FMO DATABASE

FMODB ID: R9KM8

Calculation Name: 4TOY-H-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 4TOY

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2617928.370188
FMO2-HF: Nuclear repulsion	2526470.1327
FMO2-HF: Total energy	-91458.237488
FMO2-MP2: Total energy	-91724.446313

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(H:1:PCA)

Summations of interaction energy for fragment #1(H:1:PCA)

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.
1.399	4.523	0.701	-1.744	-2.08	0.001

Interaction energy analysis for fragmet #1(H:1:PCA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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	H	3	GLN	0	-0.004	0.007	3.852	-1.456	0.849	-0.018	-1.248	-1.038	0.003
4	H	4	LEU	0	0.007	0.000	6.912	0.239	0.239	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.009	0.012	9.993	0.163	0.163	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.012	-0.017	13.178	0.000	0.000	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.003	0.018	16.153	0.018	0.018	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.024	-0.009	19.850	-0.014	-0.014	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.004	0.002	21.646	0.007	0.007	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.851	-0.912	23.976	-0.350	-0.350	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.013	0.004	27.229	0.005	0.005	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.802	0.888	29.026	0.292	0.292	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.891	0.947	32.629	0.185	0.185	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.021	-0.001	35.353	-0.008	-0.008	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.003	-0.001	36.356	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.028	0.001	33.906	0.000	0.000	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.009	-0.008	30.999	0.001	0.001	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.040	-0.014	25.890	0.005	0.005	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.877	0.930	24.064	0.347	0.347	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.022	0.045	19.393	-0.013	-0.013	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.016	-0.004	19.278	-0.009	-0.009	0.000	0.000	0.000	0.000
22	H	22	CYS	0	0.000	0.006	13.133	-0.055	-0.055	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.974	1.001	14.407	0.625	0.625	0.000	0.000	0.000	0.000
24	H	24	THR	0	-0.005	-0.011	9.966	-0.126	-0.126	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.015	0.002	8.701	0.280	0.280	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.040	0.011	5.113	-0.879	-0.879	0.000	0.000	0.000	0.000
27	H	27	TYR	0	0.014	0.006	4.389	-0.771	-0.608	-0.001	-0.052	-0.110	0.000
28	H	28	ARG	1	0.826	0.900	6.359	0.395	0.395	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.020	-0.001	9.332	-0.044	-0.044	0.000	0.000	0.000	0.000
30	H	30	ASN	0	0.020	-0.017	10.788	0.003	0.003	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.038	-0.013	10.416	0.069	0.069	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.023	-0.015	5.813	-0.341	-0.341	0.000	0.000	0.000	0.000
33	H	33	HIS	0	0.043	0.037	11.077	-0.074	-0.074	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.050	-0.029	11.420	-0.214	-0.214	0.000	0.000	0.000	0.000
35	H	35	ASN	0	0.009	-0.021	13.108	0.236	0.236	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.001	-0.009	15.129	-0.117	-0.117	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.019	0.000	14.974	0.065	0.065	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.786	0.872	18.739	0.255	0.255	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.044	0.023	20.988	0.038	0.038	0.000	0.000	0.000	0.000
40	H	40	THR	0	-0.010	0.002	22.887	-0.004	-0.004	0.000	0.000	0.000	0.000
41	H	41	ALA	0	0.032	0.007	26.657	0.011	0.011	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.006	0.006	29.352	0.012	0.012	0.000	0.000	0.000	0.000
