FMO DATABASE

FMODB ID: 8NJ2Y

Calculation Name: 1BJM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1BJM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2153120.992215
FMO2-HF: Nuclear repulsion	2073032.078575
FMO2-HF: Total energy	-80088.91364
FMO2-MP2: Total energy	-80322.916033

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(A:1:PRO)

Summations of interaction energy for fragment #1(A:1:PRO)

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.
-3.109	-0.335	0.801	-1.255	-2.319	-0.002

Interaction energy analysis for fragmet #1(A:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.009

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	A	3	VAL	0	0.006	0.021	2.340	-1.507	0.905	0.803	-1.113	-2.102	-0.002
4	A	4	LEU	0	0.047	0.042	5.196	0.237	0.318	-0.001	-0.012	-0.068	0.000
5	A	5	THR	0	-0.036	-0.009	7.738	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.022	-0.020	9.768	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.008	0.012	11.845	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.061	0.039	13.522	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.055	-0.048	14.439	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.002	-0.003	18.039	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.029	-0.035	20.617	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.028	-0.023	24.022	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.007	-0.006	27.714	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.095	0.011	30.584	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.047	-0.005	31.736	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.020	0.027	28.808	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.969	0.971	27.020	0.098	0.098	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	0.010	22.172	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.041	-0.010	21.350	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.029	16.018	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.006	0.002	17.110	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.017	0.026	11.209	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.006	-0.002	12.800	0.064	0.064	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.019	0.000	11.376	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.014	0.005	11.713	0.091	0.091	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.068	-0.020	13.418	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.058	0.022	12.033	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.052	0.019	9.179	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.049	0.014	12.121	0.035	0.035	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.003	0.004	14.343	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-1.003	-0.994	16.556	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.055	-0.012	14.008	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.025	-0.006	16.328	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.081	-0.057	14.018	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.055	0.029	14.286	0.063	0.063	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.030	-0.033	14.707	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.022	12.126	0.055	0.055	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.034	0.033	15.396	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.031	-0.033	12.588	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.076	0.046	16.452	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.026	0.010	17.144	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.089	-0.062	18.174	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.035	-0.006	18.219	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.008	0.014	16.782	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.009	0.049	13.823	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.946	0.933	15.952	0.160	0.160	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	-0.002	17.559	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	0.007	18.856	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.007	-0.024	19.395	0.018	0.018	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.048	0.032	18.714	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.882	-0.936	19.764	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.779	-0.903	19.238	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.131	-0.080	20.701	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.004	0.023	23.690	0.018	0.018	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.894	0.926	23.750	0.104	0.104	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.003	0.018	22.603	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.003	-0.006	24.652	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.005	-0.001	27.710	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.074	-0.021	23.621	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.010	-0.007	26.876	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.873	-0.951	27.593	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.714	0.832	26.783	0.085	0.085	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.022	-0.005	22.541	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.011	0.021	24.941	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.002	20.936	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.006	0.004	21.742	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.866	0.930	18.147	0.248	0.248	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.016	-0.013	20.229	0.020	0.020	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.016	0.016	20.061	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.046	0.022	16.748	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.050	-0.013	15.696	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.096	0.040	16.280	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.088	-0.050	18.039	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.028	0.035	18.280	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.029	-0.037	20.595	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.039	0.012	20.891	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.032	-0.038	24.991	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.058	0.009	28.764	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.094	0.003	25.011	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.022	0.004	27.859	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.070	0.022	27.119	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.899	-0.937	26.364	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.793	-0.877	23.685	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.854	-0.909	22.139	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.087	-0.050	18.339	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.829	-0.889	13.922	-0.083	-0.083	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.032	-0.047	14.881	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.018	0.008	8.549	0.016	0.016	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.003	-0.019	10.131	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.016	0.025	10.081	0.109	0.109	0.000	0.000	0.000	0.000
