FMO DATABASE

FMODB ID: Z6GLN

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	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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2616943.310365
FMO2-HF: Nuclear repulsion	2525485.163712
FMO2-HF: Total energy	-91458.146653
FMO2-MP2: Total energy	-91724.266003

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.
0.813	3.928	1.334	-1.838	-2.609	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 : -0.002 / 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	H	3	GLN	0	0.012	0.003	3.673	-2.258	0.191	-0.015	-1.229	-1.205	0.004
4	H	4	LEU	0	0.011	0.005	6.448	0.278	0.278	0.000	0.000	0.000	0.000
5	H	5	VAL	0	-0.016	-0.011	9.552	0.100	0.100	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.006	-0.025	12.427	0.007	0.007	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.015	0.024	15.732	0.020	0.020	0.000	0.000	0.000	0.000
8	H	8	GLY	0	-0.026	-0.014	19.257	-0.016	-0.016	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.007	0.002	21.381	0.006	0.006	0.000	0.000	0.000	0.000
10	H	10	GLU	-1	-0.855	-0.926	23.790	-0.325	-0.325	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.013	0.006	26.933	0.000	0.000	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.827	0.913	28.584	0.285	0.285	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.942	0.975	32.180	0.177	0.177	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.028	0.004	34.765	-0.007	-0.007	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.018	-0.009	35.621	0.008	0.008	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.040	-0.007	33.381	0.001	0.001	0.000	0.000	0.000	0.000
17	H	17	SER	0	0.021	-0.002	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.043	-0.018	25.375	0.006	0.006	0.000	0.000	0.000	0.000
19	H	19	LYS	1	0.891	0.943	23.722	0.308	0.308	0.000	0.000	0.000	0.000
20	H	20	ILE	0	0.001	0.022	18.964	-0.004	-0.004	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.001	-0.013	18.908	-0.011	-0.011	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.025	0.001	12.955	-0.060	-0.060	0.000	0.000	0.000	0.000
23	H	23	LYS	1	0.970	0.992	14.039	0.575	0.575	0.000	0.000	0.000	0.000
24	H	24	THR	0	0.003	0.003	9.474	-0.124	-0.124	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.023	0.008	8.517	0.287	0.287	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.041	0.010	5.592	-0.883	-0.883	0.000	0.000	0.000	0.000
27	H	27	TYR	0	0.028	0.012	4.339	-0.280	-0.103	-0.001	-0.065	-0.111	0.000
28	H	28	ARG	1	0.847	0.914	6.232	0.123	0.123	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.026	0.001	9.253	-0.095	-0.095	0.000	0.000	0.000	0.000
30	H	30	ASN	0	0.022	-0.020	11.012	-0.047	-0.047	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.039	-0.014	10.287	0.072	0.072	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.017	-0.012	5.790	-0.324	-0.324	0.000	0.000	0.000	0.000
33	H	33	HIS	0	0.036	0.033	10.822	-0.067	-0.067	0.000	0.000	0.000	0.000
34	H	34	ILE	0	-0.030	-0.018	11.069	-0.209	-0.209	0.000	0.000	0.000	0.000
