FMO DATABASE

FMODB ID: 2JGYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2363525.970122
FMO2-HF: Nuclear repulsion	2277663.603795
FMO2-HF: Total energy	-85862.366327
FMO2-MP2: Total energy	-86111.073123

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.
0.321	3.321	0.018	-1.311	-1.706	0.004

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 : -0.008 / q_NPA : -0.006

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	-0.088	-0.037	3.192	-0.485	2.079	0.017	-1.184	-1.397	0.004
4	H	4	LEU	0	0.109	0.050	5.724	0.494	0.494	0.000	0.000	0.000	0.000
5	H	5	ARG	1	0.877	0.939	8.182	1.411	1.411	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.720	-0.851	11.342	-0.717	-0.717	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.101	-0.053	14.870	0.020	0.020	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.069	0.023	16.631	0.014	0.014	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.028	-0.001	20.272	-0.008	-0.008	0.000	0.000	0.000	0.000
10	H	10	ALA	0	0.046	0.021	22.951	-0.016	-0.016	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.054	-0.020	24.266	-0.002	-0.002	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.015	0.011	27.934	0.010	0.010	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.910	0.960	30.031	0.079	0.079	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.038	0.006	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
15	H	15	THR	0	-0.052	-0.023	35.960	0.011	0.011	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.029	-0.004	32.841	0.001	0.001	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.011	-0.010	28.974	-0.009	-0.009	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.023	0.008	24.484	0.006	0.006	0.000	0.000	0.000	0.000
19	H	19	THR	0	0.009	-0.004	22.697	0.002	0.002	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.045	-0.010	20.027	-0.001	-0.001	0.000	0.000	0.000	0.000
21	H	21	THR	0	0.024	0.012	15.783	0.022	0.022	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.101	-0.031	14.654	-0.067	-0.067	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.037	0.026	10.869	0.144	0.144	0.000	0.000	0.000	0.000
24	H	24	PHE	0	0.031	0.005	8.898	-0.264	-0.264	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.024	-0.016	5.400	0.486	0.486	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.041	0.010	3.864	-1.381	-1.115	0.002	-0.109	-0.159	0.000
27	H	27	PHE	0	0.032	0.001	4.417	-0.418	-0.248	-0.001	-0.018	-0.150	0.000
28	H	28	SER	0	0.045	0.020	7.633	0.217	0.217	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.008	0.006	9.698	0.135	0.135	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.029	-0.016	11.352	-0.029	-0.029	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.025	-0.030	11.771	0.007	0.007	0.000	0.000	0.000	0.000
32	H	32	SER	0	-0.025	0.013	14.377	0.054	0.054	0.000	0.000	0.000	0.000
