FMO DATABASE

FMODB ID: 6N5MZ

Calculation Name: 3QHZ-H-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 3QHZ

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2362913.798357
FMO2-HF: Nuclear repulsion	2277051.206727
FMO2-HF: Total energy	-85862.59163
FMO2-MP2: Total energy	-86111.423233

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.
0.584	3.242	0.009	-1.193	-1.472	0.003

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 : 0.007 / q_NPA : -0.001

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	ASN	0	-0.094	-0.048	3.555	-0.306	1.903	0.006	-1.062	-1.152	0.003
4	H	4	LEU	0	0.094	0.049	5.704	0.540	0.540	0.000	0.000	0.000	0.000
5	H	5	ARG	1	0.890	0.942	8.265	1.367	1.367	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.694	-0.840	11.546	-0.698	-0.698	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.074	-0.036	14.749	0.028	0.028	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.065	0.025	16.830	0.003	0.003	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.019	0.008	20.600	-0.001	-0.001	0.000	0.000	0.000	0.000
10	H	10	ALA	0	0.054	0.016	22.820	-0.013	-0.013	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.059	-0.026	24.372	-0.002	-0.002	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.010	0.013	28.142	0.009	0.009	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.855	0.929	30.421	0.065	0.065	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.043	0.006	34.269	-0.002	-0.002	0.000	0.000	0.000	0.000
15	H	15	THR	0	-0.056	-0.021	36.343	0.011	0.011	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.007	0.005	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.010	-0.006	29.497	-0.009	-0.009	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.022	0.009	24.809	0.007	0.007	0.000	0.000	0.000	0.000
19	H	19	THR	0	0.002	-0.018	23.109	0.004	0.004	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.052	-0.018	20.406	0.002	0.002	0.000	0.000	0.000	0.000
21	H	21	THR	0	0.017	0.011	16.135	0.010	0.010	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.095	-0.020	14.978	-0.045	-0.045	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.023	0.012	11.280	0.160	0.160	0.000	0.000	0.000	0.000
24	H	24	PHE	0	0.035	0.006	9.103	-0.237	-0.237	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.006	0.013	6.155	0.607	0.607	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.031	0.004	3.755	-1.431	-1.169	0.004	-0.112	-0.153	0.000
27	H	27	PHE	0	0.036	0.004	4.332	-0.258	-0.071	-0.001	-0.019	-0.167	0.000
28	H	28	SER	0	0.051	0.032	7.743	0.237	0.237	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.018	0.010	9.908	0.102	0.102	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.038	-0.018	11.325	-0.019	-0.019	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.042	-0.045	11.671	-0.001	-0.001	0.000	0.000	0.000	0.000
