FMO DATABASE

FMODB ID: 4312N

Calculation Name: 4A8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4A8J

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4013833.757218
FMO2-HF: Nuclear repulsion	3904629.551515
FMO2-HF: Total energy	-109204.205702
FMO2-MP2: Total energy	-109524.537907

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:67:GLY)

Summations of interaction energy for fragment #1(A:67: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.
-11.438	-9.414	7.464	-4.555	-4.932	-0.033

Interaction energy analysis for fragmet #1(A:67:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.003

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	69	ASP	-1	-0.808	-0.883	3.870	-1.051	0.087	-0.011	-0.585	-0.541	0.001
4	A	70	SER	0	-0.023	-0.019	7.089	-0.104	-0.104	0.000	0.000	0.000	0.000
5	A	71	SER	0	-0.122	-0.075	8.758	0.137	0.137	0.000	0.000	0.000	0.000
6	A	72	HIS	0	-0.011	0.001	8.131	0.118	0.118	0.000	0.000	0.000	0.000
7	A	73	VAL	0	0.001	-0.008	10.380	0.000	0.000	0.000	0.000	0.000	0.000
8	A	74	GLY	0	0.011	0.009	12.197	0.052	0.052	0.000	0.000	0.000	0.000
9	A	75	VAL	0	-0.050	-0.018	7.866	0.013	0.013	0.000	0.000	0.000	0.000
10	A	76	ARG	1	0.873	0.947	11.160	0.334	0.334	0.000	0.000	0.000	0.000
11	A	77	PRO	0	0.047	0.017	12.325	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	78	SER	0	0.000	-0.003	14.036	0.055	0.055	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.047	-0.040	16.296	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	80	ALA	0	0.010	0.021	19.195	0.016	0.016	0.000	0.000	0.000	0.000
15	A	81	THR	0	-0.036	-0.049	15.809	0.009	0.009	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.011	0.001	15.298	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	83	GLN	0	0.016	0.039	11.494	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	84	PRO	0	0.057	0.025	7.150	0.064	0.064	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.029	0.000	9.716	0.082	0.082	0.000	0.000	0.000	0.000
20	A	86	THR	0	0.006	-0.015	11.211	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	87	SER	0	-0.011	-0.007	13.196	0.052	0.052	0.000	0.000	0.000	0.000
22	A	88	THR	0	-0.021	-0.065	16.703	0.009	0.009	0.000	0.000	0.000	0.000
23	A	89	GLY	0	0.008	-0.002	18.915	0.019	0.019	0.000	0.000	0.000	0.000
24	A	90	SER	0	-0.031	-0.015	21.069	0.013	0.013	0.000	0.000	0.000	0.000
25	A	91	ALA	0	0.058	0.027	22.913	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	92	ASP	-1	-0.820	-0.901	23.952	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	93	LEU	0	0.040	0.010	22.325	0.000	0.000	0.000	0.000	0.000	0.000
28	A	94	ASP	-1	-0.752	-0.825	19.580	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	95	SER	0	-0.044	-0.028	21.333	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	96	ILE	0	0.017	0.015	24.078	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.025	-0.021	19.023	0.003	0.003	0.000	0.000	0.000	0.000
32	A	98	GLY	0	-0.004	-0.005	21.401	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	99	HIS	0	-0.027	-0.004	17.008	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	100	MET	0	-0.012	-0.007	17.932	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.017	0.024	16.520	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	102	LEU	0	0.004	0.009	14.644	0.020	0.020	0.000	0.000	0.000	0.000
37	A	103	PRO	0	-0.034	-0.018	12.878	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	104	LEU	0	-0.003	-0.016	6.518	0.047	0.047	0.000	0.000	0.000	0.000
39	A	105	GLY	0	0.063	0.043	9.613	0.015	0.015	0.000	0.000	0.000	0.000
40	A	106	ASN	0	-0.114	-0.052	10.559	0.068	0.068	0.000	0.000	0.000	0.000
41	A	107	SER	0	0.015	-0.015	14.184	0.008	0.008	0.000	0.000	0.000	0.000
