FMO DATABASE

FMODB ID: 6NR7Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2615177.702745
FMO2-HF: Nuclear repulsion	2523720.012762
FMO2-HF: Total energy	-91457.689982
FMO2-MP2: Total energy	-91723.773876

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.
0.284	3.405	1.327	-1.754	-2.694	-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 : 0.021 / q_NPA : 0.022

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	0.021	0.010	3.415	-2.445	-0.027	0.005	-1.086	-1.337	0.002
4	H	4	LEU	0	0.010	-0.001	6.142	0.287	0.287	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.020	-0.012	9.307	0.085	0.085	0.000	0.000	0.000	0.000
6	H	6	GLN	0	-0.002	-0.028	12.113	0.017	0.017	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.021	0.025	15.418	0.010	0.010	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.027	-0.013	18.942	-0.013	-0.013	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.009	0.002	21.070	0.007	0.007	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.922	-0.962	23.484	-0.301	-0.301	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.009	0.002	26.624	0.001	0.001	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.886	0.951	29.091	0.244	0.244	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.988	0.996	32.120	0.157	0.157	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.029	0.006	34.770	-0.006	-0.006	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.021	-0.010	35.629	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.045	-0.009	33.348	0.001	0.001	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.038	0.006	30.251	0.000	0.000	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.049	-0.022	25.485	0.004	0.004	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.970	0.995	23.656	0.298	0.298	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.007	0.022	18.880	-0.006	-0.006	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.011	-0.016	18.774	-0.009	-0.009	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.034	-0.004	12.916	-0.052	-0.052	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.971	0.991	13.803	0.561	0.561	0.000	0.000	0.000	0.000
24	H	24	THR	0	-0.003	0.004	9.459	-0.128	-0.128	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.024	0.006	8.407	0.242	0.242	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.044	0.012	5.466	-0.805	-0.805	0.000	0.000	0.000	0.000
27	H	27	TYR	0	0.009	0.003	4.271	-0.249	-0.101	-0.001	-0.061	-0.086	0.000
28	H	28	ARG	1	0.854	0.939	6.118	0.278	0.278	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.022	0.002	9.160	-0.068	-0.068	0.000	0.000	0.000	0.000
30	H	30	ASN	0	0.068	0.011	10.961	-0.037	-0.037	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.050	-0.022	10.198	0.076	0.076	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.020	-0.012	5.997	-0.200	-0.200	0.000	0.000	0.000	0.000
33	H	33	HIS	0	0.029	0.029	10.853	-0.061	-0.061	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.015	-0.011	11.024	-0.158	-0.158	0.000	0.000	0.000	0.000
35	H	35	ASN	0	-0.023	-0.029	12.747	0.187	0.187	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.032	0.008	14.737	-0.096	-0.096	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.009	0.001	14.609	0.054	0.054	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.813	0.900	18.279	0.213	0.213	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.022	0.011	20.661	0.038	0.038	0.000	0.000	0.000	0.000
40	H	40	THR	0	0.012	0.009	22.571	-0.004	-0.004	0.000	0.000	0.000	0.000
41	H	41	ALA	0	0.017	-0.006	26.288	0.005	0.005	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.014	-0.003	28.972	0.009	0.009	0.000	0.000	0.000	0.000
