	0.276	0.276	0.000	0.000	0.000	0.000
6	B	39	THR	0	-0.019	-0.043	7.209	0.232	0.232	0.000	0.000	0.000	0.000
7	B	40	GLN	0	-0.072	-0.037	5.015	1.508	1.615	-0.001	-0.004	-0.101	0.000
8	B	41	ALA	0	0.032	0.025	7.574	0.085	0.085	0.000	0.000	0.000	0.000
9	B	42	TYR	0	-0.010	-0.009	11.250	-0.060	-0.060	0.000	0.000	0.000	0.000
10	B	43	ALA	0	-0.008	-0.017	8.145	-0.029	-0.029	0.000	0.000	0.000	0.000
11	B	44	ASP	-1	-0.833	-0.922	9.715	1.779	1.779	0.000	0.000	0.000	0.000
12	B	45	ALA	0	-0.039	0.006	11.653	-0.144	-0.144	0.000	0.000	0.000	0.000
13	B	46	ILE	0	-0.105	-0.057	11.968	-0.107	-0.107	0.000	0.000	0.000	0.000
14	B	47	SER	0	-0.040	-0.029	12.191	-0.053	-0.053	0.000	0.000	0.000	0.000
15	B	48	SER	0	-0.019	-0.006	13.748	-0.081	-0.081	0.000	0.000	0.000	0.000
16	B	49	ARG	1	0.909	0.961	17.440	-0.761	-0.761	0.000	0.000	0.000	0.000
17	B	50	PRO	0	0.024	0.025	17.821	0.074	0.074	0.000	0.000	0.000	0.000
18	B	51	SER	0	0.022	0.012	18.259	-0.011	-0.011	0.000	0.000	0.000	0.000
19	B	52	LEU	0	-0.002	-0.017	19.646	-0.060	-0.060	0.000	0.000	0.000	0.000
20	B	53	PHE	0	-0.053	-0.024	20.169	-0.054	-0.054	0.000	0.000	0.000	0.000
21	B	54	ALA	0	0.049	0.028	22.774	0.008	0.008	0.000	0.000	0.000	0.000
22	B	55	PHE	0	-0.053	-0.003	25.096	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	56	PRO	0	-0.012	-0.012	28.874	0.006	0.006	0.000	0.000	0.000	0.000
24	B	57	LEU	0	0.020	-0.010	27.001	0.010	0.010	0.000	0.000	0.000	0.000
25	B	58	PRO	0	0.013	0.011	27.868	-0.022	-0.022	0.000	0.000	0.000	0.000
26	B	59	GLU	-1	-0.921	-0.955	30.948	0.193	0.193	0.000	0.000	0.000	0.000
27	B	60	ILE	0	-0.035	-0.011	31.031	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	61	ARG	1	0.828	0.892	28.699	-0.275	-0.275	0.000	0.000	0.000	0.000
29	B	62	ASP	-1	-0.730	-0.849	27.998	0.275	0.275	0.000	0.000	0.000	0.000
30	B	63	GLY	0	-0.026	-0.020	28.224	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	64	TYR	0	-0.030	-0.021	27.303	0.012	0.012	0.000	0.000	0.000	0.000
32	B	65	GLN	0	0.001	-0.001	20.927	0.040	0.040	0.000	0.000	0.000	0.000
33	B	66	SER	0	0.025	0.016	24.459	0.011	0.011	0.000	0.000	0.000	0.000
34	B	67	ASN	0	-0.033	-0.019	26.667	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	68	VAL	0	-0.003	0.012	28.916	-0.017	-0.017	0.000	0.000	0.000	0.000
36	B	69	SER	0	-0.007	-0.028	28.267	0.021	0.021	0.000	0.000	0.000	0.000
37	B	70	ASP	-1	-0.905	-0.953	28.642	0.066	0.066	0.000	0.000	0.000	0.000
38	B	71	PRO	0	-0.022	-0.004	30.401	0.003	0.003	0.000	0.000	0.000	0.000
39	B	72	SER	0	0.028	0.026	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	73	THR	0	-0.034	-0.018	30.863	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	74	GLU	-1	-0.920	-0.947	33.065	0.064	0.064	0.000	0.000	0.000	0.000
42	B	75	PHE	0	-0.027	-0.035	32.148	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	76	THR	0	-0.050	-0.020	37.203	0.004	0.004	0.000	0.000	0.000	0.000