35	H	35	ASN	0	-0.013	-0.024	12.697	0.236	0.236	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.020	0.001	14.727	-0.110	-0.110	0.000	0.000	0.000	0.000
37	H	37	ILE	0	-0.010	0.001	14.568	0.062	0.062	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.808	0.891	18.273	0.260	0.260	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.027	0.015	20.728	0.039	0.039	0.000	0.000	0.000	0.000
40	H	40	THR	0	0.012	0.004	22.571	-0.001	-0.001	0.000	0.000	0.000	0.000
41	H	41	ALA	0	0.017	-0.002	26.288	0.005	0.005	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.011	0.000	28.974	0.010	0.010	0.000	0.000	0.000	0.000
43	H	43	ARG	1	0.831	0.892	28.086	0.242	0.242	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.041	0.053	25.634	0.004	0.004	0.000	0.000	0.000	0.000
45	H	45	PRO	0	-0.043	-0.024	20.735	-0.016	-0.016	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.705	-0.847	21.807	-0.243	-0.243	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.038	-0.018	17.339	-0.016	-0.016	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.052	-0.025	20.081	0.022	0.022	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.072	0.020	19.849	0.045	0.045	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.056	-0.012	16.520	-0.081	-0.081	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.012	-0.010	17.070	0.061	0.061	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.002	0.003	16.402	-0.073	-0.073	0.000	0.000	0.000	0.000
53	H	52	PRO	0	-0.025	-0.017	13.571	0.056	0.056	0.000	0.000	0.000	0.000
54	H	53	TYR	0	-0.013	0.015	16.487	0.047	0.047	0.000	0.000	0.000	0.000
55	H	54	SER	0	0.004	0.000	18.072	0.030	0.030	0.000	0.000	0.000	0.000
56	H	55	GLY	0	0.004	0.010	20.284	0.018	0.018	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.898	-0.959	21.017	-0.206	-0.206	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.889	0.936	20.930	0.205	0.205	0.000	0.000	0.000	0.000
59	H	58	ASN	0	0.020	0.027	21.273	0.042	0.042	0.000	0.000	0.000	0.000
60	H	59	LEU	0	0.004	0.004	22.033	-0.042	-0.042	0.000	0.000	0.000	0.000
61	H	60	ALA	0	0.041	0.019	24.153	0.026	0.026	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.044	0.001	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
63	H	62	ALA	0	-0.021	0.002	28.160	0.006	0.006	0.000	0.000	0.000	0.000
64	H	63	PHE	0	-0.033	-0.036	24.965	-0.004	-0.004	0.000	0.000	0.000	0.000
65	H	64	GLN	0	-0.023	-0.005	27.806	-0.012	-0.012	0.000	0.000	0.000	0.000
66	H	65	ASP	-1	-0.871	-0.922	29.278	-0.163	-0.163	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.697	0.811	29.007	0.237	0.237	0.000	0.000	0.000	0.000
68	H	67	VAL	0	0.015	-0.001	23.549	-0.013	-0.013	0.000	0.000	0.000	0.000
69	H	68	ILE	0	-0.019	0.002	25.847	0.012	0.012	0.000	0.000	0.000	0.000
70	H	69	MET	0	-0.036	-0.002	20.429	-0.041	-0.041	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.002	-0.016	21.282	0.036	0.036	0.000	0.000	0.000	0.000
72	H	71	THR	0	0.004	-0.009	16.978	-0.059	-0.059	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.831	-0.877	18.759	-0.364	-0.364	0.000	0.000	0.000	0.000
74	H	72	THR	0	0.012	-0.006	18.734	-0.016	-0.016	0.000	0.000	0.000	0.000
