FMO DATABASE

FMODB ID: JL8M9

Calculation Name: 4E3Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E3Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q2K3F6

Base Structure: X-ray

Registration Date: 2023-09-20

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2542604.43428
FMO2-HF: Nuclear repulsion	2457910.47
FMO2-HF: Total energy	-84693.96428
FMO2-MP2: Total energy	-84938.284885

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
0.291	3.825	0.181	-1.465	-2.251	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.013

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	4	THR	0	-0.016	-0.003	2.673	-0.671	1.612	0.116	-1.010	-1.390	0.000
4	A	5	PRO	0	0.023	0.029	4.419	1.729	1.808	-0.001	-0.013	-0.066	0.000
5	A	6	VAL	0	0.005	0.003	6.546	0.599	0.599	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.003	-0.001	9.142	-0.387	-0.387	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.013	0.011	12.910	0.113	0.113	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.001	-0.014	15.543	-0.101	-0.101	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.047	0.022	18.601	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.038	0.016	21.632	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.008	-0.008	20.416	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.035	0.006	21.479	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.881	0.920	23.795	-0.235	-0.235	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.022	0.015	25.878	0.005	0.005	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.055	0.019	24.847	0.015	0.015	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.068	0.042	22.433	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.045	0.034	21.135	0.041	0.041	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.042	-0.023	21.455	0.022	0.022	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.012	-0.007	18.392	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.052	-0.005	16.957	0.050	0.050	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.854	0.916	16.562	-0.272	-0.272	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.058	-0.002	18.339	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.033	0.002	14.164	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.055	0.035	12.120	0.018	0.018	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.858	0.935	12.796	-0.322	-0.322	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.037	-0.027	14.338	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.005	0.011	10.185	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.044	-0.024	8.497	0.151	0.151	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.867	0.940	3.678	-7.585	-6.793	0.068	-0.300	-0.560	0.001
30	A	31	VAL	0	-0.020	-0.018	8.840	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.046	0.017	12.314	0.034	0.034	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.009	-0.008	14.289	-0.141	-0.141	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.002	-0.011	17.506	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.020	-0.008	19.981	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.041	0.019	23.488	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.006	-0.001	26.614	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.068	-0.038	27.905	0.026	0.026	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.837	0.894	18.404	-0.563	-0.563	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.862	-0.918	23.654	0.301	0.301	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.000	-0.003	24.728	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.000	-0.005	20.827	0.011	0.011	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.748	-0.861	19.767	0.612	0.612	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.015	0.005	20.552	0.019	0.019	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.069	-0.034	18.873	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.021	-0.019	15.253	0.027	0.027	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.038	0.034	17.011	0.038	0.038	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.023	-0.010	19.104	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.063	-0.014	13.826	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.001	-0.025	13.432	0.025	0.025	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.884	-0.928	15.446	0.470	0.470	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.126	-0.065	16.918	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.041	-0.015	14.327	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.028	-0.014	11.341	0.028	0.028	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.908	-0.963	6.677	3.233	3.233	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.005	-0.013	10.241	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.020	0.011	11.283	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.000	0.020	14.080	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.059	-0.033	14.390	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.003	0.006	18.527	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.017	-0.007	21.318	0.020	0.020	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.858	-0.937	23.703	0.241	0.241	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.002	-0.016	24.101	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.012	0.000	26.560	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.044	-0.030	28.312	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.053	0.021	26.857	0.019	0.019	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.014	-0.003	25.573	0.013	0.013	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.781	-0.872	24.361	0.313	0.313	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.000	0.008	21.771	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.041	0.022	20.639	0.039	0.039	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.013	0.004	19.791	0.037	0.037	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.012	0.002	18.206	0.066	0.066	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.016	-0.007	15.871	0.099	0.099	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.037	0.015	14.713	0.072	0.072	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.099	-0.035	15.116	0.047	0.047	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.021	0.005	11.232	0.151	0.151	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.801	-0.871	10.248	0.897	0.897	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.854	0.909	9.526	-0.500	-0.500	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.026	0.000	10.037	0.204	0.204	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.006	-0.012	6.443	0.411	0.411	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.008	0.010	4.881	1.141	1.218	-0.001	-0.001	-0.075	0.000