32	H	32	SER	0	-0.059	-0.020	14.254	0.047	0.047	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.016	-0.009	17.715	-0.016	-0.016	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.037	0.010	13.806	-0.057	-0.057	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.006	0.007	18.632	0.042	0.042	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.019	-0.011	16.074	-0.088	-0.088	0.000	0.000	0.000	0.000
37	H	35	SER	0	0.021	0.009	18.637	0.095	0.095	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.024	-0.021	18.481	-0.073	-0.073	0.000	0.000	0.000	0.000
39	H	37	ILE	0	0.002	0.004	20.392	0.041	0.041	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.750	0.857	22.058	0.209	0.209	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.026	0.015	23.448	-0.029	-0.029	0.000	0.000	0.000	0.000
42	H	40	PRO	0	0.040	0.022	25.734	0.000	0.000	0.000	0.000	0.000	0.000
43	H	41	PRO	0	-0.004	-0.010	28.143	-0.010	-0.010	0.000	0.000	0.000	0.000
44	H	42	GLY	0	0.003	0.008	28.549	0.015	0.015	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.922	0.972	29.148	0.196	0.196	0.000	0.000	0.000	0.000
46	H	44	ALA	0	0.042	0.019	28.122	-0.020	-0.020	0.000	0.000	0.000	0.000
47	H	45	LEU	0	0.002	0.003	22.372	0.004	0.004	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.826	-0.902	26.199	-0.210	-0.210	0.000	0.000	0.000	0.000
49	H	47	TRP	0	0.002	-0.005	23.920	-0.003	-0.003	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.040	-0.019	24.683	0.028	0.028	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.035	0.004	24.995	0.029	0.029	0.000	0.000	0.000	0.000
52	H	50	LEU	0	-0.040	-0.001	22.648	-0.037	-0.037	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.007	-0.007	21.248	0.040	0.040	0.000	0.000	0.000	0.000
54	H	52	ASP	-1	-0.741	-0.848	21.462	-0.352	-0.352	0.000	0.000	0.000	0.000
55	H	52	TRP	0	-0.030	-0.016	15.334	0.009	0.009	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.807	-0.898	19.115	-0.282	-0.282	0.000	0.000	0.000	0.000
57	H	54	ASP	-1	-0.848	-0.913	21.634	-0.200	-0.200	0.000	0.000	0.000	0.000
58	H	55	ASP	-1	-0.878	-0.950	24.441	-0.158	-0.158	0.000	0.000	0.000	0.000
59	H	56	THR	0	-0.077	-0.048	26.910	0.015	0.015	0.000	0.000	0.000	0.000
60	H	57	TYR	0	-0.027	-0.024	26.219	-0.022	-0.022	0.000	0.000	0.000	0.000
61	H	58	TYR	0	-0.058	-0.033	26.309	0.026	0.026	0.000	0.000	0.000	0.000
62	H	59	ILE	0	-0.008	-0.011	27.790	-0.018	-0.018	0.000	0.000	0.000	0.000
63	H	60	THR	0	0.009	0.013	29.812	0.013	0.013	0.000	0.000	0.000	0.000
64	H	61	TYR	0	0.059	0.019	31.392	0.016	0.016	0.000	0.000	0.000	0.000
65	H	62	SER	0	0.018	0.010	33.900	0.019	0.019	0.000	0.000	0.000	0.000
66	H	62	SER	0	0.019	-0.004	35.724	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	62	SER	0	0.014	0.017	35.811	0.004	0.004	0.000	0.000	0.000	0.000
68	H	63	LEU	0	0.000	0.002	30.612	-0.001	-0.001	0.000	0.000	0.000	0.000
69	H	64	LYS	1	0.918	0.958	33.361	0.138	0.138	0.000	0.000	0.000	0.000