42	A	108	VAL	0	-0.023	0.000	16.999	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.021	0.004	20.344	0.010	0.010	0.000	0.000	0.000	0.000
44	A	110	VAL	0	-0.014	-0.019	23.648	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.737	-0.834	26.213	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.753	-0.851	29.592	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.033	-0.022	32.769	0.006	0.006	0.000	0.000	0.000	0.000
48	A	114	SER	0	-0.042	-0.030	36.412	0.000	0.000	0.000	0.000	0.000	0.000
49	A	115	THR	0	-0.010	-0.018	37.830	0.001	0.001	0.000	0.000	0.000	0.000
50	A	116	THR	0	-0.069	-0.037	36.059	0.002	0.002	0.000	0.000	0.000	0.000
51	A	117	GLU	-1	-0.814	-0.908	32.031	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	118	PHE	0	0.008	0.006	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	119	HIS	0	0.009	0.019	27.967	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	120	SER	0	-0.036	-0.029	27.008	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	121	ILE	0	-0.034	-0.016	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.035	0.016	24.677	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	123	GLY	0	0.060	0.032	22.484	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	124	LYS	1	0.837	0.909	22.051	0.022	0.022	0.000	0.000	0.000	0.000
59	A	125	LEU	0	-0.012	-0.002	22.849	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	126	PHE	0	0.035	0.031	15.372	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.002	-0.005	17.814	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.004	-0.005	18.511	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	129	GLN	0	0.047	0.012	17.169	0.007	0.007	0.000	0.000	0.000	0.000
64	A	130	GLY	0	0.037	0.019	15.122	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.026	-0.016	15.578	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	132	VAL	0	-0.022	-0.012	18.060	0.007	0.007	0.000	0.000	0.000	0.000
67	A	133	HIS	0	-0.050	-0.019	13.930	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.037	-0.027	14.412	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.706	0.826	15.437	0.049	0.049	0.000	0.000	0.000	0.000
70	A	136	ILE	0	-0.061	-0.026	16.701	0.011	0.011	0.000	0.000	0.000	0.000
71	A	145	ARG	1	0.910	0.939	15.928	0.175	0.175	0.000	0.000	0.000	0.000
72	A	146	ASN	0	-0.002	-0.008	9.335	0.000	0.000	0.000	0.000	0.000	0.000
73	A	147	GLY	0	0.084	0.031	11.766	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.860	-0.896	9.775	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	149	THR	0	-0.045	-0.037	9.749	-0.148	-0.148	0.000	0.000	0.000	0.000
76	A	150	HIS	0	-0.079	-0.022	11.479	0.079	0.079	0.000	0.000	0.000	0.000
77	A	151	VAL	0	-0.009	0.001	12.837	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	152	ILE	0	-0.003	-0.004	13.052	0.030	0.030	0.000	0.000	0.000	0.000
79	A	153	VAL	0	-0.007	-0.004	16.807	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	154	LEU	0	-0.007	0.005	20.404	0.011	0.011	0.000	0.000	0.000	0.000
81	A	155	SER	0	0.046	-0.004	22.299	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	156	LEU	0	0.017	-0.009	25.810	0.007	0.007	0.000	0.000	0.000	0.000
83	A	157	ASN	0	-0.009	-0.005	28.476	0.004	0.004	0.000	0.000	0.000	0.000
84	A	158	GLN	0	0.026	-0.005	26.765	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	159	MET	0	-0.007	0.000	27.798	0.001	0.001	0.000	0.000	0.000	0.000
86	A	160	PHE	0	0.047	0.032	22.208	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	161	ALA	0	0.009	-0.009	24.047	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	162	LYS	1	0.901	0.938	25.255	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.857	-0.920	28.383	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	164	LEU	0	-0.036	0.004	22.132	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	165	PRO	0	0.001	0.007	25.271	0.004	0.004	0.000	0.000	0.000	0.000