75	H	72	GLU	-1	-0.766	-0.826	12.865	-0.308	-0.308	0.000	0.000	0.000	0.000
76	H	72	VAL	0	0.014	0.006	15.948	0.072	0.072	0.000	0.000	0.000	0.000
77	H	72	PRO	0	-0.009	-0.018	14.976	-0.052	-0.052	0.000	0.000	0.000	0.000
78	H	72	VAL	0	-0.005	0.012	12.491	-0.011	-0.011	0.000	0.000	0.000	0.000
79	H	72	THR	0	0.013	0.011	10.651	0.078	0.078	0.000	0.000	0.000	0.000
80	H	72	SER	0	0.027	0.011	12.670	-0.060	-0.060	0.000	0.000	0.000	0.000
81	H	72	PHE	0	0.020	-0.003	7.375	0.028	0.028	0.000	0.000	0.000	0.000
82	H	73	THR	0	-0.073	-0.044	7.004	-0.177	-0.177	0.000	0.000	0.000	0.000
83	H	74	SER	0	-0.039	-0.045	9.448	0.069	0.069	0.000	0.000	0.000	0.000
84	H	75	THR	0	0.033	0.013	10.713	-0.250	-0.250	0.000	0.000	0.000	0.000
85	H	76	GLY	0	0.022	0.012	12.915	0.148	0.148	0.000	0.000	0.000	0.000
86	H	77	ALA	0	-0.038	-0.011	14.390	-0.087	-0.087	0.000	0.000	0.000	0.000
87	H	78	ALA	0	0.024	0.017	15.328	0.069	0.069	0.000	0.000	0.000	0.000
88	H	79	TYR	0	-0.107	-0.093	16.965	-0.035	-0.035	0.000	0.000	0.000	0.000
89	H	80	MET	0	-0.006	0.021	19.938	0.034	0.034	0.000	0.000	0.000	0.000
90	H	81	GLU	-1	-0.791	-0.879	21.650	-0.259	-0.259	0.000	0.000	0.000	0.000
91	H	82	ILE	0	0.034	0.022	25.376	0.011	0.011	0.000	0.000	0.000	0.000
92	H	82	ARG	1	0.887	0.915	27.271	0.219	0.219	0.000	0.000	0.000	0.000
93	H	82	ASN	0	0.004	0.001	31.074	0.000	0.000	0.000	0.000	0.000	0.000
94	H	82	LEU	0	-0.022	0.001	28.417	0.001	0.001	0.000	0.000	0.000	0.000
95	H	83	LYS	1	1.012	1.001	32.308	0.183	0.183	0.000	0.000	0.000	0.000
96	H	84	PHE	0	0.034	0.000	32.372	-0.012	-0.012	0.000	0.000	0.000	0.000
97	H	85	ASP	-1	-0.910	-0.948	32.069	-0.215	-0.215	0.000	0.000	0.000	0.000
98	H	86	ASP	-1	-0.744	-0.824	28.365	-0.255	-0.255	0.000	0.000	0.000	0.000
99	H	87	THR	0	-0.017	0.009	27.253	-0.027	-0.027	0.000	0.000	0.000	0.000
100	H	88	GLY	0	0.018	0.002	25.188	0.010	0.010	0.000	0.000	0.000	0.000
101	H	89	THR	0	-0.061	-0.018	18.932	-0.010	-0.010	0.000	0.000	0.000	0.000
102	H	90	TYR	0	-0.016	-0.027	19.655	0.006	0.006	0.000	0.000	0.000	0.000
103	H	91	PHE	0	0.020	0.015	14.263	-0.021	-0.021	0.000	0.000	0.000	0.000
104	H	93	ALA	0	0.039	0.001	10.139	-0.124	-0.124	0.000	0.000	0.000	0.000
105	H	94	LYS	1	0.850	0.966	3.574	5.674	5.956	0.003	-0.080	-0.204	0.000
106	H	95	GLY	0	0.030	0.021	8.683	-0.060	-0.060	0.000	0.000	0.000	0.000
107	H	96	LEU	0	-0.041	-0.020	8.303	-0.215	-0.215	0.000	0.000	0.000	0.000
108	H	97	LEU	0	0.053	0.006	8.702	0.179	0.179	0.000	0.000	0.000	0.000
109	H	98	ARG	1	0.919	0.961	8.967	-0.995	-0.995	0.000	0.000	0.000	0.000
110	H	99	ASP	-1	-0.858	-0.929	11.605	-0.064	-0.064	0.000	0.000	0.000	0.000
111	H	100	GLY	0	0.023	-0.002	14.355	-0.038	-0.038	0.000	0.000	0.000	0.000
112	H	100	SER	0	-0.014	0.004	16.494	0.001	0.001	0.000	0.000	0.000	0.000
113	H	100	SER	0	-0.042	-0.030	17.242	-0.027	-0.027	0.000	0.000	0.000	0.000
114	H	100	THR	0	0.020	0.030	13.115	-0.033	-0.033	0.000	0.000	0.000	0.000
115	H	100	TRP	0	-0.009	-0.011	12.481	-0.137	-0.137	0.000	0.000	0.000	0.000
116	H	100	LEU	0	0.011	0.023	13.316	-0.118	-0.118	0.000	0.000	0.000	0.000