81	A	82	ARG	1	0.745	0.851	4.324	0.277	0.580	-0.001	-0.141	-0.160	0.000
82	A	83	LEU	0	-0.030	-0.020	7.731	0.313	0.313	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.769	-0.842	8.483	0.187	0.187	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.044	0.001	11.677	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.072	-0.021	14.752	0.106	0.106	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.024	0.005	17.590	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.012	-0.010	20.320	0.050	0.050	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.028	-0.047	23.020	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.036	-0.003	24.517	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.014	0.000	26.374	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.077	-0.031	30.110	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.049	0.019	33.609	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.792	-0.895	37.028	0.129	0.129	0.000	0.000	0.000	0.000
94	A	95	TYR	0	-0.015	0.001	40.332	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.043	-0.031	43.612	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.046	0.037	46.036	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.798	0.862	47.754	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.015	-0.016	47.293	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.822	-0.877	49.169	0.062	0.062	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.860	-0.923	50.413	0.071	0.071	0.000	0.000	0.000	0.000
101	A	102	MET	0	-0.116	-0.026	45.228	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.003	-0.015	45.980	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.036	0.004	44.321	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.827	-0.903	42.347	0.096	0.096	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.747	0.849	40.820	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.020	0.007	40.015	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.812	-0.866	37.051	0.138	0.138	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.905	0.945	35.729	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.049	0.001	35.213	0.014	0.014	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.010	-0.011	35.125	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.759	0.837	32.452	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.005	-0.007	30.314	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.038	-0.022	29.728	0.023	0.023	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.003	0.009	30.075	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.018	0.005	29.449	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.086	0.051	27.209	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.020	-0.013	25.120	0.026	0.026	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.005	0.000	24.681	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.010	-0.002	24.973	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.026	-0.015	21.042	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.017	-0.002	20.242	0.018	0.018	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.017	0.010	20.985	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.825	-0.877	18.423	0.259	0.259	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.021	0.014	16.390	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.014	0.003	16.583	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.791	0.865	18.367	-0.232	-0.232	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.736	0.833	13.015	-0.434	-0.434	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.015	0.005	13.616	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.036	-0.035	14.857	-0.085	-0.085	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.858	0.917	16.408	0.210	0.210	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.046	-0.010	18.297	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.055	-0.036	17.921	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.042	-0.017	14.236	0.012	0.012	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.073	0.065	12.890	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	136	GLN	0	0.017	-0.019	11.385	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.023	0.003	13.648	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.024	-0.003	14.061	0.031	0.031	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.061	-0.018	15.629	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.018	0.016	17.608	0.063	0.063	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.028	-0.014	20.309	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.000	-0.007	22.879	0.047	0.047	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.023	0.018	25.304	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.014	-0.011	27.775	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.008	-0.025	31.354	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.028	-0.011	34.153	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.003	0.008	37.334	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.007	-0.003	36.118	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.053	-0.025	37.869	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.039	-0.020	40.619	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.021	0.023	42.254	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.010	-0.019	40.629	