92	A	166	GLY	0	0.031	0.024	25.849	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	167	ILE	0	-0.015	-0.019	23.513	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	168	TYR	0	-0.006	-0.002	27.375	0.009	0.009	0.000	0.000	0.000	0.000
95	A	234	TYR	0	0.048	0.006	15.759	0.016	0.016	0.000	0.000	0.000	0.000
96	A	235	LYS	1	0.886	0.924	18.759	0.150	0.150	0.000	0.000	0.000	0.000
97	A	236	ASP	-1	-0.775	-0.861	18.796	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	237	TYR	0	0.003	-0.002	13.796	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	238	ASN	0	-0.051	-0.040	17.130	0.004	0.004	0.000	0.000	0.000	0.000
100	A	239	HIS	0	-0.029	-0.005	19.476	0.007	0.007	0.000	0.000	0.000	0.000
101	A	240	GLN	0	0.054	0.035	23.083	0.009	0.009	0.000	0.000	0.000	0.000
102	A	241	PHE	0	0.015	0.001	21.563	0.008	0.008	0.000	0.000	0.000	0.000
103	A	242	ASP	-1	-0.732	-0.834	26.989	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	243	ILE	0	0.051	0.022	28.992	0.004	0.004	0.000	0.000	0.000	0.000
105	A	244	THR	0	-0.080	-0.047	31.411	0.006	0.006	0.000	0.000	0.000	0.000
106	A	245	THR	0	-0.035	-0.008	30.644	0.003	0.003	0.000	0.000	0.000	0.000
107	A	246	ARG	1	0.872	0.914	29.089	0.026	0.026	0.000	0.000	0.000	0.000
108	A	247	LEU	0	0.002	0.011	22.682	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	248	MET	0	-0.032	0.006	26.652	0.009	0.009	0.000	0.000	0.000	0.000
110	A	249	PRO	0	0.032	0.009	25.547	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	250	ALA	0	0.045	0.019	25.757	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	251	PRO	0	0.004	0.008	21.363	0.003	0.003	0.000	0.000	0.000	0.000
113	A	252	ILE	0	-0.019	-0.001	21.113	0.007	0.007	0.000	0.000	0.000	0.000
114	A	253	ALA	0	0.040	0.009	20.623	0.000	0.000	0.000	0.000	0.000	0.000
115	A	254	SER	0	0.014	0.011	17.443	0.009	0.009	0.000	0.000	0.000	0.000
116	A	255	GLU	-1	-0.763	-0.856	16.025	0.009	0.009	0.000	0.000	0.000	0.000
117	A	256	LEU	0	-0.018	-0.006	16.539	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	257	THR	0	0.003	-0.006	17.240	0.012	0.012	0.000	0.000	0.000	0.000
119	A	258	PHE	0	-0.030	-0.009	19.390	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	259	ILE	0	-0.010	-0.008	18.255	0.014	0.014	0.000	0.000	0.000	0.000
121	A	260	ALA	0	0.050	0.027	22.610	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	261	PRO	0	0.026	0.006	25.846	0.007	0.007	0.000	0.000	0.000	0.000
123	A	262	THR	0	0.008	-0.004	26.700	0.000	0.000	0.000	0.000	0.000	0.000
124	A	263	GLN	0	-0.058	-0.011	24.022	0.006	0.006	0.000	0.000	0.000	0.000
125	A	264	PRO	0	0.066	0.021	27.554	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	265	VAL	0	0.076	0.046	23.840	0.010	0.010	0.000	0.000	0.000	0.000
127	A	266	SER	0	0.016	0.003	23.065	0.007	0.007	0.000	0.000	0.000	0.000
128	A	267	THR	0	-0.022	-0.009	22.393	0.017	0.017	0.000	0.000	0.000	0.000
129	A	268	ILE	0	0.025	0.019	20.796	0.016	0.016	0.000	0.000	0.000	0.000
130	A	269	LEU	0	0.005	0.005	18.379	0.014	0.014	0.000	0.000	0.000	0.000
131	A	270	SER	0	-0.012	0.007	17.369	0.038	0.038	0.000	0.000	0.000	0.000
132	A	271	GLN	0	0.015	-0.001	17.513	0.028	0.028	0.000	0.000	0.000	0.000
133	A	272	ILE	0	0.043	0.033	14.015	0.024	0.024	0.000	0.000	0.000	0.000
134	A	273	GLU	-1	-0.725	-0.831	12.251	0.413	0.413	0.000	0.000	0.000	0.000
135	A	274	GLN	0	-0.018	-0.011	12.549	0.092	0.092	0.000	0.000	0.000	0.000
136	A	275	THR	0	-0.016	-0.013	13.686	0.059	0.059	0.000	0.000	0.000	0.000