117	H	100	PRO	0	-0.017	-0.005	11.323	-0.103	-0.103	0.000	0.000	0.000	0.000
118	H	101	TYR	0	0.011	-0.001	4.417	-0.088	0.083	-0.001	-0.008	-0.161	0.000
119	H	102	LEU	0	-0.043	-0.008	2.380	-0.666	-0.630	1.348	-0.456	-0.928	-0.003
120	H	103	TRP	0	0.000	-0.015	6.356	0.175	0.175	0.000	0.000	0.000	0.000
121	H	104	GLY	0	0.035	0.018	8.998	-0.213	-0.213	0.000	0.000	0.000	0.000
122	H	105	GLN	0	-0.010	-0.006	11.187	-0.038	-0.038	0.000	0.000	0.000	0.000
123	H	106	GLY	0	-0.007	0.008	13.502	0.101	0.101	0.000	0.000	0.000	0.000
124	H	107	THR	0	-0.054	-0.035	16.534	-0.008	-0.008	0.000	0.000	0.000	0.000
125	H	108	LEU	0	-0.015	-0.004	19.799	0.018	0.018	0.000	0.000	0.000	0.000
126	H	109	LEU	0	0.012	0.011	23.121	0.013	0.013	0.000	0.000	0.000	0.000
127	H	110	THR	0	0.024	0.004	25.807	0.013	0.013	0.000	0.000	0.000	0.000
128	H	111	VAL	0	-0.008	-0.001	29.345	0.005	0.005	0.000	0.000	0.000	0.000
129	H	112	SER	0	0.028	0.004	32.111	0.013	0.013	0.000	0.000	0.000	0.000
130	H	113	SER	0	0.041	0.002	35.469	-0.003	-0.003	0.000	0.000	0.000	0.000
131	H	114	ALA	0	-0.019	0.009	37.398	0.008	0.008	0.000	0.000	0.000	0.000
132	H	115	SER	0	-0.002	-0.016	36.974	-0.009	-0.009	0.000	0.000	0.000	0.000
133	H	116	THR	0	-0.004	-0.001	32.582	0.000	0.000	0.000	0.000	0.000	0.000
134	H	117	LYS	1	0.835	0.914	34.959	0.172	0.172	0.000	0.000	0.000	0.000
135	H	118	GLY	0	0.064	0.040	33.918	-0.010	-0.010	0.000	0.000	0.000	0.000
136	H	119	PRO	0	-0.043	-0.008	31.966	0.011	0.011	0.000	0.000	0.000	0.000
137	H	120	SER	0	-0.022	-0.005	35.182	0.005	0.005	0.000	0.000	0.000	0.000
138	H	121	VAL	0	0.001	-0.008	33.448	-0.002	-0.002	0.000	0.000	0.000	0.000
139	H	122	PHE	0	-0.014	-0.011	36.596	0.008	0.008	0.000	0.000	0.000	0.000
140	H	123	PRO	0	0.018	0.015	37.454	-0.008	-0.008	0.000	0.000	0.000	0.000
141	H	124	LEU	0	-0.030	-0.011	35.294	0.004	0.004	0.000	0.000	0.000	0.000
142	H	125	ALA	0	0.023	0.002	38.438	-0.002	-0.002	0.000	0.000	0.000	0.000
143	H	126	PRO	0	0.012	0.010	39.425	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	127	SER	0	-0.029	0.012	39.928	0.005	0.005	0.000	0.000	0.000	0.000
145	H	128	SER	0	-0.009	-0.019	40.369	-0.004	-0.004	0.000	0.000	0.000	0.000
146	H	129	LYS	1	0.885	0.949	33.360	0.123	0.123	0.000	0.000	0.000	0.000
147	H	130	SER	0	0.017	-0.002	40.069	0.004	0.004	0.000	0.000	0.000	0.000
148	H	131	THR	0	0.061	0.024	41.983	-0.002	-0.002	0.000	0.000	0.000	0.000
149	H	132	SER	0	-0.017	-0.002	45.019	0.000	0.000	0.000	0.000	0.000	0.000
150	H	133	GLY	0	0.010	0.006	40.865	0.002	0.002	0.000	0.000	0.000	0.000
151	H	134	GLY	0	0.028	0.030	40.516	-0.001	-0.001	0.000	0.000	0.000	0.000
152	H	135	THR	0	-0.074	-0.026	36.747	-0.005	-0.005	0.000	0.000	0.000	0.000
153	H	136	ALA	0	0.043	0.016	37.757	0.003	0.003	0.000	0.000	0.000	0.000
154	H	137	ALA	0	-0.031	-0.013	35.595	-0.007	-0.007	0.000	0.000	0.000	0.000
155	H	138	LEU	0	0.034	0.034	34.298	0.007	0.007	0.000	0.000	0.000	0.000
156	H	139	GLY	0	0.041	-0.006	33.534	-0.010	-0.010	0.000	0.000	0.000	0.000
157	H	140	CYS	0	-0.095	-0.003	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
158	H	141	LEU	0	0.021	0.022	33.525	-0.009	-0.009	0.000	0.000	0.000	0.000