70	H	65	THR	0	-0.013	-0.001	34.709	0.001	0.001	0.000	0.000	0.000	0.000
71	H	66	ARG	1	0.725	0.829	33.451	0.155	0.155	0.000	0.000	0.000	0.000
72	H	67	LEU	0	-0.011	0.003	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
73	H	68	THR	0	-0.004	-0.003	28.018	0.016	0.016	0.000	0.000	0.000	0.000
74	H	69	ILE	0	-0.018	-0.004	22.051	-0.014	-0.014	0.000	0.000	0.000	0.000
75	H	70	SER	0	-0.013	0.007	23.558	0.027	0.027	0.000	0.000	0.000	0.000
76	H	71	LYS	1	0.841	0.904	20.214	0.172	0.172	0.000	0.000	0.000	0.000
77	H	72	ASP	-1	-0.747	-0.822	18.868	0.034	0.034	0.000	0.000	0.000	0.000
78	H	73	THR	0	0.051	0.006	17.093	-0.008	-0.008	0.000	0.000	0.000	0.000
79	H	74	SER	0	-0.090	-0.064	16.424	0.038	0.038	0.000	0.000	0.000	0.000
80	H	75	LYS	1	0.835	0.893	14.892	0.017	0.017	0.000	0.000	0.000	0.000
81	H	76	SER	0	-0.037	0.002	11.749	-0.045	-0.045	0.000	0.000	0.000	0.000
82	H	77	GLN	0	-0.030	-0.030	13.146	-0.076	-0.076	0.000	0.000	0.000	0.000
83	H	78	VAL	0	0.028	0.011	15.744	0.031	0.031	0.000	0.000	0.000	0.000
84	H	79	VAL	0	-0.017	-0.003	18.520	-0.034	-0.034	0.000	0.000	0.000	0.000
85	H	80	LEU	0	0.010	0.018	21.036	0.013	0.013	0.000	0.000	0.000	0.000
86	H	81	THR	0	-0.005	-0.025	23.616	0.025	0.025	0.000	0.000	0.000	0.000
87	H	82	MET	0	-0.043	-0.006	26.798	-0.012	-0.012	0.000	0.000	0.000	0.000
88	H	82	THR	0	0.053	0.020	29.581	0.006	0.006	0.000	0.000	0.000	0.000
89	H	82	ASN	0	0.004	-0.004	32.986	0.000	0.000	0.000	0.000	0.000	0.000
90	H	82	MET	0	-0.024	0.012	29.164	-0.008	-0.008	0.000	0.000	0.000	0.000
91	H	83	ASP	-1	-0.789	-0.909	33.573	-0.107	-0.107	0.000	0.000	0.000	0.000
92	H	84	PRO	0	0.006	-0.004	33.805	-0.011	-0.011	0.000	0.000	0.000	0.000
93	H	85	VAL	0	-0.034	-0.015	33.728	-0.011	-0.011	0.000	0.000	0.000	0.000
94	H	86	ASP	-1	-0.751	-0.833	30.392	-0.178	-0.178	0.000	0.000	0.000	0.000
95	H	87	THR	0	-0.036	-0.006	29.152	-0.015	-0.015	0.000	0.000	0.000	0.000
96	H	88	ALA	0	-0.013	-0.010	26.342	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	89	THR	0	-0.017	0.004	20.509	0.013	0.013	0.000	0.000	0.000	0.000
98	H	90	TYR	0	0.005	-0.014	21.728	-0.003	-0.003	0.000	0.000	0.000	0.000
99	H	91	TYR	0	0.003	-0.026	17.203	-0.032	-0.032	0.000	0.000	0.000	0.000
100	H	93	ALA	0	0.010	0.003	15.275	-0.110	-0.110	0.000	0.000	0.000	0.000
101	H	94	ARG	1	0.776	0.850	9.308	1.636	1.636	0.000	0.000	0.000	0.000
102	H	95	THR	0	-0.004	-0.012	15.803	0.007	0.007	0.000	0.000	0.000	0.000
103	H	96	LEU	0	-0.013	-0.010	13.127	0.032	0.032	0.000	0.000	0.000	0.000
104	H	97	ARG	1	0.858	0.957	17.240	0.358	0.358	0.000	0.000	0.000	0.000
105	H	98	VAL	0	-0.002	-0.015	18.737	-0.033	-0.033	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.046	-0.039	21.118	0.036	0.036	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.014	0.006	24.576	-0.009	-0.009	0.000	0.000	0.000	0.000
108	H	100	ASP	-1	-0.863	-0.910	27.218	-0.251	-0.251	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.067	-0.045	27.317	-0.002	-0.002	0.000	0.000	0.000	0.000