43	H	43	ARG	1	0.903	0.955	27.897	0.196	0.196	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.041	0.049	25.631	0.005	0.005	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.044	-0.028	20.768	-0.014	-0.014	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.766	-0.907	21.831	-0.198	-0.198	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.049	-0.018	17.426	-0.017	-0.017	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.056	-0.026	20.095	0.016	0.016	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.075	0.017	19.859	0.035	0.035	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.057	-0.009	16.574	-0.068	-0.068	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.009	-0.014	17.085	0.047	0.047	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.005	0.002	16.420	-0.061	-0.061	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.015	-0.011	13.584	0.048	0.048	0.000	0.000	0.000	0.000
54	H	53	TYR	0	-0.030	0.003	16.526	0.038	0.038	0.000	0.000	0.000	0.000
55	H	54	SER	0	0.006	0.003	18.052	0.029	0.029	0.000	0.000	0.000	0.000
56	H	55	GLY	0	0.012	0.013	20.291	0.016	0.016	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.911	-0.960	21.086	-0.165	-0.165	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.904	0.939	20.974	0.174	0.174	0.000	0.000	0.000	0.000
59	H	58	ASN	0	0.029	0.028	21.380	0.032	0.032	0.000	0.000	0.000	0.000
60	H	59	LEU	0	0.000	0.004	22.047	-0.034	-0.034	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.041	0.020	24.184	0.021	0.021	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.039	0.000	25.736	-0.002	-0.002	0.000	0.000	0.000	0.000
63	H	62	ALA	0	-0.029	-0.004	28.192	0.004	0.004	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.041	-0.040	25.260	-0.004	-0.004	0.000	0.000	0.000	0.000
65	H	64	GLN	0	-0.007	0.002	27.964	-0.012	-0.012	0.000	0.000	0.000	0.000
66	H	65	ASP	-1	-0.862	-0.914	29.290	-0.139	-0.139	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.710	0.839	28.939	0.201	0.201	0.000	0.000	0.000	0.000
68	H	67	VAL	0	0.015	0.000	23.567	-0.012	-0.012	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.015	0.006	25.721	0.011	0.011	0.000	0.000	0.000	0.000
70	H	69	MET	0	-0.040	-0.006	20.574	-0.034	-0.034	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.032	-0.025	21.229	0.027	0.027	0.000	0.000	0.000	0.000
72	H	71	THR	0	0.012	-0.011	17.218	-0.045	-0.045	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.822	-0.869	18.755	-0.341	-0.341	0.000	0.000	0.000	0.000
74	H	72	THR	0	0.006	-0.010	18.695	-0.013	-0.013	0.000	0.000	0.000	0.000
75	H	72	GLU	-1	-0.785	-0.880	13.100	-0.359	-0.359	0.000	0.000	0.000	0.000
76	H	72	VAL	0	0.015	0.012	15.864	0.074	0.074	0.000	0.000	0.000	0.000
77	H	72	PRO	0	-0.017	-0.028	14.860	-0.059	-0.059	0.000	0.000	0.000	0.000
78	H	72	VAL	0	-0.006	0.015	12.439	-0.008	-0.008	0.000	0.000	0.000	0.000
79	H	72	THR	0	0.003	0.010	10.675	0.067	0.067	0.000	0.000	0.000	0.000
80	H	72	SER	0	0.019	0.006	12.571	-0.046	-0.046	0.000	0.000	0.000	0.000
81	H	72	PHE	0	0.038	0.008	7.401	-0.002	-0.002	0.000	0.000	0.000	0.000
82	H	73	THR	0	-0.077	-0.048	7.091	-0.229	-0.229	0.000	0.000	0.000	0.000
83	H	74	SER	0	-0.035	-0.034	9.300	0.083	0.083	0.000	0.000	0.000	0.000
84	H	75	THR	0	0.012	0.006	10.671	-0.238	-0.238	0.000	0.000	0.000	0.000
85	H	76	GLY	0	0.053	0.028	12.912	0.133	0.133	0.000	0.000	0.000	0.000
86	H	77	ALA	0	-0.033	-0.013	14.390	-0.080	-0.080	0.000	0.000	0.000	0.000
87	H	78	ALA	0	0.021	0.022	15.355	0.063	0.063	0.000	0.000	0.000	0.000
88	H	79	TYR	0	-0.111	-0.099	16.978	-0.030	-0.030	0.000	0.000	0.000	0.000
89	H	80	MET	0	-0.013	0.017	19.945	0.032	0.032	0.000	0.000	0.000	0.000
90	H	81	GLU	-1	-0.877	-0.943	21.661	-0.232	-0.232	0.000	0.000	0.000	0.000
91	H	82	ILE	0	0.023	0.014	25.386	0.011	0.011	0.000	0.000	0.000	0.000
92	H	82	ARG	1	0.918	0.945	27.279	0.191	0.191	0.000	0.000	0.000	0.000
93	H	82	ASN	0	-0.011	-0.009	31.083	0.002	0.002	0.000	0.000	0.000	0.000
94	H	82	LEU	0	-0.021	0.002	28.422	0.002	0.002	0.000	0.000	0.000	0.000