33	H	33	GLY	0	-0.012	-0.029	17.758	-0.028	-0.028	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.069	0.004	13.622	-0.068	-0.068	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.017	0.007	18.342	0.042	0.042	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.018	-0.012	15.978	-0.085	-0.085	0.000	0.000	0.000	0.000
37	H	35	SER	0	0.027	0.011	18.609	0.090	0.090	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.030	-0.021	18.047	-0.076	-0.076	0.000	0.000	0.000	0.000
39	H	37	ILE	0	-0.008	-0.005	20.376	0.042	0.042	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.783	0.880	21.714	0.204	0.204	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.015	0.001	23.343	-0.026	-0.026	0.000	0.000	0.000	0.000
42	H	40	PRO	0	0.042	0.024	25.578	-0.003	-0.003	0.000	0.000	0.000	0.000
43	H	41	PRO	0	0.023	0.002	27.648	-0.010	-0.010	0.000	0.000	0.000	0.000
44	H	42	GLY	0	-0.007	-0.001	28.189	0.017	0.017	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.920	0.971	29.106	0.197	0.197	0.000	0.000	0.000	0.000
46	H	44	ALA	0	0.023	0.011	28.145	-0.019	-0.019	0.000	0.000	0.000	0.000
47	H	45	LEU	0	0.001	0.000	22.208	0.004	0.004	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.827	-0.899	25.917	-0.211	-0.211	0.000	0.000	0.000	0.000
49	H	47	TRP	0	-0.001	-0.004	23.744	-0.001	-0.001	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.043	-0.020	24.563	0.027	0.027	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.030	0.004	24.933	0.029	0.029	0.000	0.000	0.000	0.000
52	H	50	LEU	0	-0.042	-0.002	22.539	-0.038	-0.038	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.008	-0.012	21.086	0.037	0.037	0.000	0.000	0.000	0.000
54	H	52	ASP	-1	-0.745	-0.860	21.437	-0.328	-0.328	0.000	0.000	0.000	0.000
55	H	52	TRP	0	-0.033	-0.005	15.503	0.008	0.008	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.811	-0.910	19.226	-0.238	-0.238	0.000	0.000	0.000	0.000
57	H	54	ASP	-1	-0.924	-0.945	21.760	-0.163	-0.163	0.000	0.000	0.000	0.000
58	H	55	ASP	-1	-0.932	-0.985	24.730	-0.122	-0.122	0.000	0.000	0.000	0.000
59	H	56	THR	0	-0.086	-0.050	27.292	0.011	0.011	0.000	0.000	0.000	0.000
60	H	57	TYR	0	-0.031	-0.029	26.312	-0.019	-0.019	0.000	0.000	0.000	0.000
61	H	58	TYR	0	-0.035	-0.009	26.708	0.021	0.021	0.000	0.000	0.000	0.000
62	H	59	ILE	0	-0.008	-0.011	27.772	-0.019	-0.019	0.000	0.000	0.000	0.000
63	H	60	THR	0	0.013	0.011	29.751	0.014	0.014	0.000	0.000	0.000	0.000
64	H	61	TYR	0	0.039	0.012	31.409	0.015	0.015	0.000	0.000	0.000	0.000
65	H	62	SER	0	-0.001	0.003	33.686	0.017	0.017	0.000	0.000	0.000	0.000
66	H	62	SER	0	0.038	0.000	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	62	SER	0	0.002	0.008	36.199	0.003	0.003	0.000	0.000	0.000	0.000
68	H	63	LEU	0	0.009	-0.002	30.552	0.000	0.000	0.000	0.000	0.000	0.000
69	H	64	LYS	1	0.948	0.985	33.144	0.127	0.127	0.000	0.000	0.000	0.000
70	H	65	THR	0	-0.027	-0.012	34.540	-0.001	-0.001	0.000	0.000	0.000	0.000