43	H	43	ARG	1	0.801	0.870	28.668	0.229	0.229	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.033	0.046	26.100	0.005	0.005	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.038	-0.022	21.130	-0.020	-0.020	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.697	-0.835	22.345	-0.230	-0.230	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.034	-0.022	17.706	-0.018	-0.018	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.048	-0.024	20.501	0.021	0.021	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.061	0.016	20.314	0.044	0.044	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.046	-0.008	16.974	-0.079	-0.079	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.006	-0.001	17.434	0.062	0.062	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.040	0.025	16.387	-0.102	-0.102	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.028	-0.014	13.721	0.068	0.068	0.000	0.000	0.000	0.000
54	H	53	TYR	0	-0.013	0.006	16.281	0.050	0.050	0.000	0.000	0.000	0.000
55	H	54	SER	0	-0.032	-0.018	17.989	0.051	0.051	0.000	0.000	0.000	0.000
56	H	55	GLY	0	-0.023	0.001	20.446	0.023	0.023	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.859	-0.946	20.925	-0.228	-0.228	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.849	0.910	20.874	0.243	0.243	0.000	0.000	0.000	0.000
59	H	58	ASN	0	0.009	0.028	21.667	0.046	0.046	0.000	0.000	0.000	0.000
60	H	59	LEU	0	0.017	0.004	22.488	-0.046	-0.046	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.035	0.025	24.597	0.028	0.028	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.034	-0.009	26.243	-0.004	-0.004	0.000	0.000	0.000	0.000
63	H	62	ALA	0	-0.021	0.001	28.503	0.005	0.005	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.021	-0.027	25.274	-0.008	-0.008	0.000	0.000	0.000	0.000
65	H	64	GLN	0	-0.032	-0.002	28.159	-0.014	-0.014	0.000	0.000	0.000	0.000
66	H	65	ASP	-1	-0.865	-0.923	29.998	-0.165	-0.165	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.692	0.808	29.611	0.237	0.237	0.000	0.000	0.000	0.000
68	H	67	VAL	0	0.022	-0.001	24.124	-0.015	-0.015	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.016	0.002	26.434	0.012	0.012	0.000	0.000	0.000	0.000
70	H	69	MET	0	-0.026	0.005	20.679	-0.040	-0.040	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.006	-0.017	21.675	0.049	0.049	0.000	0.000	0.000	0.000
72	H	71	THR	0	0.001	-0.012	17.208	-0.055	-0.055	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.822	-0.875	18.763	-0.445	-0.445	0.000	0.000	0.000	0.000
74	H	72	THR	0	0.010	-0.007	18.480	-0.024	-0.024	0.000	0.000	0.000	0.000
75	H	72	GLU	-1	-0.770	-0.832	12.683	-0.525	-0.525	0.000	0.000	0.000	0.000
76	H	72	VAL	0	0.021	0.019	15.959	0.086	0.086	0.000	0.000	0.000	0.000
77	H	72	PRO	0	-0.016	-0.029	14.634	-0.091	-0.091	0.000	0.000	0.000	0.000
78	H	72	VAL	0	0.000	0.015	12.245	-0.005	-0.005	0.000	0.000	0.000	0.000
79	H	72	THR	0	0.001	0.008	11.066	0.072	0.072	0.000	0.000	0.000	0.000
80	H	72	SER	0	0.036	0.018	12.593	-0.092	-0.092	0.000	0.000	0.000	0.000
81	H	72	PHE	0	0.032	0.006	7.717	0.000	0.000	0.000	0.000	0.000	0.000
82	H	73	THR	0	-0.049	-0.038	7.136	-0.321	-0.321	0.000	0.000	0.000	0.000
83	H	74	SER	0	-0.039	-0.039	9.526	0.124	0.124	0.000	0.000	0.000	0.000
84	H	75	THR	0	0.013	0.000	10.402	-0.287	-0.287	0.000	0.000	0.000	0.000
85	H	76	GLY	0	0.028	0.018	12.805	0.162	0.162	0.000	0.000	0.000	0.000
86	H	77	ALA	0	-0.021	0.001	14.647	-0.096	-0.096	0.000	0.000	0.000	0.000
87	H	78	ALA	0	0.038	0.023	15.465	0.079	0.079	0.000	0.000	0.000	0.000
88	H	79	TYR	0	-0.106	-0.088	17.120	-0.035	-0.035	0.000	0.000	0.000	0.000
89	H	80	MET	0	-0.016	0.008	20.053	0.036	0.036	0.000	0.000	0.000	0.000
90	H	81	GLU	-1	-0.773	-0.861	21.914	-0.278	-0.278	0.000	0.000	0.000	0.000
91	H	82	ILE	0	0.025	0.007	25.624	0.009	0.009	0.000	0.000	0.000	0.000
92	H	82	ARG	1	0.886	0.917	27.619	0.231	0.231	0.000	0.000	0.000	0.000
