FMO DATABASE

FMODB ID: 7249K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2361667.12794
FMO2-HF: Nuclear repulsion	2275805.29606
FMO2-HF: Total energy	-85861.831879
FMO2-MP2: Total energy	-86110.519092

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.
-0.136	3.106	0.027	-1.428	-1.84	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 : 0.005 / q_NPA : -0.002

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	-0.080	-0.027	3.238	-1.229	1.539	0.024	-1.285	-1.507	0.003
4	H	4	LEU	0	0.111	0.054	5.626	0.505	0.505	0.000	0.000	0.000	0.000
5	H	5	ARG	1	0.877	0.936	8.773	1.230	1.230	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.726	-0.857	11.299	-0.649	-0.649	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.116	-0.053	14.856	0.026	0.026	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.062	0.018	16.639	0.013	0.013	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.035	-0.002	20.288	-0.007	-0.007	0.000	0.000	0.000	0.000
10	H	10	ALA	0	0.051	0.021	22.832	-0.015	-0.015	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.048	-0.019	24.143	-0.003	-0.003	0.000	0.000	0.000	0.000
12	H	12	VAL	0	0.015	0.016	27.831	0.010	0.010	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.951	0.980	29.990	0.064	0.064	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.037	0.004	33.776	-0.002	-0.002	0.000	0.000	0.000	0.000
15	H	15	THR	0	-0.043	-0.017	35.938	0.010	0.010	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.037	-0.011	32.816	0.002	0.002	0.000	0.000	0.000	0.000
17	H	17	THR	0	0.018	-0.008	29.021	-0.009	-0.009	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.024	0.008	24.308	0.007	0.007	0.000	0.000	0.000	0.000
19	H	19	THR	0	0.004	-0.009	22.771	0.000	0.000	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.043	-0.007	20.053	0.002	0.002	0.000	0.000	0.000	0.000
21	H	21	THR	0	0.017	0.012	15.955	0.020	0.020	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.098	-0.033	14.497	-0.058	-0.058	0.000	0.000	0.000	0.000
23	H	23	SER	0	0.026	0.016	11.175	0.136	0.136	0.000	0.000	0.000	0.000
24	H	24	PHE	0	0.027	0.001	9.097	-0.250	-0.250	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.024	-0.023	5.768	0.573	0.573	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.038	0.005	3.621	-1.525	-1.235	0.004	-0.122	-0.172	0.000
27	H	27	PHE	0	0.024	-0.001	4.158	0.013	0.197	-0.001	-0.021	-0.161	0.000
28	H	28	SER	0	0.036	0.015	7.488	0.255	0.255	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.025	0.012	9.610	0.130	0.130	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.040	-0.019	11.231	-0.006	-0.006	0.000	0.000	0.000	0.000
31	H	31	THR	0	-0.028	-0.026	11.546	0.008	0.008	0.000	0.000	0.000	0.000
32	H	32	SER	0	-0.018	0.020	14.187	0.049	0.049	0.000	0.000	0.000	0.000