71	H	66	ARG	1	0.745	0.855	33.021	0.159	0.159	0.000	0.000	0.000	0.000
72	H	67	LEU	0	0.000	0.008	27.554	-0.005	-0.005	0.000	0.000	0.000	0.000
73	H	68	THR	0	0.006	0.007	27.412	0.014	0.014	0.000	0.000	0.000	0.000
74	H	69	ILE	0	-0.005	-0.002	21.913	-0.016	-0.016	0.000	0.000	0.000	0.000
75	H	70	SER	0	-0.015	0.003	23.336	0.025	0.025	0.000	0.000	0.000	0.000
76	H	71	LYS	1	0.862	0.911	19.995	0.159	0.159	0.000	0.000	0.000	0.000
77	H	72	ASP	-1	-0.766	-0.844	18.776	0.052	0.052	0.000	0.000	0.000	0.000
78	H	73	THR	0	0.038	-0.002	17.368	0.000	0.000	0.000	0.000	0.000	0.000
79	H	74	SER	0	-0.094	-0.057	16.422	0.033	0.033	0.000	0.000	0.000	0.000
80	H	75	LYS	1	0.881	0.922	14.640	0.021	0.021	0.000	0.000	0.000	0.000
81	H	76	SER	0	-0.042	-0.005	11.793	-0.057	-0.057	0.000	0.000	0.000	0.000
82	H	77	GLN	0	-0.031	-0.034	12.996	-0.083	-0.083	0.000	0.000	0.000	0.000
83	H	78	VAL	0	0.018	0.015	15.567	0.043	0.043	0.000	0.000	0.000	0.000
84	H	79	VAL	0	-0.016	-0.012	18.231	-0.033	-0.033	0.000	0.000	0.000	0.000
85	H	80	LEU	0	-0.009	0.009	20.849	0.011	0.011	0.000	0.000	0.000	0.000
86	H	81	THR	0	-0.005	-0.022	23.402	0.017	0.017	0.000	0.000	0.000	0.000
87	H	82	MET	0	-0.031	-0.004	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
88	H	82	THR	0	0.035	0.007	29.110	0.006	0.006	0.000	0.000	0.000	0.000
89	H	82	ASN	0	0.007	-0.004	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
90	H	82	MET	0	-0.027	0.010	28.598	-0.006	-0.006	0.000	0.000	0.000	0.000
91	H	83	ASP	-1	-0.765	-0.901	33.182	-0.114	-0.114	0.000	0.000	0.000	0.000
92	H	84	PRO	0	0.017	0.001	33.241	-0.012	-0.012	0.000	0.000	0.000	0.000
93	H	85	VAL	0	-0.040	-0.017	33.174	-0.012	-0.012	0.000	0.000	0.000	0.000
94	H	86	ASP	-1	-0.771	-0.848	29.950	-0.183	-0.183	0.000	0.000	0.000	0.000
95	H	87	THR	0	-0.028	-0.001	28.684	-0.017	-0.017	0.000	0.000	0.000	0.000
96	H	88	ALA	0	-0.018	-0.014	25.967	0.000	0.000	0.000	0.000	0.000	0.000
97	H	89	THR	0	-0.017	0.005	20.127	0.011	0.011	0.000	0.000	0.000	0.000
98	H	90	TYR	0	-0.022	-0.034	21.291	0.003	0.003	0.000	0.000	0.000	0.000
99	H	91	TYR	0	0.005	-0.012	16.974	-0.037	-0.037	0.000	0.000	0.000	0.000
100	H	93	ALA	0	0.006	-0.004	15.207	-0.099	-0.099	0.000	0.000	0.000	0.000
101	H	94	ARG	1	0.796	0.871	9.536	1.513	1.513	0.000	0.000	0.000	0.000
102	H	95	THR	0	-0.004	-0.014	15.818	0.004	0.004	0.000	0.000	0.000	0.000
103	H	96	LEU	0	-0.023	-0.013	13.156	0.014	0.014	0.000	0.000	0.000	0.000
104	H	97	ARG	1	0.983	1.013	17.271	0.310	0.310	0.000	0.000	0.000	0.000
105	H	98	VAL	0	-0.006	-0.011	18.643	-0.023	-0.023	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.048	-0.042	21.116	0.035	0.035	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.018	0.009	24.516	-0.011	-0.011	0.000	0.000	0.000	0.000
108	H	100	ASP	-1	-0.890	-0.933	27.171	-0.232	-0.232	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.072	-0.036	27.176	0.009	0.009	0.000	0.000	0.000	0.000
