FMO DATABASE

FMODB ID: J3N49

Calculation Name: 3FD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FD9

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2788854.424596
FMO2-HF: Nuclear repulsion	2692514.357069
FMO2-HF: Total energy	-96340.067527
FMO2-MP2: Total energy	-96619.538667

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:37:ALA)

Summations of interaction energy for fragment #1(A:37:ALA)

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.
-5.565	-1.482	3.08	-3.166	-3.999	-0.008

Interaction energy analysis for fragmet #1(A:37:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.004

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	39	SER	0	0.022	0.001	3.813	-1.607	0.150	-0.030	-0.944	-0.784	0.005
4	A	40	SER	0	-0.050	-0.059	6.494	-0.112	-0.112	0.000	0.000	0.000	0.000
5	A	41	LEU	0	0.086	0.054	2.137	-0.486	-0.480	2.727	-1.429	-1.304	-0.008
6	A	42	TYR	0	0.015	-0.003	3.566	0.056	0.365	0.004	-0.042	-0.270	0.000
7	A	43	ARG	1	0.801	0.894	8.006	0.010	0.010	0.000	0.000	0.000	0.000
8	A	44	GLU	-1	-0.889	-0.925	9.058	0.876	0.876	0.000	0.000	0.000	0.000
9	A	45	SER	0	-0.010	0.001	8.677	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.052	-0.019	11.286	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.014	0.027	9.737	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	48	ILE	0	0.030	0.018	9.426	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	49	SER	0	-0.017	-0.032	12.966	0.070	0.070	0.000	0.000	0.000	0.000
14	A	50	ALA	0	0.038	0.001	15.354	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.976	0.980	16.638	0.077	0.077	0.000	0.000	0.000	0.000
16	A	52	GLN	0	-0.023	0.012	15.691	0.010	0.010	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.058	0.034	11.055	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	54	ALA	0	0.029	0.020	14.440	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.049	-0.018	17.542	0.004	0.004	0.000	0.000	0.000	0.000
20	A	56	LEU	0	0.046	0.006	12.352	0.004	0.004	0.000	0.000	0.000	0.000
21	A	57	GLN	0	-0.015	-0.020	12.876	0.002	0.002	0.000	0.000	0.000	0.000
22	A	58	ARG	1	0.869	0.955	15.546	0.068	0.068	0.000	0.000	0.000	0.000
23	A	59	MET	0	-0.025	-0.021	18.265	0.015	0.015	0.000	0.000	0.000	0.000
24	A	60	LEU	0	0.032	0.035	13.037	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	61	PRO	0	0.039	0.023	15.881	0.015	0.015	0.000	0.000	0.000	0.000
26	A	62	ARG	1	0.922	0.949	11.590	0.136	0.136	0.000	0.000	0.000	0.000
27	A	63	LEU	0	-0.014	-0.003	11.389	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	64	ARG	1	0.835	0.883	11.082	0.219	0.219	0.000	0.000	0.000	0.000
29	A	65	LEU	0	0.020	0.004	9.914	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.861	-0.907	6.808	-0.697	-0.697	0.000	0.000	0.000	0.000
31	A	67	GLN	0	-0.001	0.002	6.196	-0.310	-0.310	0.000	0.000	0.000	0.000
32	A	68	LEU	0	0.049	0.022	8.095	-0.076	-0.076	0.000	0.000	0.000	0.000
33	A	69	PHE	0	-0.047	-0.031	3.866	0.011	0.164	0.000	-0.027	-0.127	0.000
34	A	70	ARG	1	0.899	0.944	2.663	-0.508	0.455	0.296	-0.393	-0.866	-0.002
35	A	71	CYS	0	-0.084	0.004	4.677	0.178	0.246	-0.001	-0.007	-0.061	0.000
36	A	72	GLU	-1	-0.812	-0.928	7.466	-0.785	-0.785	0.000	0.000	0.000	0.000
37	A	73	TRP	0	0.032	0.016	9.708	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	74	LEU	0	-0.015	-0.029	7.155	0.072	0.072	0.000	0.000	0.000	0.000
39	A	75	GLN	0	0.014	0.002	3.181	-1.781	-0.954	0.084	-0.324	-0.587	-0.003
40	A	76	GLN	0	-0.008	0.011	7.294	0.118	0.118	0.000	0.000	0.000	0.000
41	A	77	ARG	1	0.764	0.837	10.911	0.372	0.372	0.000	0.000	0.000	0.000
42	A	78	LEU	0	-0.037	-0.019	5.575	0.075	0.075	0.000	0.000	0.000	0.000
43	A	79	ALA	0	-0.014	-0.002	9.412	0.117	0.117	0.000	0.000	0.000	0.000
44	A	80	ARG	1	0.860	0.929	11.021	0.344	0.344	0.000	0.000	0.000	0.000
45	A	81	GLY	0	0.011	0.020	12.799	0.043	0.043	0.000	0.000	0.000	0.000
46	A	82	LEU	0	-0.026	-0.012	13.724	0.026	0.026	0.000	0.000	0.000	0.000
47	A	83	ALA	0	-0.006	0.001	14.300	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.010	0.013	11.895	0.010	0.010	0.000	0.000	0.000	0.000
49	A	85	GLY	0	0.062	0.035	15.782	0.037	0.037	0.000	0.000	0.000	0.000
50	A	86	ARG	1	0.887	0.915	18.843	0.088	0.088	0.000	0.000	0.000	0.000