44	B	77	THR	0	0.032	-0.001	37.408	0.007	0.007	0.000	0.000	0.000	0.000
45	B	78	LYS	1	0.909	0.973	39.299	-0.080	-0.080	0.000	0.000	0.000	0.000
46	B	79	ILE	0	0.019	0.003	39.640	0.005	0.005	0.000	0.000	0.000	0.000
47	B	80	LEU	0	-0.046	-0.018	40.540	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	81	SER	0	0.014	0.017	41.145	0.007	0.007	0.000	0.000	0.000	0.000
49	B	82	LEU	0	-0.001	0.000	40.456	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	83	PRO	0	0.002	0.017	43.655	0.006	0.006	0.000	0.000	0.000	0.000
51	B	84	VAL	0	0.008	-0.008	41.953	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	85	GLY	0	0.053	0.019	41.252	0.006	0.006	0.000	0.000	0.000	0.000
53	B	86	PRO	0	-0.013	-0.008	39.580	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	87	THR	0	0.000	0.002	39.794	0.000	0.000	0.000	0.000	0.000	0.000
55	B	88	GLY	0	-0.021	0.001	42.790	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	89	ASN	0	-0.037	-0.029	41.336	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	90	VAL	0	-0.019	0.003	37.310	0.009	0.009	0.000	0.000	0.000	0.000
58	B	91	THR	0	0.013	0.007	37.518	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	92	ALA	0	-0.009	-0.001	36.648	0.009	0.009	0.000	0.000	0.000	0.000
60	B	93	TYR	0	-0.026	-0.018	35.130	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	94	LEU	0	-0.015	0.000	36.203	0.001	0.001	0.000	0.000	0.000	0.000
62	B	95	TYR	0	0.011	-0.004	32.832	0.001	0.001	0.000	0.000	0.000	0.000
63	B	96	LYS	1	0.907	0.941	36.507	-0.064	-0.064	0.000	0.000	0.000	0.000
64	B	97	PRO	0	0.051	0.040	35.823	0.002	0.002	0.000	0.000	0.000	0.000
65	B	98	VAL	0	-0.006	0.005	37.688	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	99	SER	0	-0.028	-0.003	40.339	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	107	ASP	-1	-0.921	-0.969	45.020	0.021	0.021	0.000	0.000	0.000	0.000
68	B	108	LEU	0	-0.078	-0.025	44.261	0.004	0.004	0.000	0.000	0.000	0.000
69	B	109	LEU	0	-0.034	-0.018	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	110	PRO	0	0.034	0.015	36.188	0.003	0.003	0.000	0.000	0.000	0.000
71	B	111	VAL	0	-0.018	-0.008	36.324	0.004	0.004	0.000	0.000	0.000	0.000
72	B	112	ILE	0	0.017	0.015	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	113	ALA	0	0.003	0.015	33.316	0.006	0.006	0.000	0.000	0.000	0.000
74	B	114	TYR	0	-0.080	-0.068	23.695	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	115	PHE	0	0.019	-0.006	28.307	0.000	0.000	0.000	0.000	0.000	0.000
76	B	116	HIS	1	0.879	0.952	25.764	-0.270	-0.270	0.000	0.000	0.000	0.000
77	B	117	GLY	0	0.038	0.042	22.388	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	118	GLY	0	0.034	0.021	21.608	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	119	GLY	0	0.037	0.004	21.869	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	120	TRP	0	-0.003	-0.020	22.843	0.002	0.002	0.000	0.000	0.000	0.000
81	B	121	VAL	0	-0.040	0.009	25.198	-0.027	-0.027	0.000	0.000	0.000	0.000