110	H	100	VAL	0	0.005	0.004	22.428	0.001	0.001	0.000	0.000	0.000	0.000
111	H	100	ARG	1	0.940	0.973	22.524	0.267	0.267	0.000	0.000	0.000	0.000
112	H	100	ASP	-1	-0.891	-0.946	19.025	-0.554	-0.554	0.000	0.000	0.000	0.000
113	H	100	PHE	0	-0.005	0.006	18.360	-0.007	-0.007	0.000	0.000	0.000	0.000
114	H	101	ASP	-1	-0.705	-0.812	13.598	-1.117	-1.117	0.000	0.000	0.000	0.000
115	H	102	LEU	0	-0.058	-0.016	8.881	-0.163	-0.163	0.000	0.000	0.000	0.000
116	H	103	TRP	0	-0.009	-0.024	12.699	0.145	0.145	0.000	0.000	0.000	0.000
117	H	104	GLY	0	0.012	0.018	11.575	-0.196	-0.196	0.000	0.000	0.000	0.000
118	H	105	ARG	1	0.818	0.900	11.896	0.760	0.760	0.000	0.000	0.000	0.000
119	H	106	GLY	0	0.046	0.028	13.626	0.087	0.087	0.000	0.000	0.000	0.000
120	H	107	THR	0	-0.090	-0.056	16.606	-0.009	-0.009	0.000	0.000	0.000	0.000
121	H	108	LEU	0	-0.002	0.007	18.792	0.018	0.018	0.000	0.000	0.000	0.000
122	H	109	VAL	0	-0.002	-0.002	22.326	0.015	0.015	0.000	0.000	0.000	0.000
123	H	110	THR	0	0.001	-0.005	25.123	0.003	0.003	0.000	0.000	0.000	0.000
124	H	111	VAL	0	0.003	0.008	28.584	0.009	0.009	0.000	0.000	0.000	0.000
125	H	112	SER	0	0.025	0.001	31.581	0.007	0.007	0.000	0.000	0.000	0.000
126	H	113	SER	0	0.032	0.009	34.205	0.001	0.001	0.000	0.000	0.000	0.000
127	H	114	ALA	0	-0.004	0.010	35.357	0.009	0.009	0.000	0.000	0.000	0.000
128	H	115	SER	0	0.004	-0.013	34.258	-0.005	-0.005	0.000	0.000	0.000	0.000
129	H	116	THR	0	-0.046	-0.017	29.395	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	117	LYS	1	0.870	0.917	31.324	0.082	0.082	0.000	0.000	0.000	0.000
131	H	118	GLY	0	0.058	0.033	29.626	-0.011	-0.011	0.000	0.000	0.000	0.000
132	H	119	PRO	0	-0.045	-0.014	27.868	0.004	0.004	0.000	0.000	0.000	0.000
133	H	120	SER	0	-0.019	-0.003	31.138	0.010	0.010	0.000	0.000	0.000	0.000
134	H	121	VAL	0	0.002	-0.007	29.086	-0.008	-0.008	0.000	0.000	0.000	0.000
135	H	122	PHE	0	-0.007	-0.004	32.410	0.011	0.011	0.000	0.000	0.000	0.000
136	H	123	PRO	0	0.000	-0.001	33.534	-0.007	-0.007	0.000	0.000	0.000	0.000
137	H	124	LEU	0	-0.038	-0.009	32.733	0.001	0.001	0.000	0.000	0.000	0.000
138	H	125	ALA	0	0.011	0.007	34.834	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	126	PRO	0	0.016	0.019	35.510	0.000	0.000	0.000	0.000	0.000	0.000
140	H	136	GLY	0	0.033	0.007	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	137	THR	0	-0.039	-0.016	33.466	0.002	0.002	0.000	0.000	0.000	0.000
142	H	138	ALA	0	-0.004	0.003	34.696	0.004	0.004	0.000	0.000	0.000	0.000
143	H	139	ALA	0	0.012	0.012	32.964	-0.006	-0.006	0.000	0.000	0.000	0.000
144	H	140	LEU	0	0.006	0.018	30.123	0.008	0.008	0.000	0.000	0.000	0.000
145	H	141	GLY	0	0.057	-0.005	30.106	-0.012	-0.012	0.000	0.000	0.000	0.000
146	H	142	CYS	0	-0.105	-0.019	25.332	0.007	0.007	0.000	0.000	0.000	0.000
147	H	143	LEU	0	0.011	0.020	30.428	-0.012	-0.012	0.000	0.000	0.000	0.000