33	H	33	GLY	0	-0.016	-0.025	17.595	-0.023	-0.023	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.056	0.001	13.433	-0.064	-0.064	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.007	0.010	18.180	0.047	0.047	0.000	0.000	0.000	0.000
36	H	35	VAL	0	-0.003	-0.009	16.049	-0.081	-0.081	0.000	0.000	0.000	0.000
37	H	35	SER	0	0.032	0.012	18.519	0.083	0.083	0.000	0.000	0.000	0.000
38	H	36	TRP	0	-0.023	-0.015	18.019	-0.071	-0.071	0.000	0.000	0.000	0.000
39	H	37	ILE	0	-0.003	-0.003	20.011	0.038	0.038	0.000	0.000	0.000	0.000
40	H	38	ARG	1	0.804	0.905	21.607	0.184	0.184	0.000	0.000	0.000	0.000
41	H	39	GLN	0	0.000	-0.009	23.321	-0.020	-0.020	0.000	0.000	0.000	0.000
42	H	40	PRO	0	0.037	0.024	25.468	-0.004	-0.004	0.000	0.000	0.000	0.000
43	H	41	PRO	0	0.023	0.001	27.559	-0.009	-0.009	0.000	0.000	0.000	0.000
44	H	42	GLY	0	-0.007	0.000	28.084	0.016	0.016	0.000	0.000	0.000	0.000
45	H	43	LYS	1	0.925	0.971	28.995	0.181	0.181	0.000	0.000	0.000	0.000
46	H	44	ALA	0	0.024	0.010	28.017	-0.017	-0.017	0.000	0.000	0.000	0.000
47	H	45	LEU	0	-0.003	-0.002	22.306	0.003	0.003	0.000	0.000	0.000	0.000
48	H	46	GLU	-1	-0.852	-0.926	25.804	-0.191	-0.191	0.000	0.000	0.000	0.000
49	H	47	TRP	0	-0.007	-0.007	23.638	0.000	0.000	0.000	0.000	0.000	0.000
50	H	48	LEU	0	-0.042	-0.020	24.426	0.025	0.025	0.000	0.000	0.000	0.000
51	H	49	ALA	0	0.031	0.002	24.820	0.027	0.027	0.000	0.000	0.000	0.000
52	H	50	LEU	0	-0.031	0.009	22.504	-0.034	-0.034	0.000	0.000	0.000	0.000
53	H	51	ILE	0	-0.020	-0.018	20.983	0.036	0.036	0.000	0.000	0.000	0.000
54	H	52	ASP	-1	-0.755	-0.869	21.437	-0.302	-0.302	0.000	0.000	0.000	0.000
55	H	52	TRP	0	-0.062	-0.035	15.160	0.007	0.007	0.000	0.000	0.000	0.000
56	H	53	ASP	-1	-0.824	-0.928	19.204	-0.210	-0.210	0.000	0.000	0.000	0.000
57	H	54	ASP	-1	-0.915	-0.934	21.504	-0.141	-0.141	0.000	0.000	0.000	0.000
58	H	55	ASP	-1	-0.960	-1.005	24.441	-0.110	-0.110	0.000	0.000	0.000	0.000
59	H	56	THR	0	-0.088	-0.046	26.949	0.010	0.010	0.000	0.000	0.000	0.000
60	H	57	TYR	0	-0.033	-0.029	26.131	-0.017	-0.017	0.000	0.000	0.000	0.000
61	H	58	TYR	0	-0.021	0.000	26.954	0.018	0.018	0.000	0.000	0.000	0.000
62	H	59	ILE	0	-0.002	-0.009	27.668	-0.017	-0.017	0.000	0.000	0.000	0.000
63	H	60	THR	0	0.007	0.008	29.646	0.013	0.013	0.000	0.000	0.000	0.000
64	H	61	TYR	0	0.042	0.013	31.293	0.014	0.014	0.000	0.000	0.000	0.000
65	H	62	SER	0	0.001	0.000	33.677	0.016	0.016	0.000	0.000	0.000	0.000
66	H	62	SER	0	0.028	-0.003	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
67	H	62	SER	0	0.006	0.008	36.040	0.002	0.002	0.000	0.000	0.000	0.000
68	H	63	LEU	0	0.014	-0.002	30.442	0.000	0.000	0.000	0.000	0.000	0.000
69	H	64	LYS	1	0.952	0.987	33.064	0.112	0.112	0.000	0.000	0.000	0.000
70	H	65	THR	0	-0.037	-0.017	34.459	0.000	0.000	0.000	0.000	0.000	0.000
71	H	66	ARG	1	0.760	0.875	32.920	0.143	0.143	0.000	0.000	0.000	0.000
72	H	67	LEU	0	-0.007	0.007	27.437	-0.004	-0.004	0.000	0.000	0.000	0.000