82	B	122	PHE	0	0.018	0.000	24.048	-0.024	-0.024	0.000	0.000	0.000	0.000
83	B	123	GLY	0	0.025	0.010	26.101	0.002	0.002	0.000	0.000	0.000	0.000
84	B	124	GLY	0	0.028	0.008	26.617	-0.016	-0.016	0.000	0.000	0.000	0.000
85	B	125	PRO	0	-0.013	-0.004	28.697	0.010	0.010	0.000	0.000	0.000	0.000
86	B	126	LYS	1	0.871	0.938	29.802	-0.200	-0.200	0.000	0.000	0.000	0.000
87	B	127	SER	0	-0.037	-0.048	24.675	0.009	0.009	0.000	0.000	0.000	0.000
88	B	128	TYR	0	-0.056	-0.067	21.785	0.019	0.019	0.000	0.000	0.000	0.000
89	B	129	ARG	1	0.958	0.992	25.977	-0.207	-0.207	0.000	0.000	0.000	0.000
90	B	130	GLY	0	0.062	0.051	24.248	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	131	LEU	0	0.022	0.013	21.884	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	132	ILE	0	-0.013	-0.005	24.387	-0.025	-0.025	0.000	0.000	0.000	0.000
93	B	133	THR	0	-0.005	-0.016	27.869	-0.022	-0.022	0.000	0.000	0.000	0.000
94	B	134	ASN	0	0.060	0.028	22.729	-0.039	-0.039	0.000	0.000	0.000	0.000
95	B	135	LEU	0	-0.011	-0.004	25.380	-0.021	-0.021	0.000	0.000	0.000	0.000
96	B	136	ILE	0	-0.008	0.023	27.854	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	137	ARG	1	0.821	0.902	24.547	-0.061	-0.061	0.000	0.000	0.000	0.000
98	B	138	GLU	-1	-0.860	-0.918	25.195	-0.006	-0.006	0.000	0.000	0.000	0.000
99	B	139	SER	0	-0.091	-0.077	28.641	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	140	GLY	0	-0.048	-0.021	30.793	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	141	ALA	0	-0.044	-0.015	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	142	ALA	0	0.019	-0.001	34.379	0.006	0.006	0.000	0.000	0.000	0.000
103	B	143	VAL	0	-0.014	-0.004	30.817	0.002	0.002	0.000	0.000	0.000	0.000
104	B	144	PHE	0	-0.009	-0.011	33.937	0.001	0.001	0.000	0.000	0.000	0.000
105	B	145	PHE	0	0.000	-0.001	28.199	0.008	0.008	0.000	0.000	0.000	0.000
106	B	146	VAL	0	0.027	0.007	32.621	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	147	ASP	-1	-0.887	-0.965	32.216	0.221	0.221	0.000	0.000	0.000	0.000
108	B	148	TYR	0	-0.056	-0.035	26.953	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	149	THR	0	-0.041	-0.021	32.942	0.005	0.005	0.000	0.000	0.000	0.000
110	B	150	LEU	0	-0.010	0.010	28.682	0.004	0.004	0.000	0.000	0.000	0.000
111	B	151	THR	0	-0.006	0.017	28.278	-0.012	-0.012	0.000	0.000	0.000	0.000
112	B	152	PRO	0	0.032	-0.002	30.699	0.013	0.013	0.000	0.000	0.000	0.000
113	B	153	LYS	1	0.921	0.968	33.008	-0.179	-0.179	0.000	0.000	0.000	0.000
114	B	154	VAL	0	-0.021	-0.011	34.003	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	155	ALA	0	0.050	0.011	32.789	0.017	0.017	0.000	0.000	0.000	0.000
116	B	156	TYR	0	-0.053	-0.011	31.350	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	157	PRO	0	0.016	0.005	33.306	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	158	VAL	0	-0.006	-0.026	35.113	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	159	PRO	0	0.036	0.020	31.525	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	160	ASN	0	0.028	-0.010	30.523	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	161	GLU	-1	-0.759	-0.841	33.642	0.112	0.112	0.000	0.000	0.000	0.000