137	A	276	ILE	0	0.027	0.026	7.978	0.020	0.020	0.000	0.000	0.000	0.000
138	A	277	LYS	1	0.873	0.937	8.713	-0.360	-0.360	0.000	0.000	0.000	0.000
139	A	278	ARG	1	0.879	0.924	10.345	-0.175	-0.175	0.000	0.000	0.000	0.000
140	A	279	ASN	0	-0.027	-0.015	10.021	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	280	ASP	-1	-0.819	-0.908	7.008	1.903	1.903	0.000	0.000	0.000	0.000
142	A	281	LYS	1	0.893	0.947	4.425	-2.445	-2.236	-0.001	-0.047	-0.161	0.000
143	A	282	LYS	1	0.868	0.967	5.515	-1.021	-1.021	0.000	0.000	0.000	0.000
144	A	283	LEU	0	0.022	0.022	6.287	0.030	0.030	0.000	0.000	0.000	0.000
145	A	284	ILE	0	-0.061	-0.042	7.805	0.190	0.190	0.000	0.000	0.000	0.000
146	A	285	ARG	1	0.822	0.901	10.037	0.193	0.193	0.000	0.000	0.000	0.000
147	A	286	ILE	0	0.023	0.013	13.053	0.031	0.031	0.000	0.000	0.000	0.000
148	A	287	VAL	0	-0.010	-0.011	15.574	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	288	ILE	0	-0.004	-0.011	19.197	0.016	0.016	0.000	0.000	0.000	0.000
150	A	289	PRO	0	-0.016	0.005	22.278	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	290	SER	0	-0.035	-0.043	25.360	0.006	0.006	0.000	0.000	0.000	0.000
152	A	291	LEU	0	-0.014	-0.007	24.418	0.006	0.006	0.000	0.000	0.000	0.000
153	A	292	LEU	0	-0.031	-0.027	27.614	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	293	HIS	0	0.087	0.052	30.742	0.002	0.002	0.000	0.000	0.000	0.000
155	A	294	PRO	0	0.042	-0.002	32.884	0.004	0.004	0.000	0.000	0.000	0.000
156	A	295	ALA	0	-0.038	0.002	35.437	0.002	0.002	0.000	0.000	0.000	0.000
157	A	296	MET	0	-0.085	-0.016	29.155	0.003	0.003	0.000	0.000	0.000	0.000
158	A	297	TYR	0	0.017	0.007	26.154	0.007	0.007	0.000	0.000	0.000	0.000
159	A	298	PRO	0	0.036	0.022	31.242	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	299	PRO	0	0.053	0.002	33.892	0.000	0.000	0.000	0.000	0.000	0.000
161	A	300	LYS	1	0.812	0.909	32.598	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	301	MET	0	-0.027	-0.012	27.644	0.001	0.001	0.000	0.000	0.000	0.000
163	A	302	PHE	0	0.006	-0.010	30.925	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	303	GLU	-1	-0.844	-0.900	33.461	0.026	0.026	0.000	0.000	0.000	0.000
165	A	304	SER	0	0.009	-0.014	31.435	0.002	0.002	0.000	0.000	0.000	0.000
166	A	305	SER	0	-0.018	-0.019	29.775	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	306	GLU	-1	-0.867	-0.909	28.360	0.050	0.050	0.000	0.000	0.000	0.000
168	A	307	ILE	0	0.055	0.026	26.104	0.004	0.004	0.000	0.000	0.000	0.000
169	A	308	ILE	0	-0.010	-0.007	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	309	GLY	0	0.055	0.039	24.600	0.000	0.000	0.000	0.000	0.000	0.000
171	A	310	LEU	0	-0.030	-0.024	21.387	0.009	0.009	0.000	0.000	0.000	0.000
172	A	311	MET	0	-0.021	-0.014	20.987	0.002	0.002	0.000	0.000	0.000	0.000
173	A	312	HIS	0	0.035	0.019	20.208	0.003	0.003	0.000	0.000	0.000	0.000
174	A	313	GLY	0	0.025	0.012	19.068	0.003	0.003	0.000	0.000	0.000	0.000
175	A	314	VAL	0	-0.015	-0.028	16.254	0.019	0.019	0.000	0.000	0.000	0.000
176	A	315	ARG	1	0.868	0.925	15.339	0.058	0.058	0.000	0.000	0.000	0.000
177	A	316	SER	0	-0.021	-0.011	15.105	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	317	LEU	0	-0.048	-0.030	12.577	0.014	0.014	0.000	0.000	0.000	0.000
179	A	318	VAL	0	-0.017	-0.009	10.777	0.035	0.035	0.000	0.000	0.000	0.000
180	A	319	LYS	1	0.813	0.892	10.394	0.091	0.091	0.000	0.000	0.000	0.000
181	A	320	LYS	1	0.840	0.914	10.420	-0.331	-0.331	0.000	0.000	0.000	0.000
182	A	321	TYR	0	-0.065	-0.059	6.392	0.101	0.101	0.000	0.000	0.000	0.000
183	A	322	TYR	0	0.020	-0.027	5.771	0.168	0.168	0.000	0.000	0.000	0.000
184	A	323	GLU	-1	-0.867	-0.911	2.096	-7.973	-7.455	5.857	-3.043	-3.332	-0.035