73	H	68	THR	0	0.013	0.013	27.611	0.012	0.012	0.000	0.000	0.000	0.000
74	H	69	ILE	0	-0.003	-0.002	21.839	-0.015	-0.015	0.000	0.000	0.000	0.000
75	H	70	SER	0	-0.022	0.001	23.628	0.022	0.022	0.000	0.000	0.000	0.000
76	H	71	LYS	1	0.911	0.953	19.742	0.140	0.140	0.000	0.000	0.000	0.000
77	H	72	ASP	-1	-0.807	-0.880	18.936	0.059	0.059	0.000	0.000	0.000	0.000
78	H	73	THR	0	0.031	-0.006	17.012	0.006	0.006	0.000	0.000	0.000	0.000
79	H	74	SER	0	-0.088	-0.048	16.076	0.031	0.031	0.000	0.000	0.000	0.000
80	H	75	LYS	1	0.943	0.963	14.440	-0.029	-0.029	0.000	0.000	0.000	0.000
81	H	76	SER	0	-0.040	-0.002	11.836	-0.054	-0.054	0.000	0.000	0.000	0.000
82	H	77	GLN	0	-0.043	-0.037	13.387	-0.087	-0.087	0.000	0.000	0.000	0.000
83	H	78	VAL	0	0.028	0.018	15.929	0.033	0.033	0.000	0.000	0.000	0.000
84	H	79	VAL	0	-0.019	-0.013	18.476	-0.029	-0.029	0.000	0.000	0.000	0.000
85	H	80	LEU	0	-0.018	0.004	21.099	0.007	0.007	0.000	0.000	0.000	0.000
86	H	81	THR	0	0.010	-0.013	23.514	0.009	0.009	0.000	0.000	0.000	0.000
87	H	82	MET	0	-0.034	-0.005	26.753	-0.006	-0.006	0.000	0.000	0.000	0.000
88	H	82	THR	0	0.038	0.006	29.160	0.005	0.005	0.000	0.000	0.000	0.000
89	H	82	ASN	0	0.002	-0.005	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
90	H	82	MET	0	-0.034	0.003	28.522	-0.006	-0.006	0.000	0.000	0.000	0.000
91	H	83	ASP	-1	-0.766	-0.900	33.145	-0.101	-0.101	0.000	0.000	0.000	0.000
92	H	84	PRO	0	0.010	-0.004	33.192	-0.011	-0.011	0.000	0.000	0.000	0.000
93	H	85	VAL	0	-0.041	-0.020	33.117	-0.011	-0.011	0.000	0.000	0.000	0.000
94	H	86	ASP	-1	-0.768	-0.861	29.867	-0.165	-0.165	0.000	0.000	0.000	0.000
95	H	87	THR	0	-0.027	-0.004	28.510	-0.015	-0.015	0.000	0.000	0.000	0.000
96	H	88	ALA	0	-0.024	-0.016	25.882	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	89	THR	0	-0.015	0.007	20.056	0.012	0.012	0.000	0.000	0.000	0.000
98	H	90	TYR	0	-0.024	-0.025	21.216	0.003	0.003	0.000	0.000	0.000	0.000
99	H	91	TYR	0	0.009	-0.003	16.583	-0.033	-0.033	0.000	0.000	0.000	0.000
100	H	93	ALA	0	0.005	-0.006	15.069	-0.096	-0.096	0.000	0.000	0.000	0.000
101	H	94	ARG	1	0.805	0.881	9.590	1.362	1.362	0.000	0.000	0.000	0.000
102	H	95	THR	0	-0.013	0.000	15.713	0.006	0.006	0.000	0.000	0.000	0.000
103	H	96	LEU	0	-0.024	-0.016	13.129	0.010	0.010	0.000	0.000	0.000	0.000
104	H	97	ARG	1	0.991	1.016	17.234	0.277	0.277	0.000	0.000	0.000	0.000
105	H	98	VAL	0	0.003	-0.001	18.700	-0.017	-0.017	0.000	0.000	0.000	0.000
106	H	100	SER	0	-0.029	-0.033	21.075	0.031	0.031	0.000	0.000	0.000	0.000
107	H	100	GLY	0	0.022	0.010	24.459	-0.011	-0.011	0.000	0.000	0.000	0.000
108	H	100	ASP	-1	-0.911	-0.944	27.053	-0.188	-0.188	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.101	-0.050	27.201	0.007	0.007	0.000	0.000	0.000	0.000
110	H	100	VAL	0	-0.001	0.000	22.634	0.000	0.000	0.000	0.000	0.000	0.000