95	H	83	LYS	1	1.005	0.995	32.320	0.154	0.154	0.000	0.000	0.000	0.000
96	H	84	PHE	0	0.036	0.000	32.375	-0.010	-0.010	0.000	0.000	0.000	0.000
97	H	85	ASP	-1	-0.908	-0.946	32.068	-0.183	-0.183	0.000	0.000	0.000	0.000
98	H	86	ASP	-1	-0.743	-0.838	28.380	-0.217	-0.217	0.000	0.000	0.000	0.000
99	H	87	THR	0	-0.013	0.010	27.255	-0.024	-0.024	0.000	0.000	0.000	0.000
100	H	88	GLY	0	0.011	-0.001	25.187	0.010	0.010	0.000	0.000	0.000	0.000
101	H	89	THR	0	-0.055	-0.014	18.861	-0.012	-0.012	0.000	0.000	0.000	0.000
102	H	90	TYR	0	-0.021	-0.028	19.657	0.010	0.010	0.000	0.000	0.000	0.000
103	H	91	PHE	0	0.021	0.016	14.089	-0.024	-0.024	0.000	0.000	0.000	0.000
104	H	93	ALA	0	0.043	0.003	10.147	-0.106	-0.106	0.000	0.000	0.000	0.000
105	H	94	LYS	1	0.885	0.981	3.600	4.749	5.024	0.005	-0.078	-0.202	0.000
106	H	95	GLY	0	0.018	0.018	8.696	0.001	0.001	0.000	0.000	0.000	0.000
107	H	96	LEU	0	-0.048	-0.021	8.147	-0.136	-0.136	0.000	0.000	0.000	0.000
108	H	97	LEU	0	0.051	0.005	8.626	0.119	0.119	0.000	0.000	0.000	0.000
109	H	98	ARG	1	0.919	0.961	9.060	-0.958	-0.958	0.000	0.000	0.000	0.000
110	H	99	ASP	-1	-0.884	-0.941	11.712	0.013	0.013	0.000	0.000	0.000	0.000
111	H	100	GLY	0	0.022	-0.001	14.478	-0.042	-0.042	0.000	0.000	0.000	0.000
112	H	100	SER	0	-0.007	0.004	16.591	-0.008	-0.008	0.000	0.000	0.000	0.000
113	H	100	SER	0	-0.045	-0.026	17.332	-0.026	-0.026	0.000	0.000	0.000	0.000
114	H	100	THR	0	0.019	0.028	13.173	-0.021	-0.021	0.000	0.000	0.000	0.000
115	H	100	TRP	0	0.016	0.003	12.581	-0.098	-0.098	0.000	0.000	0.000	0.000
116	H	100	LEU	0	0.018	0.020	13.335	-0.095	-0.095	0.000	0.000	0.000	0.000
117	H	100	PRO	0	-0.025	-0.009	11.347	-0.059	-0.059	0.000	0.000	0.000	0.000
118	H	101	TYR	0	0.009	0.006	4.271	0.017	0.167	-0.001	-0.008	-0.141	0.000
119	H	102	LEU	0	-0.046	-0.013	2.365	-0.572	-0.442	1.319	-0.521	-0.928	-0.003
120	H	103	TRP	0	0.006	-0.012	6.360	0.058	0.058	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.028	0.013	8.996	-0.213	-0.213	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.007	-0.004	11.188	-0.033	-0.033	0.000	0.000	0.000	0.000
123	H	106	GLY	0	-0.013	0.007	13.219	0.092	0.092	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.043	-0.033	16.450	-0.016	-0.016	0.000	0.000	0.000	0.000
125	H	108	LEU	0	-0.015	-0.005	19.616	0.019	0.019	0.000	0.000	0.000	0.000
126	H	109	LEU	0	0.006	0.007	22.917	0.009	0.009	0.000	0.000	0.000	0.000
127	H	110	THR	0	0.025	0.003	25.808	0.013	0.013	0.000	0.000	0.000	0.000
128	H	111	VAL	0	-0.014	-0.004	29.285	0.003	0.003	0.000	0.000	0.000	0.000
129	H	112	SER	0	0.025	0.004	32.112	0.011	0.011	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.020	-0.009	35.457	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	114	ALA	0	-0.037	0.001	37.136	0.006	0.006	0.000	0.000	0.000	0.000
132	H	115	SER	0	-0.002	-0.016	36.673	-0.008	-0.008	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.004	-0.002	32.312	0.001	0.001	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.850	0.928	34.658	0.155	0.155	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.053	0.031	33.633	-0.009	-0.009	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.047	-0.013	31.734	0.010	0.010	0.000	0.000	0.000	0.000
137	H	120	SER	0	-0.023	-0.008	34.913	0.005	0.005	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.007	0.001	33.305	-0.002	-0.002	0.000	0.000	0.000	0.000
139	H	122	PHE	0	-0.012	-0.016	36.356	0.008	0.008	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.010	0.014	37.241	-0.007	-0.007	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.034	-0.013	35.023	0.004	0.004	0.000	0.000	0.000	0.000
142	H	125	ALA	0	0.031	0.004	38.268	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	126	PRO	0	-0.006	0.004	39.396	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	127	SER	0	-0.024	0.005	39.793	0.005	0.005	0.000	0.000	0.000	0.000