110	H	100	VAL	0	0.012	0.012	22.702	-0.002	-0.002	0.000	0.000	0.000	0.000
111	H	100	ARG	1	0.923	0.963	22.468	0.295	0.295	0.000	0.000	0.000	0.000
112	H	100	ASP	-1	-0.887	-0.944	18.824	-0.604	-0.604	0.000	0.000	0.000	0.000
113	H	100	PHE	0	-0.020	-0.009	18.297	0.013	0.013	0.000	0.000	0.000	0.000
114	H	101	ASP	-1	-0.700	-0.809	13.274	-1.250	-1.250	0.000	0.000	0.000	0.000
115	H	102	LEU	0	-0.053	-0.005	8.759	-0.156	-0.156	0.000	0.000	0.000	0.000
116	H	103	TRP	0	-0.006	-0.022	12.415	0.179	0.179	0.000	0.000	0.000	0.000
117	H	104	GLY	0	0.003	0.017	11.474	-0.228	-0.228	0.000	0.000	0.000	0.000
118	H	105	ARG	1	0.728	0.827	11.795	0.691	0.691	0.000	0.000	0.000	0.000
119	H	106	GLY	0	0.042	0.021	13.907	0.088	0.088	0.000	0.000	0.000	0.000
120	H	107	THR	0	-0.066	-0.033	16.826	-0.010	-0.010	0.000	0.000	0.000	0.000
121	H	108	LEU	0	0.004	0.017	19.390	0.013	0.013	0.000	0.000	0.000	0.000
122	H	109	VAL	0	-0.013	-0.005	22.887	0.014	0.014	0.000	0.000	0.000	0.000
123	H	110	THR	0	-0.010	-0.009	25.607	0.001	0.001	0.000	0.000	0.000	0.000
124	H	111	VAL	0	0.013	0.009	29.076	0.010	0.010	0.000	0.000	0.000	0.000
125	H	112	SER	0	0.028	0.000	32.031	0.007	0.007	0.000	0.000	0.000	0.000
126	H	113	SER	0	0.051	0.019	34.610	0.001	0.001	0.000	0.000	0.000	0.000
127	H	114	ALA	0	0.006	0.028	35.376	0.009	0.009	0.000	0.000	0.000	0.000
128	H	115	SER	0	0.024	-0.011	33.975	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	116	THR	0	-0.052	-0.024	29.325	0.000	0.000	0.000	0.000	0.000	0.000
130	H	117	LYS	1	0.850	0.915	31.496	0.064	0.064	0.000	0.000	0.000	0.000
131	H	118	GLY	0	0.058	0.035	29.507	-0.011	-0.011	0.000	0.000	0.000	0.000
132	H	119	PRO	0	-0.033	-0.012	27.776	0.002	0.002	0.000	0.000	0.000	0.000
133	H	120	SER	0	-0.018	-0.004	31.035	0.011	0.011	0.000	0.000	0.000	0.000
134	H	121	VAL	0	0.000	-0.003	29.305	-0.009	-0.009	0.000	0.000	0.000	0.000
135	H	122	PHE	0	0.009	0.001	32.612	0.010	0.010	0.000	0.000	0.000	0.000
136	H	123	PRO	0	-0.013	-0.004	33.655	-0.007	-0.007	0.000	0.000	0.000	0.000
137	H	124	LEU	0	-0.033	-0.015	32.883	0.002	0.002	0.000	0.000	0.000	0.000
138	H	125	ALA	0	0.017	0.007	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	126	PRO	0	-0.013	0.008	35.413	-0.001	-0.001	0.000	0.000	0.000	0.000
140	H	136	GLY	0	0.037	0.008	38.586	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	137	THR	0	-0.037	-0.015	33.878	0.003	0.003	0.000	0.000	0.000	0.000
142	H	138	ALA	0	0.005	0.009	34.838	0.005	0.005	0.000	0.000	0.000	0.000
143	H	139	ALA	0	0.012	0.009	32.965	-0.006	-0.006	0.000	0.000	0.000	0.000
144	H	140	LEU	0	0.002	0.019	29.898	0.008	0.008	0.000	0.000	0.000	0.000
145	H	141	GLY	0	0.055	0.000	30.299	-0.012	-0.012	0.000	0.000	0.000	0.000
146	H	142	CYS	0	-0.084	0.001	25.195	0.010	0.010	0.000	0.000	0.000	0.000
147	H	143	LEU	0	0.032	0.040	30.250	-0.013	-0.013	0.000	0.000	0.000	0.000