122	B	162	GLN	0	-0.057	-0.035	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	163	CYS	0	-0.047	-0.012	32.671	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	164	TYR	0	0.024	-0.007	35.118	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	165	ALA	0	0.014	-0.006	37.299	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	166	ALA	0	-0.033	-0.011	37.181	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	167	VAL	0	0.018	0.005	35.847	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	168	GLN	0	-0.001	0.001	38.918	-0.014	-0.014	0.000	0.000	0.000	0.000
129	B	169	TRP	0	0.027	0.013	42.379	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	170	LEU	0	-0.010	-0.009	38.367	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	171	LEU	0	-0.024	-0.026	41.136	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	172	GLU	-1	-0.891	-0.929	43.747	0.057	0.057	0.000	0.000	0.000	0.000
133	B	173	HIS	0	-0.018	-0.035	45.837	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	174	GLY	0	0.011	0.001	43.720	0.000	0.000	0.000	0.000	0.000	0.000
135	B	175	GLU	-1	-0.867	-0.933	44.559	0.039	0.039	0.000	0.000	0.000	0.000
136	B	176	LYS	1	0.802	0.920	46.879	-0.060	-0.060	0.000	0.000	0.000	0.000
137	B	177	LEU	0	-0.059	-0.036	43.501	0.001	0.001	0.000	0.000	0.000	0.000
138	B	178	GLY	0	0.001	0.009	44.417	0.002	0.002	0.000	0.000	0.000	0.000
139	B	179	VAL	0	-0.023	-0.004	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	180	ASP	-1	-0.734	-0.851	41.695	0.037	0.037	0.000	0.000	0.000	0.000
141	B	181	PRO	0	-0.033	-0.013	40.778	0.002	0.002	0.000	0.000	0.000	0.000
142	B	182	THR	0	-0.053	-0.042	40.683	0.001	0.001	0.000	0.000	0.000	0.000
143	B	183	ASN	0	-0.060	-0.032	38.478	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	184	MET	0	0.033	0.025	35.539	0.005	0.005	0.000	0.000	0.000	0.000
145	B	185	GLY	0	-0.008	-0.013	32.250	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	186	PHE	0	-0.017	-0.016	30.238	0.006	0.006	0.000	0.000	0.000	0.000
147	B	187	GLY	0	0.023	0.013	26.870	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	188	GLY	0	0.050	0.029	25.295	0.000	0.000	0.000	0.000	0.000	0.000
149	B	189	ASP	-1	-0.761	-0.829	20.220	0.368	0.368	0.000	0.000	0.000	0.000
150	B	190	SEB	0	0.031	0.008	17.570	-0.064	-0.064	0.000	0.000	0.000	0.000
151	B	191	ALA	0	0.015	0.020	20.510	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	192	GLY	0	0.087	0.048	23.676	-0.034	-0.034	0.000	0.000	0.000	0.000
153	B	193	GLY	0	-0.030	-0.018	23.245	-0.034	-0.034	0.000	0.000	0.000	0.000
154	B	194	GLU	-1	-0.754	-0.870	24.270	0.220	0.220	0.000	0.000	0.000	0.000
155	B	195	LEU	0	-0.003	-0.018	25.836	-0.031	-0.031	0.000	0.000	0.000	0.000