93	H	82	ASN	0	0.009	0.007	31.442	0.000	0.000	0.000	0.000	0.000	0.000
94	H	82	LEU	0	-0.023	-0.001	29.004	0.003	0.003	0.000	0.000	0.000	0.000
95	H	83	LYS	1	0.995	0.991	32.602	0.183	0.183	0.000	0.000	0.000	0.000
96	H	84	PHE	0	0.024	-0.003	32.624	-0.012	-0.012	0.000	0.000	0.000	0.000
97	H	85	ASP	-1	-0.893	-0.942	32.207	-0.212	-0.212	0.000	0.000	0.000	0.000
98	H	86	ASP	-1	-0.735	-0.816	28.653	-0.256	-0.256	0.000	0.000	0.000	0.000
99	H	87	THR	0	-0.021	0.006	27.578	-0.028	-0.028	0.000	0.000	0.000	0.000
100	H	88	GLY	0	0.040	0.006	25.592	0.014	0.014	0.000	0.000	0.000	0.000
101	H	89	THR	0	-0.059	-0.017	19.334	-0.011	-0.011	0.000	0.000	0.000	0.000
102	H	90	TYR	0	-0.012	-0.024	19.987	0.012	0.012	0.000	0.000	0.000	0.000
103	H	91	PHE	0	0.013	0.001	14.593	-0.022	-0.022	0.000	0.000	0.000	0.000
104	H	93	ALA	0	0.027	-0.001	10.555	-0.127	-0.127	0.000	0.000	0.000	0.000
105	H	94	LYS	1	0.850	0.968	3.533	6.222	6.558	0.001	-0.131	-0.206	0.000
106	H	95	GLY	0	0.042	0.030	9.155	0.005	0.005	0.000	0.000	0.000	0.000
107	H	96	LEU	0	-0.035	-0.020	8.585	-0.186	-0.186	0.000	0.000	0.000	0.000
108	H	97	LEU	0	0.027	-0.005	8.613	0.196	0.196	0.000	0.000	0.000	0.000
109	H	98	ARG	1	0.926	0.968	8.372	-1.441	-1.441	0.000	0.000	0.000	0.000
110	H	99	ASP	-1	-0.811	-0.895	11.531	0.052	0.052	0.000	0.000	0.000	0.000
111	H	100	GLY	0	0.008	-0.012	14.562	-0.053	-0.053	0.000	0.000	0.000	0.000
112	H	100	SER	0	-0.037	-0.020	16.673	-0.012	-0.012	0.000	0.000	0.000	0.000
113	H	100	SER	0	-0.039	-0.033	17.109	-0.045	-0.045	0.000	0.000	0.000	0.000
114	H	100	THR	0	0.005	0.030	13.150	-0.044	-0.044	0.000	0.000	0.000	0.000
115	H	100	TRP	0	0.011	-0.001	12.388	-0.136	-0.136	0.000	0.000	0.000	0.000
116	H	100	LEU	0	0.005	0.018	13.618	-0.130	-0.130	0.000	0.000	0.000	0.000
117	H	100	PRO	0	-0.013	-0.007	11.720	-0.085	-0.085	0.000	0.000	0.000	0.000
118	H	101	TYR	0	0.001	0.008	4.874	0.197	0.197	0.000	0.000	0.000	0.000
119	H	102	LEU	0	-0.049	-0.014	2.629	-0.844	-0.524	0.719	-0.313	-0.726	-0.002
120	H	103	TRP	0	0.001	-0.026	6.727	0.071	0.071	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.054	0.019	9.074	-0.258	-0.258	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.047	-0.019	11.406	0.000	0.000	0.000	0.000	0.000	0.000
123	H	106	GLY	0	0.006	0.012	13.646	0.105	0.105	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.061	-0.044	16.699	-0.013	-0.013	0.000	0.000	0.000	0.000
125	H	108	LEU	0	-0.015	0.001	20.106	0.020	0.020	0.000	0.000	0.000	0.000
126	H	109	LEU	0	0.016	0.014	23.327	0.007	0.007	0.000	0.000	0.000	0.000
127	H	110	THR	0	0.011	-0.005	26.054	0.016	0.016	0.000	0.000	0.000	0.000
128	H	111	VAL	0	-0.006	0.000	29.687	0.002	0.002	0.000	0.000	0.000	0.000
129	H	112	SER	0	0.030	0.003	32.561	0.014	0.014	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.058	0.010	35.960	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	114	ALA	0	0.001	0.029	37.587	0.006	0.006	0.000	0.000	0.000	0.000
132	H	115	SER	0	0.015	-0.015	37.603	-0.009	-0.009	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.005	0.004	33.123	0.004	0.004	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.815	0.918	35.593	0.177	0.177	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.072	0.038	34.230	-0.011	-0.011	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.034	-0.007	32.314	0.012	0.012	0.000	0.000	0.000	0.000
137	H	120	SER	0	-0.019	-0.009	35.458	0.007	0.007	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.012	0.008	34.066	0.000	0.000	0.000	0.000	0.000	0.000
139	H	122	PHE	0	0.002	0.001	37.115	0.007	0.007	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.009	0.010	37.944	-0.006	-0.006	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.031	-0.015	35.876	0.006	0.006	0.000	0.000	0.000	0.000
142	H	125	ALA	0	0.041	0.010	38.706	-0.003	-0.003	0.000	0.000	0.000	0.000
143	H	126	PRO	0	-0.001	0.008	39.662	0.000	0.000	0.000	0.000	0.000	0.000