111	H	100	ARG	1	0.953	0.979	22.513	0.238	0.238	0.000	0.000	0.000	0.000
112	H	100	ASP	-1	-0.901	-0.952	19.189	-0.481	-0.481	0.000	0.000	0.000	0.000
113	H	100	PHE	0	0.008	-0.002	18.152	-0.008	-0.008	0.000	0.000	0.000	0.000
114	H	101	ASP	-1	-0.724	-0.835	13.607	-0.980	-0.980	0.000	0.000	0.000	0.000
115	H	102	LEU	0	-0.055	-0.015	8.648	-0.148	-0.148	0.000	0.000	0.000	0.000
116	H	103	TRP	0	0.006	-0.010	12.526	0.126	0.126	0.000	0.000	0.000	0.000
117	H	104	GLY	0	0.012	0.014	11.464	-0.192	-0.192	0.000	0.000	0.000	0.000
118	H	105	ARG	1	0.869	0.920	11.749	0.741	0.741	0.000	0.000	0.000	0.000
119	H	106	GLY	0	0.045	0.029	13.535	0.080	0.080	0.000	0.000	0.000	0.000
120	H	107	THR	0	-0.082	-0.047	16.554	-0.005	-0.005	0.000	0.000	0.000	0.000
121	H	108	LEU	0	-0.006	0.002	18.751	0.017	0.017	0.000	0.000	0.000	0.000
122	H	109	VAL	0	-0.004	-0.001	22.287	0.016	0.016	0.000	0.000	0.000	0.000
123	H	110	THR	0	0.001	-0.008	25.092	0.002	0.002	0.000	0.000	0.000	0.000
124	H	111	VAL	0	0.004	0.010	28.558	0.009	0.009	0.000	0.000	0.000	0.000
125	H	112	SER	0	0.021	0.000	31.556	0.006	0.006	0.000	0.000	0.000	0.000
126	H	113	SER	0	0.003	-0.006	34.106	0.001	0.001	0.000	0.000	0.000	0.000
127	H	114	ALA	0	-0.023	-0.001	35.259	0.008	0.008	0.000	0.000	0.000	0.000
128	H	115	SER	0	0.010	-0.009	34.111	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	116	THR	0	-0.040	-0.012	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
130	H	117	LYS	1	0.904	0.944	31.089	0.074	0.074	0.000	0.000	0.000	0.000
131	H	118	GLY	0	0.056	0.030	29.340	-0.010	-0.010	0.000	0.000	0.000	0.000
132	H	119	PRO	0	-0.043	-0.012	27.541	0.003	0.003	0.000	0.000	0.000	0.000
133	H	120	SER	0	-0.028	-0.010	30.793	0.012	0.012	0.000	0.000	0.000	0.000
134	H	121	VAL	0	0.008	-0.003	28.720	-0.008	-0.008	0.000	0.000	0.000	0.000
135	H	122	PHE	0	-0.022	-0.013	32.044	0.010	0.010	0.000	0.000	0.000	0.000
136	H	123	PRO	0	-0.003	0.002	33.356	-0.007	-0.007	0.000	0.000	0.000	0.000
137	H	124	LEU	0	-0.040	-0.010	32.658	0.001	0.001	0.000	0.000	0.000	0.000
138	H	125	ALA	0	0.017	0.008	34.873	-0.003	-0.003	0.000	0.000	0.000	0.000
139	H	126	PRO	0	0.014	0.018	35.295	0.000	0.000	0.000	0.000	0.000	0.000
140	H	136	GLY	0	0.036	0.006	38.142	-0.001	-0.001	0.000	0.000	0.000	0.000
141	H	137	THR	0	-0.047	-0.015	33.545	0.002	0.002	0.000	0.000	0.000	0.000
142	H	138	ALA	0	0.008	0.007	34.652	0.004	0.004	0.000	0.000	0.000	0.000
143	H	139	ALA	0	0.013	0.013	32.979	-0.006	-0.006	0.000	0.000	0.000	0.000
144	H	140	LEU	0	0.006	0.019	29.975	0.008	0.008	0.000	0.000	0.000	0.000
145	H	141	GLY	0	0.053	-0.008	30.139	-0.012	-0.012	0.000	0.000	0.000	0.000
146	H	142	CYS	0	-0.104	-0.018	25.189	0.006	0.006	0.000	0.000	0.000	0.000
147	H	143	LEU	0	0.018	0.023	30.455	-0.011	-0.011	0.000	0.000	0.000	0.000
148	H	144	VAL	0	-0.017	-0.018	27.324	0.011	0.011	0.000	0.000	0.000	0.000