145	H	128	SER	0	-0.018	-0.023	40.251	-0.004	-0.004	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.898	0.959	33.258	0.110	0.110	0.000	0.000	0.000	0.000
147	H	130	SER	0	0.006	-0.005	39.978	0.004	0.004	0.000	0.000	0.000	0.000
148	H	131	THR	0	0.064	0.024	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
149	H	132	SER	0	-0.027	-0.007	44.681	0.000	0.000	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.019	0.009	40.826	0.002	0.002	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.031	0.031	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.079	-0.028	36.861	-0.005	-0.005	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.057	0.018	37.674	0.003	0.003	0.000	0.000	0.000	0.000
154	H	137	ALA	0	-0.026	-0.010	35.417	-0.006	-0.006	0.000	0.000	0.000	0.000
155	H	138	LEU	0	0.039	0.033	34.203	0.006	0.006	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.033	-0.010	33.358	-0.009	-0.009	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.100	-0.007	29.845	-0.002	-0.002	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.021	0.022	33.320	-0.008	-0.008	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.021	-0.020	30.512	0.004	0.004	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.980	0.982	33.738	0.115	0.115	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.819	-0.905	36.515	-0.134	-0.134	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.023	-0.025	29.004	0.007	0.007	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.040	0.023	32.625	-0.002	-0.002	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.008	0.014	28.963	0.007	0.007	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.778	-0.871	26.413	-0.260	-0.260	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.031	-0.025	22.666	-0.006	-0.006	0.000	0.000	0.000	0.000
167	H	150	VAL	0	0.016	-0.004	25.647	0.006	0.006	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.054	-0.017	21.204	-0.022	-0.022	0.000	0.000	0.000	0.000
169	H	152	VAL	0	0.004	-0.015	24.082	0.019	0.019	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.014	0.002	23.226	-0.024	-0.024	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.002	0.015	24.943	0.024	0.024	0.000	0.000	0.000	0.000
172	H	155	ASN	0	0.026	0.003	26.531	-0.006	-0.006	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.010	-0.019	25.967	0.001	0.001	0.000	0.000	0.000	0.000
174	H	157	GLY	0	-0.025	-0.010	22.508	-0.016	-0.016	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.018	0.003	22.653	-0.009	-0.009	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.040	-0.007	25.108	0.011	0.011	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.014	-0.008	20.790	-0.003	-0.003	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.002	0.004	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.049	0.018	25.621	0.008	0.008	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.027	-0.010	24.917	0.010	0.010	0.000	0.000	0.000	0.000
181	H	164	HIS	0	-0.005	0.002	25.769	-0.016	-0.016	0.000	0.000	0.000	0.000
182	H	165	THR	0	0.014	0.005	24.744	0.020	0.020	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.025	-0.004	25.951	-0.012	-0.012	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.008	-0.006	25.936	-0.006	-0.006	0.000	0.000	0.000	0.000
185	H	168	ALA	0	0.007	0.012	27.825	0.015	0.015	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.018	0.000	30.388	0.002	0.002	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.009	-0.022	33.496	-0.004	-0.004	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.076	-0.052	35.110	0.012	0.012	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.073	0.018	38.726	-0.004	-0.004	0.000	0.000	0.000	0.000
190	H	173	SER	0	-0.035	-0.008	40.410	0.000	0.000	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.013	0.016	37.976	0.000	0.000	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.079	-0.026	36.127	-0.010	-0.010	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.031	0.009	31.241	0.003	0.003	0.000	0.000	0.000	0.000