91	A	92	TRP	0	-0.073	-0.055	11.063	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.766	-0.857	10.944	-0.309	-0.309	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.854	-0.932	8.180	-0.627	-0.627	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.058	-0.018	9.288	0.045	0.045	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.061	-0.062	11.100	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.886	-0.926	13.340	-0.242	-0.242	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.054	-0.018	8.536	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.002	-0.003	9.166	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.038	-0.020	5.412	-0.246	-0.246	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.021	-0.005	5.675	0.202	0.202	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.044	0.006	5.887	-0.342	-0.342	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.089	-0.058	6.596	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.016	0.006	7.562	0.159	0.159	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.071	-0.044	10.675	0.027	0.027	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.853	0.904	14.268	0.039	0.039	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.031	-0.015	16.967	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.077	-0.046	20.440	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.013	0.024	23.481	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.064	-0.032	26.394	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.043	0.022	28.620	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.098	-0.059	28.348	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.032	0.010	30.002	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.851	0.919	23.703	0.045	0.045	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.021	-0.004	26.233	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.014	0.011	24.335	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.009	0.017	20.839	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.010	0.013	24.036	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.014	-0.018	20.998	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.007	0.000	23.612	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.042	-0.010	21.450	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.017	0.000	24.207	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.038	0.041	24.630	0.021	0.021	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.045	0.027	25.623	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.004	0.013	27.829	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.011	-0.009	31.272	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.809	-0.919	33.724	0.097	0.097	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.837	-0.904	26.317	0.190	0.190	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.015	0.001	28.147	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.060	-0.016	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.056	-0.020	31.849	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.057	-0.029	28.667	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.833	0.886	25.617	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.054	0.026	24.451	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.039	-0.029	21.361	0.036	0.036	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.029	0.012	20.294	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.000	-0.014	20.942	0.029	0.029	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.048	-0.030	17.457	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.009	-0.008	20.369	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.011	-0.001	17.629	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.004	-0.034	22.003	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.852	-0.914	24.961	0.051	0.051	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.009	0.019	20.062	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.034	0.011	24.273	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.048	0.007	21.328	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.004	0.006	21.161	0.008	0.008	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.010	0.007	16.021	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.058	-0.031	15.704	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.017	0.021	9.931	0.060	0.060	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.020	-0.001	12.028	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.018	0.020	11.089	0.104	0.104	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.049	0.007	12.348	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.799	0.885	13.640	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.035	0.010	16.123	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.787	-0.898	18.474	0.124	0.124	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.007	0.002	18.501	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.008	0.002	15.178	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	158	PRO	0	-0.018	-0.008	10.440	0.028	0.028	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.007	0.014	12.396	0.014	0.014	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.879	0.927	3.965	-0.943	-0.662	-0.001	-0.130	-0.149	0.000
160	A	161	ALA	0	0.011	-0.011	9.129	0.155	0.155	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.061	0.039	10.989	-0.127	-0.127	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.047	-0.019	10.962	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.865	-0.905	12.001	0.823	0.823	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.020	-0.023	12.583	-0.097	-0.097	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.045	0.012	14.145	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.975	0.976	14.933	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.009	0.000	16.570	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.040	-0.014	19.737	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.877	0.939	23.146	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	171	GLN	0	0.045	0.034	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.042	0.006	29.078	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	ASN	0	0.003	-0.001	30.215	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.008	-0.007	30.675	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.888	0.973	27.317	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.037	-0.028	22.579	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.011	0.012	23.494	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.004	-0.016	18.347	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.023	0.002	19.117	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.014	0.025	14.803	0.017	0.017	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.000	-0.008	16.898	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.027	0.027	15.463	0.064	0.064	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.012	0.001	17.621	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.039	-0.023	18.508	0.030	0.030	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.027	-0.041	21.005	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	186	PRO	0	0.058	0.031	24.003	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.832	-0.902	25.937	0.153	0.153	0.000	0.000	0.000	0.000
187	A	188	GLN	0	-0.022	0.005	19.505	0.008	0.008	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.005	0.010	22.496	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.861	0.894	24.270	-0.114	-0.114	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.050	-0.018	24.109	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.012	0.011	19.412	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.877	0.925	24.171	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.095	-0.053	24.012	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.035	0.014	18.423	0.014	0.014	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.026	-0.051	19.269	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.037	-0.043	14.861	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.004	-0.004	15.157	0.028	0.028	0.000	0.000	0.000	0.000
198	A	200	THR	0	0.008	0.017	14.398	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.828	0.889	16.214	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.734	-0.825	18.209	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.029	0.007	19.404	0.008	0.008	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.054	-0.012	21.075	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.049	0.000	17.080	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.029	-0.002	19.633	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.736	-0.830	18.560	0.104	0.104	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.811	0.913	20.768	-0.090	-0.090	0.000	0.000	0.000	0.000
207	A	209	THR	0	0.081	0.040	21.619	0.020	0.020	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.037	-0.013	23.385	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.079	0.050	24.871	0.010	0.010	0.000	0.000	0.000	0.000
210	A	212	PRO	0	0.045	0.020	26.272	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.028	-0.012	28.913	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.835	-0.923	31.180	0.089	0.089	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.038	-0.002	33.251	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.055	-0.006	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1:PRO)