144	H	127	SER	0	-0.037	-0.008	40.295	0.005	0.005	0.000	0.000	0.000	0.000
145	H	128	SER	0	-0.014	-0.032	40.556	-0.005	-0.005	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.884	0.937	33.180	0.118	0.118	0.000	0.000	0.000	0.000
147	H	130	SER	0	0.021	-0.003	39.876	0.004	0.004	0.000	0.000	0.000	0.000
148	H	131	THR	0	0.033	0.021	41.991	-0.001	-0.001	0.000	0.000	0.000	0.000
149	H	132	SER	0	-0.014	-0.001	45.066	0.000	0.000	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.016	0.012	41.133	0.003	0.003	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.028	0.020	40.261	-0.003	-0.003	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.068	-0.024	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.039	0.023	38.082	0.003	0.003	0.000	0.000	0.000	0.000
154	H	137	ALA	0	-0.032	-0.016	35.534	-0.006	-0.006	0.000	0.000	0.000	0.000
155	H	138	LEU	0	0.023	0.029	34.583	0.007	0.007	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.038	-0.005	33.875	-0.010	-0.010	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.079	0.004	30.385	-0.002	-0.002	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.040	0.043	33.658	-0.010	-0.010	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.033	-0.029	31.139	0.003	0.003	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.909	0.932	34.310	0.135	0.135	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.776	-0.870	36.887	-0.151	-0.151	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.022	-0.032	29.650	0.008	0.008	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.040	0.024	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.016	0.012	29.657	0.008	0.008	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.751	-0.858	27.145	-0.291	-0.291	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.042	-0.023	23.225	-0.007	-0.007	0.000	0.000	0.000	0.000
167	H	150	VAL	0	-0.016	-0.013	26.140	0.001	0.001	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.079	-0.035	22.070	-0.028	-0.028	0.000	0.000	0.000	0.000
169	H	152	VAL	0	0.022	-0.012	24.591	0.022	0.022	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.004	0.018	23.646	-0.025	-0.025	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.017	0.007	25.423	0.024	0.024	0.000	0.000	0.000	0.000
172	H	155	ASN	0	0.008	-0.015	26.925	-0.012	-0.012	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.017	-0.020	26.899	0.002	0.002	0.000	0.000	0.000	0.000
174	H	157	GLY	0	-0.007	0.002	23.218	-0.019	-0.019	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.029	-0.006	23.353	-0.007	-0.007	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.036	-0.006	25.787	0.015	0.015	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.018	-0.005	21.284	-0.006	-0.006	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.041	0.016	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.046	0.020	25.751	0.007	0.007	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.047	-0.015	25.481	0.010	0.010	0.000	0.000	0.000	0.000
181	H	164	HIS	0	-0.017	0.000	26.172	-0.012	-0.012	0.000	0.000	0.000	0.000
182	H	165	THR	0	0.000	-0.007	25.308	0.017	0.017	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.006	0.012	26.388	-0.012	-0.012	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.022	-0.004	26.267	-0.008	-0.008	0.000	0.000	0.000	0.000
185	H	168	ALA	0	-0.003	0.006	28.221	0.017	0.017	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.003	0.007	30.919	0.002	0.002	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.015	-0.017	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.039	-0.024	35.467	0.013	0.013	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.049	0.005	39.140	-0.004	-0.004	0.000	0.000	0.000	0.000