194	H	177	SER	0	0.004	0.003	33.902	0.004	0.004	0.000	0.000	0.000	0.000
195	H	178	LEU	0	0.009	0.034	27.629	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	179	SER	0	0.024	0.005	31.220	0.012	0.012	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.026	-0.018	27.405	-0.009	-0.009	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.029	0.013	29.977	0.011	0.011	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.030	0.016	29.477	-0.011	-0.011	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.051	-0.026	31.003	0.013	0.013	0.000	0.000	0.000	0.000
201	H	184	VAL	0	0.007	0.005	32.053	-0.005	-0.005	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.062	0.027	34.200	0.005	0.005	0.000	0.000	0.000	0.000
203	H	186	SER	0	0.064	0.018	37.428	-0.005	-0.005	0.000	0.000	0.000	0.000
204	H	187	SER	0	0.023	0.016	40.570	-0.002	-0.002	0.000	0.000	0.000	0.000
205	H	188	SER	0	-0.035	-0.024	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.015	-0.010	38.301	-0.004	-0.004	0.000	0.000	0.000	0.000
207	H	190	GLY	0	-0.001	0.006	40.199	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.032	-0.015	39.477	0.000	0.000	0.000	0.000	0.000	0.000
209	H	192	GLN	0	0.000	0.009	33.733	-0.006	-0.006	0.000	0.000	0.000	0.000
210	H	193	THR	0	-0.039	-0.017	35.227	0.002	0.002	0.000	0.000	0.000	0.000
211	H	194	TYR	0	-0.003	-0.028	32.221	-0.010	-0.010	0.000	0.000	0.000	0.000
212	H	195	ILE	0	0.026	0.001	31.700	0.006	0.006	0.000	0.000	0.000	0.000
213	H	197	ASN	0	0.016	-0.021	26.728	-0.001	-0.001	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.002	0.004	27.072	-0.020	-0.020	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.018	-0.021	23.892	0.021	0.021	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.045	0.027	26.602	-0.009	-0.009	0.000	0.000	0.000	0.000
217	H	201	LYS	1	0.984	0.973	20.510	0.427	0.427	0.000	0.000	0.000	0.000
218	H	202	PRO	0	0.038	0.035	26.130	0.007	0.007	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.025	-0.013	28.786	0.014	0.014	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.057	-0.025	29.231	-0.002	-0.002	0.000	0.000	0.000	0.000
221	H	205	THR	0	-0.005	-0.008	30.585	0.011	0.011	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.959	0.967	27.467	0.219	0.219	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.011	-0.011	30.878	0.014	0.014	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.832	-0.894	30.377	-0.208	-0.208	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.902	0.951	32.972	0.140	0.140	0.000	0.000	0.000	0.000
226	H	210	ARG	1	0.962	0.984	34.657	0.103	0.103	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.013	-0.014	35.117	0.005	0.005	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.936	-0.962	37.843	-0.095	-0.095	0.000	0.000	0.000	0.000
229	H	213	PRO	0	-0.007	-0.005	40.360	0.000	0.000	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.974	0.986	41.748	0.069	0.069	0.000	0.000	0.000	0.000
231	H	215	SER	0	0.002	-0.001	43.847	0.000	0.000	0.000	0.000	0.000	0.000
232	H	216	CYS	0	-0.002	-0.004	45.490	0.003	0.003	0.000	0.000	0.000	0.000
233	H	217	ASP	-1	-0.815	-0.899	44.622	-0.073	-0.073	0.000	0.000	0.000	0.000
234	H	218	LYS	1	1.035	1.013	47.134	0.058	0.058	0.000	0.000	0.000	0.000
235	H	219	GLY	0	-0.006	-0.002	47.789	0.002	0.002	0.000	0.000	0.000	0.000
236	H	220	LEU	0	-0.041	-0.032	42.395	0.001	0.001	0.000	0.000	0.000	0.000
237	H	221	GLU	-1	-0.918	-0.971	46.471	-0.061	-0.061	0.000	0.000	0.000	0.000
238	H	222	VAL	0	-0.040	-0.009	49.409	0.002	0.002	0.000	0.000	0.000	0.000
239	H	223	LEU	0	-0.069	-0.026	45.222	0.002	0.002	0.000	0.000	0.000	0.000
240	H	224	PHE	0	-0.067	-0.019	43.468	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)