148	H	144	VAL	0	-0.030	-0.025	27.800	0.012	0.012	0.000	0.000	0.000	0.000
149	H	145	LYS	1	0.896	0.919	31.069	0.053	0.053	0.000	0.000	0.000	0.000
150	H	146	ASP	-1	-0.779	-0.874	33.206	-0.060	-0.060	0.000	0.000	0.000	0.000
151	H	147	TYR	0	-0.001	-0.011	27.480	0.013	0.013	0.000	0.000	0.000	0.000
152	H	148	PHE	0	0.056	0.029	30.966	-0.009	-0.009	0.000	0.000	0.000	0.000
153	H	149	PRO	0	0.028	0.034	27.147	0.015	0.015	0.000	0.000	0.000	0.000
154	H	150	GLU	-1	-0.741	-0.857	25.600	-0.191	-0.191	0.000	0.000	0.000	0.000
155	H	151	PRO	0	-0.041	-0.021	21.012	0.000	0.000	0.000	0.000	0.000	0.000
156	H	152	VAL	0	-0.011	-0.013	23.403	0.018	0.018	0.000	0.000	0.000	0.000
157	H	153	THR	0	-0.091	-0.044	18.268	-0.033	-0.033	0.000	0.000	0.000	0.000
158	H	154	VAL	0	0.014	-0.012	21.132	0.032	0.032	0.000	0.000	0.000	0.000
159	H	156	SER	0	-0.030	-0.003	18.790	-0.032	-0.032	0.000	0.000	0.000	0.000
160	H	157	TRP	0	0.025	0.010	20.815	0.028	0.028	0.000	0.000	0.000	0.000
161	H	162	ASN	0	0.000	-0.019	20.980	-0.010	-0.010	0.000	0.000	0.000	0.000
162	H	163	SER	0	-0.010	-0.015	19.381	0.010	0.010	0.000	0.000	0.000	0.000
163	H	164	GLY	0	-0.003	0.006	16.483	0.021	0.021	0.000	0.000	0.000	0.000
164	H	165	ALA	0	-0.037	-0.010	17.253	-0.027	-0.027	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.042	-0.011	19.143	-0.003	-0.003	0.000	0.000	0.000	0.000
166	H	167	THR	0	0.022	-0.002	17.084	-0.009	-0.009	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.031	0.011	20.567	-0.022	-0.022	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.057	0.028	23.057	0.018	0.018	0.000	0.000	0.000	0.000
169	H	171	VAL	0	-0.059	-0.019	22.454	0.012	0.012	0.000	0.000	0.000	0.000
170	H	172	HIS	0	0.013	0.011	23.995	-0.032	-0.032	0.000	0.000	0.000	0.000
171	H	173	THR	0	-0.010	-0.006	22.880	0.031	0.031	0.000	0.000	0.000	0.000
172	H	174	PHE	0	-0.016	0.007	25.093	-0.021	-0.021	0.000	0.000	0.000	0.000
173	H	175	PRO	0	0.025	-0.007	26.042	0.002	0.002	0.000	0.000	0.000	0.000
174	H	176	ALA	0	-0.003	0.008	27.452	0.016	0.016	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.015	0.001	29.741	-0.005	-0.005	0.000	0.000	0.000	0.000
176	H	178	LEU	0	-0.023	-0.012	33.425	0.005	0.005	0.000	0.000	0.000	0.000
177	H	179	GLN	0	-0.013	0.000	34.645	0.000	0.000	0.000	0.000	0.000	0.000
178	H	180	SER	0	0.032	0.006	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
179	H	182	SER	0	-0.009	-0.006	39.216	0.000	0.000	0.000	0.000	0.000	0.000
180	H	183	GLY	0	0.007	0.007	37.298	0.003	0.003	0.000	0.000	0.000	0.000
181	H	184	LEU	0	-0.076	-0.025	34.622	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	185	TYR	0	0.036	0.010	30.764	-0.004	-0.004	0.000	0.000	0.000	0.000
183	H	186	SER	0	-0.002	-0.019	32.258	0.013	0.013	0.000	0.000	0.000	0.000
184	H	187	LEU	0	0.006	0.024	25.657	-0.007	-0.007	0.000	0.000	0.000	0.000
185	H	188	SER	0	-0.004	-0.023	29.329	0.020	0.020	0.000	0.000	0.000	0.000