149	H	145	LYS	1	0.978	0.976	30.652	0.057	0.057	0.000	0.000	0.000	0.000
150	H	146	ASP	-1	-0.877	-0.937	33.159	-0.069	-0.069	0.000	0.000	0.000	0.000
151	H	147	TYR	0	-0.023	-0.032	27.165	0.011	0.011	0.000	0.000	0.000	0.000
152	H	148	PHE	0	0.050	0.033	30.382	-0.009	-0.009	0.000	0.000	0.000	0.000
153	H	149	PRO	0	-0.003	0.015	26.604	0.014	0.014	0.000	0.000	0.000	0.000
154	H	150	GLU	-1	-0.766	-0.881	25.195	-0.199	-0.199	0.000	0.000	0.000	0.000
155	H	151	PRO	0	-0.030	-0.023	20.761	0.001	0.001	0.000	0.000	0.000	0.000
156	H	152	VAL	0	0.021	0.000	23.144	0.017	0.017	0.000	0.000	0.000	0.000
157	H	153	THR	0	-0.067	-0.027	17.750	-0.029	-0.029	0.000	0.000	0.000	0.000
158	H	154	VAL	0	-0.010	-0.023	20.877	0.030	0.030	0.000	0.000	0.000	0.000
159	H	156	SER	0	-0.043	-0.017	18.553	-0.032	-0.032	0.000	0.000	0.000	0.000
160	H	157	TRP	0	0.028	0.010	20.598	0.030	0.030	0.000	0.000	0.000	0.000
161	H	162	ASN	0	0.000	-0.007	21.265	-0.005	-0.005	0.000	0.000	0.000	0.000
162	H	163	SER	0	0.002	-0.010	18.912	0.007	0.007	0.000	0.000	0.000	0.000
163	H	164	GLY	0	-0.031	-0.008	16.572	0.005	0.005	0.000	0.000	0.000	0.000
164	H	165	ALA	0	-0.021	-0.003	17.409	-0.027	-0.027	0.000	0.000	0.000	0.000
165	H	166	LEU	0	-0.034	-0.003	18.985	-0.004	-0.004	0.000	0.000	0.000	0.000
166	H	167	THR	0	0.015	-0.006	16.947	-0.006	-0.006	0.000	0.000	0.000	0.000
167	H	168	SER	0	0.000	0.000	20.363	-0.018	-0.018	0.000	0.000	0.000	0.000
168	H	169	GLY	0	0.062	0.028	22.728	0.018	0.018	0.000	0.000	0.000	0.000
169	H	171	VAL	0	-0.040	-0.017	22.259	0.013	0.013	0.000	0.000	0.000	0.000
170	H	172	HIS	0	0.002	0.004	23.762	-0.028	-0.028	0.000	0.000	0.000	0.000
171	H	173	THR	0	-0.001	-0.004	22.581	0.030	0.030	0.000	0.000	0.000	0.000
172	H	174	PHE	0	-0.012	0.003	24.667	-0.019	-0.019	0.000	0.000	0.000	0.000
173	H	175	PRO	0	0.005	-0.011	25.740	0.001	0.001	0.000	0.000	0.000	0.000
174	H	176	ALA	0	0.010	0.013	27.257	0.015	0.015	0.000	0.000	0.000	0.000
175	H	177	VAL	0	-0.026	-0.001	29.476	-0.003	-0.003	0.000	0.000	0.000	0.000
176	H	178	LEU	0	-0.005	-0.007	33.136	0.002	0.002	0.000	0.000	0.000	0.000
177	H	179	GLN	0	-0.018	-0.008	34.508	0.000	0.000	0.000	0.000	0.000	0.000
178	H	180	SER	0	0.030	0.007	37.865	-0.002	-0.002	0.000	0.000	0.000	0.000
179	H	182	SER	0	-0.015	-0.011	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	183	GLY	0	0.016	0.010	36.907	0.003	0.003	0.000	0.000	0.000	0.000
181	H	184	LEU	0	-0.082	-0.027	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	185	TYR	0	0.042	0.012	30.453	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	186	SER	0	0.004	0.004	31.849	0.012	0.012	0.000	0.000	0.000	0.000
184	H	187	LEU	0	-0.001	0.021	25.554	-0.006	-0.006	0.000	0.000	0.000	0.000
185	H	188	SER	0	0.018	-0.001	29.566	0.017	0.017	0.000	0.000	0.000	0.000
186	H	189	SER	0	-0.027	-0.006	24.865	-0.011	-0.011	0.000	0.000	0.000	0.000