159	H	142	VAL	0	-0.017	-0.019	30.731	0.005	0.005	0.000	0.000	0.000	0.000
160	H	143	LYS	1	0.921	0.934	33.976	0.131	0.131	0.000	0.000	0.000	0.000
161	H	144	ASP	-1	-0.771	-0.868	36.763	-0.147	-0.147	0.000	0.000	0.000	0.000
162	H	145	TYR	0	-0.029	-0.035	29.196	0.010	0.010	0.000	0.000	0.000	0.000
163	H	146	PHE	0	0.048	0.030	32.921	-0.003	-0.003	0.000	0.000	0.000	0.000
164	H	147	PRO	0	0.003	0.011	29.197	0.009	0.009	0.000	0.000	0.000	0.000
165	H	148	GLU	-1	-0.769	-0.863	26.709	-0.290	-0.290	0.000	0.000	0.000	0.000
166	H	149	PRO	0	-0.036	-0.027	22.920	-0.007	-0.007	0.000	0.000	0.000	0.000
167	H	150	VAL	0	0.015	-0.003	25.921	0.008	0.008	0.000	0.000	0.000	0.000
168	H	151	THR	0	-0.050	-0.016	21.386	-0.023	-0.023	0.000	0.000	0.000	0.000
169	H	152	VAL	0	0.000	-0.020	24.316	0.021	0.021	0.000	0.000	0.000	0.000
170	H	153	SER	0	-0.016	0.003	23.380	-0.025	-0.025	0.000	0.000	0.000	0.000
171	H	154	TRP	0	0.007	0.016	25.140	0.024	0.024	0.000	0.000	0.000	0.000
172	H	155	ASN	0	0.014	-0.010	26.689	-0.008	-0.008	0.000	0.000	0.000	0.000
173	H	156	SER	0	-0.012	-0.020	26.142	0.002	0.002	0.000	0.000	0.000	0.000
174	H	157	GLY	0	-0.013	-0.003	22.672	-0.014	-0.014	0.000	0.000	0.000	0.000
175	H	158	ALA	0	-0.022	0.003	22.786	-0.008	-0.008	0.000	0.000	0.000	0.000
176	H	159	LEU	0	-0.037	-0.006	25.230	0.011	0.011	0.000	0.000	0.000	0.000
177	H	160	THR	0	0.019	-0.006	20.862	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	161	SER	0	0.009	0.007	23.880	-0.008	-0.008	0.000	0.000	0.000	0.000
179	H	162	GLY	0	0.050	0.020	25.697	0.009	0.009	0.000	0.000	0.000	0.000
180	H	163	VAL	0	-0.035	-0.015	25.060	0.010	0.010	0.000	0.000	0.000	0.000
181	H	164	HIS	0	-0.013	-0.001	25.892	-0.016	-0.016	0.000	0.000	0.000	0.000
182	H	165	THR	0	0.009	0.000	24.923	0.021	0.021	0.000	0.000	0.000	0.000
183	H	166	PHE	0	-0.016	0.002	26.128	-0.014	-0.014	0.000	0.000	0.000	0.000
184	H	167	PRO	0	0.012	-0.004	26.156	-0.006	-0.006	0.000	0.000	0.000	0.000
185	H	168	ALA	0	0.003	0.008	28.030	0.017	0.017	0.000	0.000	0.000	0.000
186	H	169	VAL	0	-0.015	-0.001	30.615	0.001	0.001	0.000	0.000	0.000	0.000
187	H	170	LEU	0	-0.017	-0.025	33.462	-0.004	-0.004	0.000	0.000	0.000	0.000
188	H	171	GLN	0	-0.051	-0.030	35.352	0.012	0.012	0.000	0.000	0.000	0.000
189	H	172	SER	0	0.079	0.025	38.972	-0.005	-0.005	0.000	0.000	0.000	0.000
190	H	173	SER	0	-0.033	-0.008	40.745	0.000	0.000	0.000	0.000	0.000	0.000
191	H	174	GLY	0	0.010	0.014	38.241	0.000	0.000	0.000	0.000	0.000	0.000
192	H	175	LEU	0	-0.086	-0.029	36.393	-0.011	-0.011	0.000	0.000	0.000	0.000
193	H	176	TYR	0	0.030	0.009	30.949	0.004	0.004	0.000	0.000	0.000	0.000
194	H	177	SER	0	-0.010	-0.015	34.162	0.005	0.005	0.000	0.000	0.000	0.000
195	H	178	LEU	0	0.010	0.035	27.876	-0.003	-0.003	0.000	0.000	0.000	0.000
196	H	179	SER	0	0.029	0.005	31.443	0.014	0.014	0.000	0.000	0.000	0.000
197	H	180	SER	0	-0.030	-0.015	27.623	-0.010	-0.010	0.000	0.000	0.000	0.000
198	H	181	VAL	0	0.028	0.009	30.143	0.012	0.012	0.000	0.000	0.000	0.000
199	H	182	VAL	0	0.031	0.018	29.360	-0.012	-0.012	0.000	0.000	0.000	0.000