156	B	196	SER	0	-0.010	-0.003	27.220	-0.025	-0.025	0.000	0.000	0.000	0.000
157	B	197	SER	0	-0.037	-0.033	26.629	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	198	SER	0	0.004	-0.002	29.183	-0.020	-0.020	0.000	0.000	0.000	0.000
159	B	199	VAL	0	0.001	0.004	31.372	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	200	SER	0	-0.020	0.004	31.310	-0.018	-0.018	0.000	0.000	0.000	0.000
161	B	201	LEU	0	-0.003	0.002	32.692	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	202	LEU	0	-0.015	-0.015	34.565	-0.011	-0.011	0.000	0.000	0.000	0.000
163	B	203	SER	0	-0.045	-0.033	36.890	-0.007	-0.007	0.000	0.000	0.000	0.000
164	B	204	ILE	0	-0.024	0.010	35.123	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	205	LYS	1	0.777	0.868	36.749	-0.109	-0.109	0.000	0.000	0.000	0.000
166	B	206	ARG	1	0.727	0.824	39.907	-0.109	-0.109	0.000	0.000	0.000	0.000
167	B	207	LYS	1	0.894	0.956	42.271	-0.058	-0.058	0.000	0.000	0.000	0.000
168	B	208	THR	0	-0.007	0.001	41.544	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	209	PRO	0	-0.010	-0.014	40.828	0.001	0.001	0.000	0.000	0.000	0.000
170	B	210	LEU	0	0.032	0.028	35.093	0.007	0.007	0.000	0.000	0.000	0.000
171	B	211	PRO	0	-0.028	0.008	33.126	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	212	LYS	1	0.827	0.897	35.196	-0.031	-0.031	0.000	0.000	0.000	0.000
173	B	213	PHE	0	-0.029	-0.026	26.313	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	214	GLN	0	0.070	0.035	27.335	0.022	0.022	0.000	0.000	0.000	0.000
175	B	215	VAL	0	-0.013	-0.011	23.151	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	216	LEU	0	-0.035	-0.014	22.785	0.021	0.021	0.000	0.000	0.000	0.000
177	B	217	ILE	0	0.026	0.001	18.066	-0.012	-0.012	0.000	0.000	0.000	0.000
178	B	218	TYR	0	0.018	0.012	14.613	0.054	0.054	0.000	0.000	0.000	0.000
179	B	219	PRO	0	-0.020	0.005	17.516	0.032	0.032	0.000	0.000	0.000	0.000
180	B	220	ALA	0	0.010	0.019	19.696	0.028	0.028	0.000	0.000	0.000	0.000
181	B	221	THR	0	-0.006	-0.029	21.306	-0.028	-0.028	0.000	0.000	0.000	0.000
182	B	222	ASP	-1	-0.774	-0.881	22.578	0.197	0.197	0.000	0.000	0.000	0.000
183	B	223	LEU	0	-0.002	0.004	22.645	0.035	0.035	0.000	0.000	0.000	0.000
184	B	224	ALA	0	-0.061	-0.021	24.459	0.011	0.011	0.000	0.000	0.000	0.000
185	B	225	CYS	0	-0.054	-0.025	22.437	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	226	GLU	-1	-0.803	-0.868	18.514	0.537	0.537	0.000	0.000	0.000	0.000
187	B	227	SER	0	0.009	-0.011	16.216	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	228	ALA	0	0.007	-0.009	14.668	0.062	0.062	0.000	0.000	0.000	0.000
189	B	229	THR	0	0.016	-0.020	11.179	-0.074	-0.074	0.000	0.000	0.000	0.000
190	B	230	PHE	0	0.020	0.000	11.608	0.255	0.255	0.000	0.000	0.000	0.000
191	B	231	LYS	1	0.855	0.925	13.175	-0.295	-0.295	0.000	0.000	0.000	0.000
192	B	232	GLU	-1	-0.853	-0.900	7.495	0.767	0.767	0.000	0.000	0.000	0.000