51	A	87	GLU	-1	-0.737	-0.820	20.769	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	88	GLU	-1	-0.740	-0.847	15.668	-0.219	-0.219	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.034	-0.022	15.986	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	90	ARG	1	0.782	0.854	17.359	0.149	0.149	0.000	0.000	0.000	0.000
55	A	91	GLN	0	0.031	-0.008	18.155	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	92	ILE	0	0.027	0.026	12.638	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	93	LEU	0	-0.054	-0.040	15.931	0.001	0.001	0.000	0.000	0.000	0.000
58	A	94	LEU	0	-0.064	-0.020	18.369	0.015	0.015	0.000	0.000	0.000	0.000
59	A	95	CYS	0	0.047	0.023	17.066	0.010	0.010	0.000	0.000	0.000	0.000
60	A	96	ALA	0	-0.025	-0.007	15.636	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	97	ALA	0	-0.057	-0.030	17.349	0.011	0.011	0.000	0.000	0.000	0.000
62	A	98	GLN	0	-0.039	-0.019	20.479	0.013	0.013	0.000	0.000	0.000	0.000
63	A	99	ASP	-1	-0.853	-0.918	19.197	-0.193	-0.193	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.881	-0.931	19.148	-0.251	-0.251	0.000	0.000	0.000	0.000
65	A	101	ASP	-1	-0.856	-0.934	15.681	-0.324	-0.324	0.000	0.000	0.000	0.000
66	A	102	GLY	0	-0.051	-0.014	14.488	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	103	TRP	0	0.002	-0.005	12.132	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	104	CYS	0	-0.058	-0.040	11.643	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	105	ALA	0	-0.019	0.001	13.649	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	106	GLU	-1	-0.874	-0.930	15.985	-0.205	-0.205	0.000	0.000	0.000	0.000
71	A	107	LEU	0	-0.104	-0.040	12.548	0.015	0.015	0.000	0.000	0.000	0.000
72	A	108	GLY	0	0.054	0.020	16.282	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	109	ASP	-1	-0.886	-0.919	17.088	-0.285	-0.285	0.000	0.000	0.000	0.000
74	A	110	ARG	1	0.920	0.961	19.719	0.159	0.159	0.000	0.000	0.000	0.000
75	A	111	VAL	0	-0.007	-0.010	21.042	0.006	0.006	0.000	0.000	0.000	0.000
76	A	112	ASN	0	0.022	-0.004	24.038	0.007	0.007	0.000	0.000	0.000	0.000
77	A	113	LEU	0	-0.008	-0.013	25.067	0.002	0.002	0.000	0.000	0.000	0.000
78	A	114	ALA	0	0.021	0.022	28.064	0.006	0.006	0.000	0.000	0.000	0.000
79	A	115	VAL	0	-0.025	-0.017	26.987	0.005	0.005	0.000	0.000	0.000	0.000
80	A	116	PRO	0	0.082	0.037	27.671	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	117	GLN	0	-0.045	-0.039	22.472	0.008	0.008	0.000	0.000	0.000	0.000
82	A	118	SER	0	-0.002	-0.003	23.233	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	119	MET	0	0.005	0.007	23.569	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	120	ILE	0	-0.026	-0.019	23.126	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.831	-0.901	19.201	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	122	TRP	0	-0.074	-0.053	18.114	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	123	VAL	0	0.016	0.016	20.706	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	124	LEU	0	-0.018	0.003	22.927	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	125	LEU	0	0.017	0.005	20.452	0.005	0.005	0.000	0.000	0.000	0.000
90	A	126	PRO	0	-0.023	-0.007	18.073	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	VAL	0	0.031	0.013	19.764	0.001	0.001	0.000	0.000	0.000	0.000
92	A	128	TYR	0	-0.036	-0.002	23.066	0.007	0.007	0.000	0.000	0.000	0.000
93	A	129	GLY	0	0.026	0.017	19.734	0.009	0.009	0.000	0.000	0.000	0.000
94	A	130	TRP	0	0.040	0.009	20.201	0.010	0.010	0.000	0.000	0.000	0.000
95	A	131	TRP	0	0.012	-0.014	21.470	0.009	0.009	0.000	0.000	0.000	0.000
96	A	132	GLU	-1	-0.827	-0.896	22.015	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	133	SER	0	-0.043	-0.032	20.385	0.004	0.004	0.000	0.000	0.000	0.000
98	A	134	LEU	0	-0.054	-0.021	22.694	0.005	0.005	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.078	-0.030	25.912	0.007	0.007	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.850	-0.937	25.050	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	137	GLN	0	-0.005	0.013	19.603	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.044	-0.029	20.422	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	139	ILE	0	0.014	0.015	20.197	0.008	0.008	0.000	0.000	0.000	0.000
104	A	140	PRO	0	0.019	0.006	16.371	0.010	0.010	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.028	0.012	15.610	0.002	0.002	0.000	0.000	0.000	0.000