148	H	144	VAL	0	-0.007	-0.012	27.373	0.012	0.012	0.000	0.000	0.000	0.000
149	H	145	LYS	1	0.917	0.931	30.760	0.066	0.066	0.000	0.000	0.000	0.000
150	H	146	ASP	-1	-0.821	-0.886	33.401	-0.075	-0.075	0.000	0.000	0.000	0.000
151	H	147	TYR	0	-0.009	-0.028	27.111	0.013	0.013	0.000	0.000	0.000	0.000
152	H	148	PHE	0	0.062	0.041	30.484	-0.010	-0.010	0.000	0.000	0.000	0.000
153	H	149	PRO	0	0.006	0.021	26.762	0.015	0.015	0.000	0.000	0.000	0.000
154	H	150	GLU	-1	-0.756	-0.863	25.223	-0.215	-0.215	0.000	0.000	0.000	0.000
155	H	151	PRO	0	-0.035	-0.025	20.718	-0.001	-0.001	0.000	0.000	0.000	0.000
156	H	152	VAL	0	0.015	-0.002	23.290	0.017	0.017	0.000	0.000	0.000	0.000
157	H	153	THR	0	-0.060	-0.025	17.730	-0.031	-0.031	0.000	0.000	0.000	0.000
158	H	154	VAL	0	-0.015	-0.025	20.901	0.031	0.031	0.000	0.000	0.000	0.000
159	H	156	SER	0	-0.043	-0.014	18.712	-0.033	-0.033	0.000	0.000	0.000	0.000
160	H	157	TRP	0	0.031	0.013	20.722	0.029	0.029	0.000	0.000	0.000	0.000
161	H	162	ASN	0	-0.009	-0.018	21.363	-0.007	-0.007	0.000	0.000	0.000	0.000
162	H	163	SER	0	0.006	-0.009	18.975	0.009	0.009	0.000	0.000	0.000	0.000
163	H	164	GLY	0	-0.024	-0.004	16.655	0.008	0.008	0.000	0.000	0.000	0.000
164	H	165	ALA	0	-0.026	-0.004	17.557	-0.026	-0.026	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.034	-0.004	19.125	-0.004	-0.004	0.000	0.000	0.000	0.000
166	H	167	THR	0	0.021	-0.003	16.938	-0.008	-0.008	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.006	0.001	20.396	-0.022	-0.022	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.055	0.027	22.788	0.019	0.019	0.000	0.000	0.000	0.000
169	H	171	VAL	0	-0.050	-0.022	22.216	0.013	0.013	0.000	0.000	0.000	0.000
170	H	172	HIS	0	0.011	0.009	23.780	-0.031	-0.031	0.000	0.000	0.000	0.000
171	H	173	THR	0	0.007	0.006	22.578	0.031	0.031	0.000	0.000	0.000	0.000
172	H	174	PHE	0	-0.026	0.000	24.698	-0.020	-0.020	0.000	0.000	0.000	0.000
173	H	175	PRO	0	0.019	-0.005	26.003	0.000	0.000	0.000	0.000	0.000	0.000
174	H	176	ALA	0	0.002	0.009	27.297	0.016	0.016	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.023	-0.003	29.502	-0.003	-0.003	0.000	0.000	0.000	0.000
176	H	178	LEU	0	-0.014	-0.009	33.164	0.002	0.002	0.000	0.000	0.000	0.000
177	H	179	GLN	0	-0.020	-0.002	34.536	0.000	0.000	0.000	0.000	0.000	0.000
178	H	180	SER	0	0.043	0.013	37.883	-0.002	-0.002	0.000	0.000	0.000	0.000
179	H	182	SER	0	-0.019	-0.014	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	183	GLY	0	0.012	0.009	36.923	0.003	0.003	0.000	0.000	0.000	0.000
181	H	184	LEU	0	-0.087	-0.032	34.288	-0.006	-0.006	0.000	0.000	0.000	0.000
182	H	185	TYR	0	0.043	0.011	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	186	SER	0	0.004	-0.010	31.835	0.012	0.012	0.000	0.000	0.000	0.000
184	H	187	LEU	0	-0.004	0.022	25.436	-0.007	-0.007	0.000	0.000	0.000	0.000
185	H	188	SER	0	0.027	0.003	29.598	0.018	0.018	0.000	0.000	0.000	0.000