193	B	233	PHE	0	0.025	0.010	4.669	0.272	0.417	-0.001	-0.005	-0.138	0.000
194	B	234	PRO	0	0.024	0.029	8.880	0.018	0.018	0.000	0.000	0.000	0.000
195	B	235	ASN	0	0.010	-0.026	10.000	-0.273	-0.273	0.000	0.000	0.000	0.000
196	B	236	GLY	0	-0.004	0.003	6.767	0.187	0.187	0.000	0.000	0.000	0.000
197	B	237	PRO	0	0.036	0.012	5.464	-0.570	-0.570	0.000	0.000	0.000	0.000
198	B	238	GLY	0	0.005	0.002	8.529	0.013	0.013	0.000	0.000	0.000	0.000
199	B	239	LEU	0	-0.049	-0.019	11.079	-0.330	-0.330	0.000	0.000	0.000	0.000
200	B	240	THR	0	-0.019	-0.017	11.865	0.135	0.135	0.000	0.000	0.000	0.000
201	B	241	THR	0	-0.010	-0.023	13.691	-0.178	-0.178	0.000	0.000	0.000	0.000
202	B	242	ASP	-1	-0.866	-0.935	15.513	0.605	0.605	0.000	0.000	0.000	0.000
203	B	243	GLU	-1	-0.831	-0.900	15.804	0.923	0.923	0.000	0.000	0.000	0.000
204	B	244	ILE	0	-0.018	-0.007	15.079	-0.089	-0.089	0.000	0.000	0.000	0.000
205	B	245	ARG	1	0.824	0.899	18.224	-0.682	-0.682	0.000	0.000	0.000	0.000
206	B	246	PHE	0	0.024	0.021	21.686	-0.057	-0.057	0.000	0.000	0.000	0.000
207	B	247	ALA	0	0.024	0.015	22.106	-0.046	-0.046	0.000	0.000	0.000	0.000
208	B	248	ALA	0	0.027	0.015	23.390	-0.043	-0.043	0.000	0.000	0.000	0.000
209	B	249	SER	0	-0.093	-0.034	25.074	-0.043	-0.043	0.000	0.000	0.000	0.000
210	B	250	LEU	0	0.013	0.001	26.674	-0.030	-0.030	0.000	0.000	0.000	0.000
211	B	251	PHE	0	-0.007	0.002	27.307	-0.024	-0.024	0.000	0.000	0.000	0.000
212	B	252	THR	0	-0.023	-0.022	28.008	-0.023	-0.023	0.000	0.000	0.000	0.000
213	B	253	PRO	0	0.030	0.028	29.973	0.008	0.008	0.000	0.000	0.000	0.000
214	B	254	ASP	-1	-0.810	-0.887	32.018	0.166	0.166	0.000	0.000	0.000	0.000
215	B	255	PRO	0	0.014	-0.009	29.956	0.004	0.004	0.000	0.000	0.000	0.000
216	B	256	LYS	1	0.861	0.910	30.866	-0.149	-0.149	0.000	0.000	0.000	0.000
217	B	257	SER	0	0.002	-0.005	32.683	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	258	ARG	1	0.846	0.927	26.337	-0.298	-0.298	0.000	0.000	0.000	0.000
219	B	259	LEU	0	-0.006	0.003	29.152	0.003	0.003	0.000	0.000	0.000	0.000
220	B	260	GLU	-1	-0.836	-0.877	31.256	0.142	0.142	0.000	0.000	0.000	0.000
221	B	261	ASP	-1	-0.801	-0.888	31.380	0.128	0.128	0.000	0.000	0.000	0.000
222	B	262	VAL	0	0.000	0.001	31.475	0.004	0.004	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.030	0.034	29.766	0.009	0.009	0.000	0.000	0.000	0.000
224	B	264	SER	0	-0.034	-0.025	27.189	0.033	0.033	0.000	0.000	0.000	0.000
225	B	265	PRO	0	0.047	0.026	27.110	-0.016	-0.016	0.000	0.000	0.000	0.000
226	B	266	GLY	0	-0.005	-0.016	25.877	-0.018	-0.018	0.000	0.000	0.000	0.000
227	B	267	ARG	1	0.745	0.831	26.139	-0.208	-0.208	0.000	0.000	0.000	0.000
228	B	268	ALA	0	0.025	0.028	29.760	-0.010	-0.010	0.000	0.000	0.000	0.000
229	B	269	SER	0	0.057	0.026	32.276	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	270	ASP	-1	-0.716	-0.868	32.745	0.048	0.048	0.000	0.000	0.000	0.000
231	B	271	GLU	-1	-0.896	-0.927	34.706	0.046	0.046	0.000	0.000	0.000	0.000