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.083	0.031	43.793	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.083	-0.046	47.507	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.028	0.015	43.417	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.060	0.000	40.148	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.040	0.025	41.611	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.713	-0.833	41.086	0.105	0.105	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.017	0.004	33.806	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.005	0.008	37.267	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.014	0.004	38.325	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.062	-0.038	35.052	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.890	0.940	30.183	-0.168	-0.168	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.042	0.021	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.006	0.006	34.851	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.003	0.006	28.547	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.750	-0.832	30.643	0.096	0.096	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.020	-0.020	32.273	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.008	0.005	26.052	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.008	-0.006	27.261	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.057	-0.031	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.016	-0.007	31.162	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.042	0.019	23.613	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.025	0.000	25.872	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.886	0.933	26.902	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.966	-0.962	27.267	0.042	0.042	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.042	0.013	22.415	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.005	0.011	22.933	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.031	-0.021	23.464	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.857	-0.889	21.054	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.030	-0.027	18.999	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.038	-0.001	17.864	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.797	0.904	18.839	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.017	0.002	21.121	0.031	0.031	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.013	-0.022	23.425	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.019	0.006	25.605	0.019	0.019	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.022	0.021	26.380	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.812	0.870	28.963	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.051	0.025	29.983	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.006	-0.006	32.689	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.028	-0.005	35.894	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.034	-0.012	30.979	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.863	-0.910	31.885	0.185	0.185	0.000	0.000	0.000	0.000
193	A	212	SER	0	0.050	0.022	45.174	0.003	0.003	0.000	0.000	0.000	0.000
194	A	213	VAL	0	0.000	0.008	39.487	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	PRO	0	0.008	0.010	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	MET	0	-0.004	0.010	36.407	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	GLN	0	-0.060	-0.037	41.334	0.003	0.003	0.000	0.000	0.000	0.000
198	A	217	ARG	1	0.761	0.857	34.083	-0.101	-0.101	0.000	0.000	0.000	0.000
199	A	218	ALA	0	0.003	0.009	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	219	GLY	0	0.010	-0.002	33.422	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	220	MET	0	0.007	-0.007	29.826	0.005	0.005	0.000	0.000	0.000	0.000
202	A	221	PRO	0	0.002	-0.007	27.247	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.751	-0.883	24.816	0.250	0.250	0.000	0.000	0.000	0.000
204	A	223	GLU	-1	-0.717	-0.802	25.657	0.117	0.117	0.000	0.000	0.000	0.000
205	A	224	VAL	0	-0.040	-0.020	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.008	0.005	22.025	0.002	0.002	0.000	0.000	0.000	0.000
207	A	226	ASP	-1	-0.854	-0.935	22.140	0.193	0.193	0.000	0.000	0.000	0.000
208	A	227	ALA	0	-0.043	-0.017	23.233	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	228	ILE	0	-0.030	-0.022	20.240	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.028	0.006	16.089	0.002	0.002	0.000	0.000	0.000	0.000
211	A	230	TYR	0	-0.039	-0.017	19.278	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.005	0.006	21.343	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.020	0.018	16.316	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.060	-0.034	16.927	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	234	PRO	0	0.066	0.010	15.735	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	235	SER	0	-0.004	0.004	18.521	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	236	ALA	0	0.008	0.024	21.169	0.001	0.001	0.000	0.000	0.000	0.000
218	A	237	SER	0	-0.017	-0.015	20.725	0.004	0.004	0.000	0.000	0.000	0.000
219	A	238	TYR	0	-0.029	-0.012	22.123	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	239	VAL	0	-0.024	-0.002	24.725	0.006	0.006	0.000	0.000	0.000	0.000
221	A	240	THR	0	0.068	0.037	24.525	0.018	0.018	0.000	0.000	0.000	0.000
222	A	241	GLY	0	0.016	0.006	26.367	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	242	SER	0	-0.059	-0.019	28.284	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	243	ILE	0	-0.032	-0.022	28.752	0.013	0.013	0.000	0.000	0.000	0.000
225	A	244	LEU	0	0.011	0.021	27.794	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	245	ASN	0	0.027	0.008	30.971	0.015	0.015	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.017	0.008	29.057	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	247	SER	0	0.044	0.004	32.547	0.006	0.006	0.000	0.000	0.000	0.000
229	A	248	GLY	0	0.083	0.036	35.739	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	249	GLY	0	0.051	0.024	37.659	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	250	ARG	1	0.858	0.915	39.633	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)