187	H	190	VAL	0	0.023	0.000	27.616	0.017	0.017	0.000	0.000	0.000	0.000
188	H	191	VAL	0	0.020	0.014	26.419	-0.016	-0.016	0.000	0.000	0.000	0.000
189	H	192	THR	0	-0.037	-0.018	28.228	0.014	0.014	0.000	0.000	0.000	0.000
190	H	193	VAL	0	0.002	-0.002	28.796	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	194	PRO	0	0.068	0.024	30.496	0.003	0.003	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.054	0.020	33.741	0.003	0.003	0.000	0.000	0.000	0.000
193	H	196	SER	0	-0.010	-0.008	36.599	0.002	0.002	0.000	0.000	0.000	0.000
194	H	197	SER	0	-0.017	-0.012	31.558	0.004	0.004	0.000	0.000	0.000	0.000
195	H	198	LEU	0	-0.003	-0.015	33.043	0.002	0.002	0.000	0.000	0.000	0.000
196	H	199	GLY	0	-0.009	0.005	35.020	0.003	0.003	0.000	0.000	0.000	0.000
197	H	200	THR	0	-0.058	-0.026	32.894	0.004	0.004	0.000	0.000	0.000	0.000
198	H	203	GLN	0	0.032	0.029	26.029	0.014	0.014	0.000	0.000	0.000	0.000
199	H	205	THR	0	-0.036	-0.006	28.817	0.000	0.000	0.000	0.000	0.000	0.000
200	H	206	TYR	0	0.011	-0.003	27.580	-0.007	-0.007	0.000	0.000	0.000	0.000
201	H	207	ILE	0	0.018	-0.002	25.961	0.004	0.004	0.000	0.000	0.000	0.000
202	H	209	ASN	0	0.059	0.017	21.272	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	210	VAL	0	-0.006	0.005	22.363	-0.029	-0.029	0.000	0.000	0.000	0.000
204	H	211	ASN	0	-0.016	-0.019	18.125	0.043	0.043	0.000	0.000	0.000	0.000
205	H	212	HIS	0	0.056	0.042	21.984	-0.014	-0.014	0.000	0.000	0.000	0.000
206	H	213	LYS	1	0.953	0.960	14.865	0.303	0.303	0.000	0.000	0.000	0.000
207	H	214	PRO	0	0.010	0.012	21.789	0.018	0.018	0.000	0.000	0.000	0.000
208	H	215	SER	0	-0.012	-0.015	24.674	0.015	0.015	0.000	0.000	0.000	0.000
209	H	216	ASN	0	-0.075	-0.035	22.956	0.017	0.017	0.000	0.000	0.000	0.000
210	H	217	THR	0	0.038	0.029	24.599	0.021	0.021	0.000	0.000	0.000	0.000
211	H	218	LYS	1	0.902	0.937	19.322	0.001	0.001	0.000	0.000	0.000	0.000
212	H	219	VAL	0	0.002	0.003	24.485	0.012	0.012	0.000	0.000	0.000	0.000
213	H	220	ASP	-1	-0.822	-0.888	24.290	-0.027	-0.027	0.000	0.000	0.000	0.000
214	H	221	LYS	1	0.918	0.948	26.952	0.036	0.036	0.000	0.000	0.000	0.000
215	H	222	ARG	1	0.961	0.987	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
216	H	223	VAL	0	-0.040	-0.032	30.705	0.001	0.001	0.000	0.000	0.000	0.000
217	H	226	GLU	-1	-0.945	-0.967	33.171	-0.008	-0.008	0.000	0.000	0.000	0.000
218	H	227	PRO	0	0.040	0.007	36.383	-0.006	-0.006	0.000	0.000	0.000	0.000
219	H	228	LYS	1	0.971	0.994	39.139	0.044	0.044	0.000	0.000	0.000	0.000
220	H	232	SER	0	0.011	0.012	41.468	0.002	0.002	0.000	0.000	0.000	0.000
221	H	233	CYS	0	-0.039	-0.040	44.338	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	234	ASP	-1	-0.941	-0.959	44.324	-0.037	-0.037	0.000	0.000	0.000	0.000
223	H	235	LYS	1	0.973	0.992	46.735	0.022	0.022	0.000	0.000	0.000	0.000

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