232	B	272	ASP	-1	-0.821	-0.923	35.782	0.072	0.072	0.000	0.000	0.000	0.000
233	B	273	LEU	0	-0.012	-0.007	29.189	0.000	0.000	0.000	0.000	0.000	0.000
234	B	274	ALA	0	-0.015	-0.002	32.672	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	275	LYS	1	0.750	0.862	34.544	-0.061	-0.061	0.000	0.000	0.000	0.000
236	B	276	PHE	0	-0.009	-0.016	29.187	0.007	0.007	0.000	0.000	0.000	0.000
237	B	277	PRO	0	0.015	0.032	31.277	-0.010	-0.010	0.000	0.000	0.000	0.000
238	B	278	GLU	-1	-0.803	-0.878	29.368	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	279	THR	0	-0.043	-0.035	25.076	0.015	0.015	0.000	0.000	0.000	0.000
240	B	280	LEU	0	-0.044	-0.014	21.258	-0.023	-0.023	0.000	0.000	0.000	0.000
241	B	281	ILE	0	-0.008	-0.004	19.101	0.027	0.027	0.000	0.000	0.000	0.000
242	B	282	VAL	0	0.003	0.006	16.109	-0.043	-0.043	0.000	0.000	0.000	0.000
243	B	283	VAL	0	-0.016	-0.011	13.294	0.073	0.073	0.000	0.000	0.000	0.000
244	B	284	ALA	0	0.035	0.023	10.745	-0.152	-0.152	0.000	0.000	0.000	0.000
245	B	285	GLU	-1	-0.869	-0.937	5.554	-0.986	-0.986	0.000	0.000	0.000	0.000
246	B	286	VAL	0	0.010	0.013	3.720	-0.473	0.021	0.009	-0.127	-0.376	0.001
247	B	287	ASP	-1	-0.741	-0.881	6.688	0.984	0.984	0.000	0.000	0.000	0.000
248	B	288	PRO	0	0.059	0.037	9.863	-0.258	-0.258	0.000	0.000	0.000	0.000
249	B	289	ILE	0	-0.049	-0.011	12.018	-0.230	-0.230	0.000	0.000	0.000	0.000
250	B	290	ARG	1	0.804	0.906	8.763	-0.943	-0.943	0.000	0.000	0.000	0.000
251	B	291	GLN	0	-0.083	-0.064	13.729	-0.121	-0.121	0.000	0.000	0.000	0.000
252	B	292	GLN	0	0.071	0.050	15.922	-0.124	-0.124	0.000	0.000	0.000	0.000
253	B	293	GLY	0	0.072	0.033	18.015	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	294	GLU	-1	-0.807	-0.884	13.516	0.041	0.041	0.000	0.000	0.000	0.000
255	B	295	ASP	-1	-0.851	-0.925	18.312	0.111	0.111	0.000	0.000	0.000	0.000
256	B	296	PHE	0	-0.033	-0.012	21.107	-0.029	-0.029	0.000	0.000	0.000	0.000
257	B	297	GLY	0	0.062	0.016	21.768	-0.022	-0.022	0.000	0.000	0.000	0.000
258	B	298	ARG	1	0.858	0.912	16.406	-0.061	-0.061	0.000	0.000	0.000	0.000
259	B	299	ARG	1	0.765	0.883	23.734	-0.105	-0.105	0.000	0.000	0.000	0.000
260	B	300	LEU	0	0.020	0.005	25.926	-0.009	-0.009	0.000	0.000	0.000	0.000
261	B	301	GLN	0	-0.041	-0.025	22.890	-0.013	-0.013	0.000	0.000	0.000	0.000
262	B	302	LYS	1	0.817	0.911	27.548	-0.030	-0.030	0.000	0.000	0.000	0.000
263	B	303	LEU	0	-0.112	-0.051	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
264	B	304	GLY	0	0.017	0.020	31.171	0.001	0.001	0.000	0.000	0.000	0.000
265	B	305	VAL	0	-0.010	0.014	29.647	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	306	ARG	1	0.810	0.884	29.506	0.019	0.019	0.000	0.000	0.000	0.000
267	B	307	ALA	0	0.075	0.029	25.254	0.011	0.011	0.000	0.000	0.000	0.000
268	B	308	ALA	0	-0.045	-0.008	22.761	-0.019	-0.019	0.000	0.000	0.000	0.000
269	B	309	ILE	0	0.007	0.008	17.697	0.027	0.027	0.000	0.000	0.000	0.000