186	H	189	SER	0	-0.029	-0.017	24.793	-0.012	-0.012	0.000	0.000	0.000	0.000
187	H	190	VAL	0	0.021	-0.001	27.604	0.018	0.018	0.000	0.000	0.000	0.000
188	H	191	VAL	0	0.014	0.012	26.178	-0.016	-0.016	0.000	0.000	0.000	0.000
189	H	192	THR	0	-0.032	-0.014	28.212	0.014	0.014	0.000	0.000	0.000	0.000
190	H	193	VAL	0	0.003	-0.001	28.764	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	194	PRO	0	0.075	0.029	30.652	0.002	0.002	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.051	0.020	33.774	0.004	0.004	0.000	0.000	0.000	0.000
193	H	196	SER	0	-0.005	-0.006	36.697	0.002	0.002	0.000	0.000	0.000	0.000
194	H	197	SER	0	-0.025	-0.015	31.753	0.005	0.005	0.000	0.000	0.000	0.000
195	H	198	LEU	0	-0.006	-0.018	33.216	0.003	0.003	0.000	0.000	0.000	0.000
196	H	199	GLY	0	-0.011	0.004	35.184	0.003	0.003	0.000	0.000	0.000	0.000
197	H	200	THR	0	-0.019	-0.013	32.484	0.004	0.004	0.000	0.000	0.000	0.000
198	H	203	GLN	0	-0.008	0.013	26.230	0.015	0.015	0.000	0.000	0.000	0.000
199	H	205	THR	0	0.002	0.020	28.533	-0.002	-0.002	0.000	0.000	0.000	0.000
200	H	206	TYR	0	0.021	0.007	27.658	-0.005	-0.005	0.000	0.000	0.000	0.000
201	H	207	ILE	0	0.014	-0.006	25.890	0.004	0.004	0.000	0.000	0.000	0.000
202	H	209	ASN	0	0.069	0.013	21.521	-0.003	-0.003	0.000	0.000	0.000	0.000
203	H	210	VAL	0	-0.014	0.002	22.715	-0.030	-0.030	0.000	0.000	0.000	0.000
204	H	211	ASN	0	-0.013	-0.013	18.365	0.048	0.048	0.000	0.000	0.000	0.000
205	H	212	HIS	0	0.058	0.041	22.345	-0.013	-0.013	0.000	0.000	0.000	0.000
206	H	213	LYS	1	0.969	0.967	15.494	0.354	0.354	0.000	0.000	0.000	0.000
207	H	214	PRO	0	0.010	0.014	22.019	0.017	0.017	0.000	0.000	0.000	0.000
208	H	215	SER	0	-0.013	-0.024	24.863	0.016	0.016	0.000	0.000	0.000	0.000
209	H	216	ASN	0	-0.077	-0.037	22.794	0.015	0.015	0.000	0.000	0.000	0.000
210	H	217	THR	0	0.041	0.038	24.795	0.022	0.022	0.000	0.000	0.000	0.000
211	H	218	LYS	1	0.879	0.923	19.605	0.033	0.033	0.000	0.000	0.000	0.000
212	H	219	VAL	0	0.009	0.003	24.812	0.013	0.013	0.000	0.000	0.000	0.000
213	H	220	ASP	-1	-0.831	-0.884	24.435	-0.026	-0.026	0.000	0.000	0.000	0.000
214	H	221	LYS	1	0.875	0.920	27.182	0.035	0.035	0.000	0.000	0.000	0.000
215	H	222	ARG	1	0.857	0.913	29.512	-0.009	-0.009	0.000	0.000	0.000	0.000
216	H	223	VAL	0	-0.012	-0.015	30.883	0.000	0.000	0.000	0.000	0.000	0.000
217	H	226	GLU	-1	-0.862	-0.904	33.228	-0.005	-0.005	0.000	0.000	0.000	0.000
218	H	227	PRO	0	0.033	0.000	36.447	-0.006	-0.006	0.000	0.000	0.000	0.000
219	H	228	LYS	1	0.893	0.944	39.233	0.043	0.043	0.000	0.000	0.000	0.000
220	H	232	SER	0	0.015	0.011	41.557	0.002	0.002	0.000	0.000	0.000	0.000
221	H	233	CYS	0	-0.038	-0.040	44.402	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	234	ASP	-1	-0.854	-0.902	44.292	-0.040	-0.040	0.000	0.000	0.000	0.000
223	H	235	LYS	1	0.967	0.992	46.842	0.023	0.023	0.000	0.000	0.000	0.000

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