190	H	173	SER	0	-0.015	0.001	41.116	0.002	0.002	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.003	0.009	38.814	0.000	0.000	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.061	-0.020	36.826	-0.011	-0.011	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.034	0.008	31.176	0.004	0.004	0.000	0.000	0.000	0.000
194	H	177	SER	0	0.001	-0.006	34.588	0.004	0.004	0.000	0.000	0.000	0.000
195	H	178	LEU	0	0.012	0.031	28.085	0.000	0.000	0.000	0.000	0.000	0.000
196	H	179	SER	0	-0.002	-0.020	31.371	0.017	0.017	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.008	0.003	27.937	-0.010	-0.010	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.022	0.001	30.171	0.013	0.013	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.020	0.013	29.697	-0.012	-0.012	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.022	-0.004	31.235	0.014	0.014	0.000	0.000	0.000	0.000
201	H	184	VAL	0	0.004	0.002	32.298	-0.005	-0.005	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.071	0.030	34.509	0.005	0.005	0.000	0.000	0.000	0.000
203	H	186	SER	0	0.047	0.019	37.736	-0.005	-0.005	0.000	0.000	0.000	0.000
204	H	187	SER	0	0.038	0.020	40.824	-0.002	-0.002	0.000	0.000	0.000	0.000
205	H	188	SER	0	-0.028	-0.021	36.916	-0.003	-0.003	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.012	-0.010	38.603	-0.004	-0.004	0.000	0.000	0.000	0.000
207	H	190	GLY	0	0.012	0.007	40.639	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.058	-0.033	40.407	0.002	0.002	0.000	0.000	0.000	0.000
209	H	192	GLN	0	0.009	0.023	33.758	-0.003	-0.003	0.000	0.000	0.000	0.000
210	H	193	THR	0	-0.021	0.001	35.612	0.002	0.002	0.000	0.000	0.000	0.000
211	H	194	TYR	0	-0.002	-0.021	32.785	-0.010	-0.010	0.000	0.000	0.000	0.000
212	H	195	ILE	0	0.026	0.004	32.151	0.006	0.006	0.000	0.000	0.000	0.000
213	H	197	ASN	0	-0.013	-0.035	27.393	0.004	0.004	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.011	0.007	27.692	-0.022	-0.022	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.030	-0.028	25.580	0.007	0.007	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.035	0.027	27.130	-0.010	-0.010	0.000	0.000	0.000	0.000
217	H	201	LYS	1	1.032	1.003	21.025	0.483	0.483	0.000	0.000	0.000	0.000
218	H	202	PRO	0	0.031	0.026	26.725	0.007	0.007	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.031	-0.024	29.353	0.016	0.016	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.058	-0.027	29.829	-0.001	-0.001	0.000	0.000	0.000	0.000
221	H	205	THR	0	0.002	0.003	31.127	0.012	0.012	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.877	0.916	28.105	0.230	0.230	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.007	-0.010	31.622	0.015	0.015	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.822	-0.886	30.780	-0.234	-0.234	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.881	0.934	33.396	0.159	0.159	0.000	0.000	0.000	0.000
226	H	210	ARG	1	0.894	0.942	35.188	0.113	0.113	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.021	-0.012	35.678	0.003	0.003	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.836	-0.917	38.317	-0.108	-0.108	0.000	0.000	0.000	0.000
229	H	213	PRO	0	-0.008	0.000	41.221	-0.001	-0.001	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.853	0.907	42.375	0.078	0.078	0.000	0.000	0.000	0.000
231	H	215	SER	0	0.014	-0.014	44.529	0.000	0.000	0.000	0.000	0.000	0.000
232	H	216	CYS	0	-0.020	-0.014	45.747	0.004	0.004	0.000	0.000	0.000	0.000
233	H	217	ASP	-1	-0.776	-0.839	44.894	-0.078	-0.078	0.000	0.000	0.000	0.000
234	H	218	LYS	1	1.021	0.992	47.563	0.062	0.062	0.000	0.000	0.000	0.000
235	H	219	GLY	0	0.019	0.020	47.858	0.003	0.003	0.000	0.000	0.000	0.000
236	H	220	LEU	0	-0.050	-0.027	42.553	0.001	0.001	0.000	0.000	0.000	0.000
237	H	221	GLU	-1	-0.875	-0.950	46.586	-0.069	-0.069	0.000	0.000	0.000	0.000
238	H	222	VAL	0	-0.016	-0.002	49.371	0.002	0.002	0.000	0.000	0.000	0.000
239	H	223	LEU	0	-0.059	-0.017	45.202	0.002	0.002	0.000	0.000	0.000	0.000
240	H	224	PHE	0	-0.057	-0.014	43.928	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:PCA)