270	B	310	ILE	0	-0.008	-0.001	15.334	-0.048	-0.048	0.000	0.000	0.000	0.000
271	B	311	ARG	1	0.836	0.900	8.890	0.174	0.174	0.000	0.000	0.000	0.000
272	B	312	VAL	0	-0.018	-0.002	10.372	-0.157	-0.157	0.000	0.000	0.000	0.000
273	B	313	LEU	0	-0.007	-0.014	5.994	0.273	0.273	0.000	0.000	0.000	0.000
274	B	314	GLY	0	0.003	0.014	4.435	-0.321	-0.209	-0.001	-0.086	-0.025	0.000
275	B	315	THR	0	-0.006	-0.010	5.263	0.665	0.668	-0.001	-0.006	0.004	0.000
276	B	316	ILE	0	0.036	0.019	6.917	0.359	0.359	0.000	0.000	0.000	0.000
277	B	317	HIS	0	-0.050	-0.055	9.365	-0.523	-0.523	0.000	0.000	0.000	0.000
278	B	318	GLY	0	0.045	0.015	12.560	0.065	0.065	0.000	0.000	0.000	0.000
279	B	319	PHE	0	-0.008	-0.006	12.322	-0.110	-0.110	0.000	0.000	0.000	0.000
280	B	320	ALA	0	0.016	0.005	14.628	-0.082	-0.082	0.000	0.000	0.000	0.000
281	B	321	SER	0	-0.042	-0.027	18.164	-0.032	-0.032	0.000	0.000	0.000	0.000
282	B	322	ILE	0	-0.025	0.014	15.267	-0.023	-0.023	0.000	0.000	0.000	0.000
283	B	323	ASP	-1	-0.854	-0.944	17.471	0.278	0.278	0.000	0.000	0.000	0.000
284	B	324	VAL	0	-0.029	-0.023	14.789	-0.030	-0.030	0.000	0.000	0.000	0.000
285	B	325	LEU	0	-0.003	-0.003	11.157	-0.030	-0.030	0.000	0.000	0.000	0.000
286	B	326	SER	0	-0.005	0.010	14.268	-0.086	-0.086	0.000	0.000	0.000	0.000
287	B	327	GLU	-1	-0.928	-0.968	16.687	0.024	0.024	0.000	0.000	0.000	0.000
288	B	328	ALA	0	-0.035	0.004	11.160	-0.070	-0.070	0.000	0.000	0.000	0.000
289	B	329	PRO	0	0.020	-0.008	10.974	0.000	0.000	0.000	0.000	0.000	0.000
290	B	330	GLY	0	0.016	0.009	11.619	0.016	0.016	0.000	0.000	0.000	0.000
291	B	331	ALA	0	0.021	0.011	12.599	0.052	0.052	0.000	0.000	0.000	0.000
292	B	332	LYS	1	0.908	0.950	14.645	0.055	0.055	0.000	0.000	0.000	0.000
293	B	333	ALA	0	0.032	0.023	15.908	0.013	0.013	0.000	0.000	0.000	0.000
294	B	334	THR	0	-0.041	-0.040	15.401	0.044	0.044	0.000	0.000	0.000	0.000
295	B	335	ILE	0	-0.005	0.010	17.970	0.025	0.025	0.000	0.000	0.000	0.000
296	B	336	GLU	-1	-0.818	-0.900	20.267	-0.049	-0.049	0.000	0.000	0.000	0.000
297	B	337	LEU	0	-0.051	-0.019	19.779	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	338	ILE	0	-0.007	-0.011	20.257	0.003	0.003	0.000	0.000	0.000	0.000
299	B	339	GLY	0	0.037	0.024	23.652	0.004	0.004	0.000	0.000	0.000	0.000
300	B	340	TYR	0	0.055	0.016	25.423	-0.006	-0.006	0.000	0.000	0.000	0.000
301	B	341	LYS	1	0.824	0.901	24.973	0.009	0.009	0.000	0.000	0.000	0.000
302	B	342	PHE	0	0.011	0.001	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	343	LYS	1	0.970	1.010	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	344	LYS	1	0.883	0.941	29.829	0.047	0.047	0.000	0.000	0.000	0.000
305	B	345	ALA	0	-0.052	-0.026	31.109	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	346	LEU	0	-0.026	0.010	32.889	0.001	0.001	0.000	0.000	0.000	0.000
307	B	347	HIS	1	0.950	0.994	35.352	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:GLN)