185	A	324	ARG	1	0.786	0.894	2.405	-2.031	-1.851	1.620	-0.878	-0.922	0.001
186	A	325	VAL	0	-0.029	-0.002	5.186	0.032	0.011	-0.001	-0.002	0.024	0.000
187	A	326	VAL	0	-0.018	0.010	8.666	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	327	LEU	0	-0.031	-0.016	12.176	0.039	0.039	0.000	0.000	0.000	0.000
189	A	328	PHE	0	0.037	0.027	15.725	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	329	ALA	0	-0.001	-0.007	19.128	0.017	0.017	0.000	0.000	0.000	0.000
191	A	330	SER	0	-0.014	-0.023	22.377	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	331	ILE	0	-0.008	-0.003	26.035	0.007	0.007	0.000	0.000	0.000	0.000
193	A	332	SER	0	0.076	0.041	29.421	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	333	ILE	0	-0.032	-0.029	31.715	0.003	0.003	0.000	0.000	0.000	0.000
195	A	334	ASP	-1	-0.822	-0.902	34.150	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	335	ILE	0	-0.024	-0.008	35.195	0.002	0.002	0.000	0.000	0.000	0.000
197	A	336	ILE	0	-0.055	-0.015	32.325	0.003	0.003	0.000	0.000	0.000	0.000
198	A	337	THR	0	0.006	0.005	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	338	PRO	0	0.076	0.016	35.618	0.000	0.000	0.000	0.000	0.000	0.000
200	A	339	PRO	0	0.023	0.001	34.854	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	340	LEU	0	0.027	0.021	30.505	0.000	0.000	0.000	0.000	0.000	0.000
202	A	341	LEU	0	0.030	0.020	30.553	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	342	VAL	0	-0.018	-0.016	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	343	LEU	0	-0.005	-0.001	29.140	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	344	LEU	0	0.000	-0.004	26.513	0.000	0.000	0.000	0.000	0.000	0.000
206	A	345	ARG	1	0.827	0.869	25.243	0.032	0.032	0.000	0.000	0.000	0.000
207	A	346	ASN	0	-0.027	-0.003	24.931	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	347	MET	0	-0.051	-0.010	21.810	0.002	0.002	0.000	0.000	0.000	0.000
209	A	348	PHE	0	0.019	0.013	20.176	0.002	0.002	0.000	0.000	0.000	0.000
210	A	349	ASP	-1	-0.782	-0.850	16.803	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	350	SER	0	-0.024	-0.022	19.946	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	351	VAL	0	0.006	-0.005	22.169	0.007	0.007	0.000	0.000	0.000	0.000
213	A	352	ILE	0	0.019	0.014	24.774	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	353	ASN	0	-0.048	-0.034	27.481	0.005	0.005	0.000	0.000	0.000	0.000
215	A	354	LEU	0	0.004	0.013	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	355	GLU	-1	-0.792	-0.886	32.875	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	356	PRO	0	-0.011	-0.003	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	357	PHE	0	-0.002	0.003	38.565	0.001	0.001	0.000	0.000	0.000	0.000
219	A	358	ASN	0	0.020	-0.001	41.976	0.001	0.001	0.000	0.000	0.000	0.000
220	A	359	GLN	0	-0.019	-0.013	44.929	0.000	0.000	0.000	0.000	0.000	0.000
221	A	360	GLU	-1	-0.851	-0.910	48.026	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	361	MET	0	0.011	0.006	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	362	THR	0	0.003	-0.008	44.630	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	363	GLU	-1	-0.803	-0.892	46.212	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	364	PHE	0	-0.072	-0.033	47.794	0.000	0.000	0.000	0.000	0.000	0.000
226	A	365	LEU	0	0.015	0.003	43.132	0.000	0.000	0.000	0.000	0.000	0.000
227	A	366	GLU	-1	-0.955	-0.973	47.294	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	367	ARG	1	0.816	0.895	48.892	0.022	0.022	0.000	0.000	0.000	0.000
229	A	368	VAL	0	-0.046	-0.012	49.358	0.001	0.001	0.000	0.000	0.000	0.000
230	A	369	TYR	0	-0.029	-0.026	44.550	0.000	0.000	0.000	0.000	0.000	0.000