200	H	183	THR	0	-0.039	-0.016	31.110	0.013	0.013	0.000	0.000	0.000	0.000
201	H	184	VAL	0	0.005	0.004	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
202	H	185	PRO	0	0.070	0.031	34.285	0.004	0.004	0.000	0.000	0.000	0.000
203	H	186	SER	0	0.060	0.019	37.498	-0.004	-0.004	0.000	0.000	0.000	0.000
204	H	187	SER	0	0.027	0.016	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
205	H	188	SER	0	-0.037	-0.025	36.803	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	189	LEU	0	-0.020	-0.013	38.417	-0.004	-0.004	0.000	0.000	0.000	0.000
207	H	190	GLY	0	0.003	0.006	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	191	THR	0	-0.036	-0.021	39.710	0.000	0.000	0.000	0.000	0.000	0.000
209	H	192	GLN	0	0.007	0.018	33.616	-0.003	-0.003	0.000	0.000	0.000	0.000
210	H	193	THR	0	-0.029	-0.005	35.235	0.001	0.001	0.000	0.000	0.000	0.000
211	H	194	TYR	0	-0.003	-0.022	32.362	-0.010	-0.010	0.000	0.000	0.000	0.000
212	H	195	ILE	0	0.022	-0.001	31.704	0.005	0.005	0.000	0.000	0.000	0.000
213	H	197	ASN	0	0.010	-0.021	26.927	0.001	0.001	0.000	0.000	0.000	0.000
214	H	198	VAL	0	0.003	0.002	27.299	-0.021	-0.021	0.000	0.000	0.000	0.000
215	H	199	ASN	0	-0.030	-0.030	24.621	0.016	0.016	0.000	0.000	0.000	0.000
216	H	200	HIS	0	0.056	0.046	26.871	-0.008	-0.008	0.000	0.000	0.000	0.000
217	H	201	LYS	1	1.009	0.987	20.777	0.447	0.447	0.000	0.000	0.000	0.000
218	H	202	PRO	0	0.024	0.027	26.489	0.009	0.009	0.000	0.000	0.000	0.000
219	H	203	SER	0	-0.024	-0.026	29.089	0.014	0.014	0.000	0.000	0.000	0.000
220	H	204	ASN	0	-0.067	-0.032	29.353	0.000	0.000	0.000	0.000	0.000	0.000
221	H	205	THR	0	0.007	0.004	30.880	0.013	0.013	0.000	0.000	0.000	0.000
222	H	206	LYS	1	0.883	0.926	27.672	0.211	0.211	0.000	0.000	0.000	0.000
223	H	207	VAL	0	-0.015	-0.017	31.143	0.015	0.015	0.000	0.000	0.000	0.000
224	H	208	ASP	-1	-0.813	-0.887	30.469	-0.218	-0.218	0.000	0.000	0.000	0.000
225	H	209	LYS	1	0.925	0.967	33.198	0.149	0.149	0.000	0.000	0.000	0.000
226	H	210	ARG	1	0.975	0.990	34.856	0.105	0.105	0.000	0.000	0.000	0.000
227	H	211	VAL	0	-0.019	-0.019	35.301	0.004	0.004	0.000	0.000	0.000	0.000
228	H	212	GLU	-1	-0.910	-0.956	38.023	-0.100	-0.100	0.000	0.000	0.000	0.000
229	H	213	PRO	0	-0.021	-0.012	40.500	-0.001	-0.001	0.000	0.000	0.000	0.000
230	H	214	LYS	1	0.882	0.940	41.898	0.075	0.075	0.000	0.000	0.000	0.000
231	H	215	SER	0	-0.002	-0.027	44.152	-0.001	-0.001	0.000	0.000	0.000	0.000
232	H	216	CYS	0	-0.004	-0.015	45.638	0.004	0.004	0.000	0.000	0.000	0.000
233	H	217	ASP	-1	-0.802	-0.872	44.615	-0.081	-0.081	0.000	0.000	0.000	0.000
234	H	218	LYS	1	1.039	1.004	47.271	0.064	0.064	0.000	0.000	0.000	0.000
235	H	219	GLY	0	0.012	0.010	47.889	0.003	0.003	0.000	0.000	0.000	0.000
236	H	220	LEU	0	-0.040	-0.030	42.566	0.001	0.001	0.000	0.000	0.000	0.000
237	H	221	GLU	-1	-0.886	-0.949	46.580	-0.066	-0.066	0.000	0.000	0.000	0.000
238	H	222	VAL	0	-0.039	-0.007	49.528	0.002	0.002	0.000	0.000	0.000	0.000
239	H	223	LEU	0	-0.066	-0.024	45.333	0.002	0.002	0.000	0.000	0.000	0.000
240	H	224	PHE	0	-0.054	-0.011	43.605	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)