186	H	189	SER	0	-0.015	0.002	24.907	-0.013	-0.013	0.000	0.000	0.000	0.000
187	H	190	VAL	0	0.023	-0.002	27.414	0.019	0.019	0.000	0.000	0.000	0.000
188	H	191	VAL	0	0.005	0.008	26.112	-0.016	-0.016	0.000	0.000	0.000	0.000
189	H	192	THR	0	-0.016	-0.008	28.258	0.013	0.013	0.000	0.000	0.000	0.000
190	H	193	VAL	0	0.008	0.003	28.762	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	194	PRO	0	0.071	0.026	30.878	0.000	0.000	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.014	-0.003	33.980	0.006	0.006	0.000	0.000	0.000	0.000
193	H	196	SER	0	0.002	0.001	36.462	0.002	0.002	0.000	0.000	0.000	0.000
194	H	197	SER	0	-0.011	-0.010	31.614	0.005	0.005	0.000	0.000	0.000	0.000
195	H	198	LEU	0	-0.009	-0.012	33.374	0.005	0.005	0.000	0.000	0.000	0.000
196	H	199	GLY	0	-0.005	0.010	35.268	0.003	0.003	0.000	0.000	0.000	0.000
197	H	200	THR	0	-0.042	-0.028	32.515	0.003	0.003	0.000	0.000	0.000	0.000
198	H	203	GLN	0	0.009	0.019	26.159	0.016	0.016	0.000	0.000	0.000	0.000
199	H	205	THR	0	-0.008	0.016	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
200	H	206	TYR	0	0.030	0.010	27.739	-0.002	-0.002	0.000	0.000	0.000	0.000
201	H	207	ILE	0	0.017	-0.001	25.648	0.003	0.003	0.000	0.000	0.000	0.000
202	H	209	ASN	0	0.057	0.007	21.515	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	210	VAL	0	-0.015	0.003	22.529	-0.029	-0.029	0.000	0.000	0.000	0.000
204	H	211	ASN	0	0.001	-0.015	19.024	0.052	0.052	0.000	0.000	0.000	0.000
205	H	212	HIS	0	0.020	0.022	22.336	-0.019	-0.019	0.000	0.000	0.000	0.000
206	H	213	LYS	1	0.988	0.982	15.563	0.300	0.300	0.000	0.000	0.000	0.000
207	H	214	PRO	0	0.004	0.011	22.094	0.017	0.017	0.000	0.000	0.000	0.000
208	H	215	SER	0	0.014	0.007	25.131	0.015	0.015	0.000	0.000	0.000	0.000
209	H	216	ASN	0	-0.043	-0.027	22.486	0.017	0.017	0.000	0.000	0.000	0.000
210	H	217	THR	0	0.021	0.011	24.259	0.019	0.019	0.000	0.000	0.000	0.000
211	H	218	LYS	1	0.860	0.921	20.116	-0.017	-0.017	0.000	0.000	0.000	0.000
212	H	219	VAL	0	0.004	-0.003	25.143	0.010	0.010	0.000	0.000	0.000	0.000
213	H	220	ASP	-1	-0.849	-0.893	24.190	0.021	0.021	0.000	0.000	0.000	0.000
214	H	221	LYS	1	0.873	0.920	26.974	0.011	0.011	0.000	0.000	0.000	0.000
215	H	222	ARG	1	0.864	0.915	29.486	-0.032	-0.032	0.000	0.000	0.000	0.000
216	H	223	VAL	0	-0.013	-0.013	30.581	-0.001	-0.001	0.000	0.000	0.000	0.000
217	H	226	GLU	-1	-0.849	-0.907	32.945	0.016	0.016	0.000	0.000	0.000	0.000
218	H	227	PRO	0	0.040	-0.002	36.323	-0.007	-0.007	0.000	0.000	0.000	0.000
219	H	228	LYS	1	0.856	0.934	39.093	0.032	0.032	0.000	0.000	0.000	0.000
220	H	232	SER	0	0.022	0.013	41.581	0.002	0.002	0.000	0.000	0.000	0.000
221	H	233	CYS	0	-0.047	-0.043	44.195	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	234	ASP	-1	-0.833	-0.888	43.918	-0.030	-0.030	0.000	0.000	0.000	0.000
223	H	235	LYS	1	0.970	0.990	46.657	0.014	0.014	0.000	0.000	0.000	0.000

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