231	A	370	LYS	1	1.004	1.013	49.005	0.022	0.022	0.000	0.000	0.000	0.000
232	A	371	SER	0	-0.030	-0.018	51.657	0.000	0.000	0.000	0.000	0.000	0.000
233	A	372	GLN	0	-0.024	-0.013	46.962	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	373	PRO	0	0.105	0.040	46.004	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	374	GLY	0	-0.042	-0.014	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	375	LYS	1	0.887	0.936	41.154	0.039	0.039	0.000	0.000	0.000	0.000
237	A	376	ILE	0	-0.032	-0.002	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	377	GLN	0	-0.029	-0.022	37.452	0.002	0.002	0.000	0.000	0.000	0.000
239	A	378	HIS	0	0.015	-0.009	37.332	0.001	0.001	0.000	0.000	0.000	0.000
240	A	379	GLY	0	0.073	0.033	37.501	0.003	0.003	0.000	0.000	0.000	0.000
241	A	380	LEU	0	-0.006	0.015	36.657	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	381	VAL	0	-0.058	-0.034	29.875	0.000	0.000	0.000	0.000	0.000	0.000
243	A	382	HIS	0	-0.050	-0.024	32.461	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	383	ILE	0	0.005	0.000	26.925	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	384	LEU	0	-0.038	-0.033	28.285	0.005	0.005	0.000	0.000	0.000	0.000
246	A	385	LYS	1	0.787	0.882	22.189	0.082	0.082	0.000	0.000	0.000	0.000
247	A	386	LEU	0	0.015	0.016	22.832	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	387	PRO	0	0.045	0.033	17.565	0.002	0.002	0.000	0.000	0.000	0.000
249	A	388	VAL	0	0.006	0.021	16.029	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	389	PHE	0	-0.036	-0.030	19.048	0.010	0.010	0.000	0.000	0.000	0.000
251	A	390	THR	0	0.031	0.009	22.578	0.007	0.007	0.000	0.000	0.000	0.000
252	A	391	ASP	-1	-0.854	-0.910	20.348	-0.094	-0.094	0.000	0.000	0.000	0.000
253	A	392	ARG	1	0.798	0.890	20.621	0.164	0.164	0.000	0.000	0.000	0.000
254	A	393	GLY	0	0.022	0.012	23.336	0.003	0.003	0.000	0.000	0.000	0.000
255	A	394	GLU	-1	-0.796	-0.873	24.757	-0.124	-0.124	0.000	0.000	0.000	0.000
256	A	395	MET	0	-0.006	0.000	27.786	0.001	0.001	0.000	0.000	0.000	0.000
257	A	396	ARG	1	0.862	0.915	24.565	0.118	0.118	0.000	0.000	0.000	0.000
258	A	397	VAL	0	-0.040	-0.016	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	398	LEU	0	-0.002	0.004	31.278	0.000	0.000	0.000	0.000	0.000	0.000
260	A	399	LYS	1	0.967	0.971	32.878	0.043	0.043	0.000	0.000	0.000	0.000
261	A	400	SER	0	0.028	0.001	35.629	0.000	0.000	0.000	0.000	0.000	0.000
262	A	401	GLU	-1	-0.884	-0.935	34.981	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	402	TRP	0	-0.035	-0.007	31.340	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	403	ALA	0	0.015	0.015	34.693	0.004	0.004	0.000	0.000	0.000	0.000
265	A	404	PHE	0	-0.006	0.006	32.651	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	405	LYS	1	0.785	0.888	33.957	0.061	0.061	0.000	0.000	0.000	0.000
267	A	406	ASN	0	0.015	0.005	34.090	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	407	GLY	0	0.072	0.036	34.993	0.004	0.004	0.000	0.000	0.000	0.000
269	A	408	ARG	1	0.908	0.931	35.735	0.036	0.036	0.000	0.000	0.000	0.000
270	A	409	LYS	1	0.800	0.877	33.761	0.044	0.044	0.000	0.000	0.000	0.000
271	A	410	LYS	1	0.839	0.937	31.071	0.065	0.065	0.000	0.000	0.000	0.000
272	A	411	PHE	0	0.008	0.012	29.161	0.004	0.004	0.000	0.000	0.000	0.000
273	A	412	GLU	-1	-0.878	-0.918	29.505	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	413	ILE	0	-0.030	-0.037	27.573	0.005	0.005	0.000	0.000	0.000	0.000
275	A	414	GLU	-1	-0.832	-0.892	31.343	-0.063	-0.063	0.000	0.000	0.000	0.000
276	A	415	GLN	0	0.002	-0.005	34.117	0.001	0.001	0.000	0.000	0.000	0.000
277	A	416	TRP	0	-0.043	-0.017	35.954	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:GLY)