106	A	142	TRP	0	0.027	0.004	16.542	0.028	0.028	0.000	0.000	0.000	0.000
107	A	143	ARG	1	0.851	0.897	17.089	0.071	0.071	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.023	0.017	11.590	0.024	0.024	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.018	-0.008	14.107	0.055	0.055	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.009	-0.004	15.827	0.038	0.038	0.000	0.000	0.000	0.000
111	A	147	VAL	0	0.020	0.028	12.240	0.031	0.031	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.937	-0.969	10.897	0.287	0.287	0.000	0.000	0.000	0.000
113	A	149	LEU	0	-0.033	-0.027	13.661	0.041	0.041	0.000	0.000	0.000	0.000
114	A	150	GLU	-1	-0.926	-0.958	16.660	0.152	0.152	0.000	0.000	0.000	0.000
115	A	151	THR	0	-0.042	-0.027	12.091	0.024	0.024	0.000	0.000	0.000	0.000
116	A	152	GLN	0	0.012	0.012	15.335	0.050	0.050	0.000	0.000	0.000	0.000
117	A	153	SER	0	-0.004	-0.013	16.936	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	154	ARG	0	0.094	0.051	17.510	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.023	-0.016	14.442	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	156	LEU	0	-0.033	-0.015	18.524	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	157	ARG	1	0.839	0.907	21.845	-0.175	-0.175	0.000	0.000	0.000	0.000
122	A	158	ILE	0	-0.001	0.010	19.719	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	159	LYS	1	0.833	0.912	21.595	-0.247	-0.247	0.000	0.000	0.000	0.000
124	A	160	SER	0	0.025	-0.008	23.399	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	161	GLU	-1	-0.885	-0.931	25.675	0.123	0.123	0.000	0.000	0.000	0.000
126	A	162	PHE	0	-0.036	-0.002	24.778	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	163	TRP	0	0.011	-0.017	26.157	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	164	SER	0	-0.053	-0.034	29.377	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.821	0.904	29.869	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	166	VAL	0	0.019	0.027	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	167	ALA	0	-0.023	-0.003	32.717	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	168	GLU	-1	-0.972	-0.980	35.072	0.097	0.097	0.000	0.000	0.000	0.000
133	A	169	LEU	0	-0.035	-0.017	35.458	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	170	GLU	-1	-0.962	-0.991	33.155	0.134	0.134	0.000	0.000	0.000	0.000
135	A	171	PRO	0	0.008	0.007	35.749	0.003	0.003	0.000	0.000	0.000	0.000
136	A	172	GLU	-1	-0.928	-0.964	37.446	0.100	0.100	0.000	0.000	0.000	0.000
137	A	173	GLN	0	-0.081	-0.055	33.786	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	174	ALA	0	0.090	0.054	32.459	0.010	0.010	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.882	0.941	32.800	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.932	-0.968	31.326	0.127	0.127	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.739	-0.870	26.349	0.211	0.211	0.000	0.000	0.000	0.000
142	A	178	LEU	0	0.030	0.008	28.496	0.007	0.007	0.000	0.000	0.000	0.000
143	A	179	ALA	0	-0.005	0.006	30.685	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.890	0.943	26.664	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	181	VAL	0	0.080	0.033	24.583	0.004	0.004	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.023	0.039	26.519	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.942	0.958	28.453	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	184	CYS	0	-0.047	-0.009	23.000	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	GLN	0	0.058	0.061	23.269	0.002	0.002	0.000	0.000	0.000	0.000
150	A	186	ALA	0	0.027	0.017	25.277	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	187	ARG	1	0.922	0.963	23.549	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	188	THR	0	0.001	-0.017	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	189	GLN	0	-0.027	-0.038	22.943	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	190	GLU	-1	-0.969	-0.976	25.642	0.070	0.070	0.000	0.000	0.000	0.000
155	A	191	GLN	0	-0.020	-0.022	21.055	0.001	0.001	0.000	0.000	0.000	0.000
156	A	192	VAL	0	0.050	0.034	21.378	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	193	ALA	0	0.014	0.011	23.644	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	194	GLU	-1	-0.906	-0.937	25.605	0.035	0.035	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.040	-0.016	20.466	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	196	ALA	0	0.017	0.000	23.980	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	197	GLY	0	0.029	0.023	25.672	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	198	LYS	1	0.831	0.907	24.188	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	199	LEU	0	0.002	-0.007	21.197	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.934	-0.959	25.686	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	201	THR	0	-0.047	-0.024	28.983	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	202	ALA	0	-0.001	-0.003	26.470	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	203	SER	0	-0.020	0.002	27.641	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	204	ALA	0	0.033	0.026	28.829	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	205	LEU	0	-0.009	-0.003	31.168	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	206	ALA	0	0.046	0.018	28.268	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.940	0.965	30.256	0.015	0.015	0.000	0.000	0.000	0.000
172	A	208	SER	0	-0.086	-0.061	32.605	0.000	0.000	0.000	0.000	0.000	0.000
173	A	209	ALA	0	-0.032	-0.005	32.068	0.000	0.000	0.000	0.000	0.000	0.000
174	A	210	TRP	0	-0.003	-0.010	28.034	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.000	0.011	33.296	0.000	0.000	0.000	0.000	0.000	0.000
176	A	212	ASN	0	-0.110	-0.073	35.517	0.005	0.005	0.000	0.000	0.000	0.000
177	A	213	TRP	0	0.066	0.049	25.521	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	214	GLN	0	0.018	-0.004	29.842	0.000	0.000	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.884	0.938	32.787	0.035	0.035	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.010	0.014	33.646	0.001	0.001	0.000	0.000	0.000	0.000
181	A	217	MET	0	0.053	0.034	26.659	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	218	ALA	0	-0.028	-0.016	31.238	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	THR	0	-0.025	-0.027	33.886	0.002	0.002	0.000	0.000	0.000	0.000
184	A	220	LEU	0	0.008	0.035	29.063	0.001	0.001	0.000	0.000	0.000	0.000
185	A	221	LEU	0	-0.018	-0.017	28.269	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	222	ALA	0	-0.060	-0.014	32.346	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	SER	0	-0.119	-0.081	35.972	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	GLY	0	0.021	0.015	33.739	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	GLY	0	-0.003	0.013	34.271	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	LEU	0	0.049	-0.001	30.812	0.001	0.001	0.000	0.000	0.000	0.000
191	A	227	ALA	0	0.068	0.030	34.718	0.000	0.000	0.000	0.000	0.000	0.000
192	A	228	GLY	0	-0.019	-0.009	36.929	0.002	0.002	0.000	0.000	0.000	0.000
193	A	229	PHE	0	0.049	0.024	29.861	0.003	0.003	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.883	-0.898	34.875	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	231	PRO	0	-0.044	-0.053	37.540	0.004	0.004	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.022	0.011	32.910	0.001	0.001	0.000	0.000	0.000	0.000
197	A	233	PRO	0	0.034	0.009	31.096	0.002	0.002	0.000	0.000	0.000	0.000
198	A	234	GLU	-1	-0.891	-0.953	33.767	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	235	VAL	0	-0.007	0.002	29.746	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	236	LEU	0	-0.032	-0.023	27.502	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.855	-0.926	31.039	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	238	CYS	0	-0.084	-0.028	32.064	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	LEU	0	0.008	0.017	26.686	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.010	-0.020	29.765	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	241	GLN	0	0.021	0.006	32.824	0.004	0.004	0.000	0.000	0.000	0.000
206	A	242	PRO	0	-0.028	-0.019	31.954	0.003	0.003	0.000	0.000	0.000	0.000
207	A	243	LEU	0	0.011	0.017	28.500	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	CYS	0	-0.076	-0.038	32.104	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.779	0.875	35.102	0.064	0.064	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.060	-0.023	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	247	ASP	-1	-0.940	-0.975	34.280	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	248	ASP	-1	-0.875	-0.913	37.039	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	249	ASP	-1	-0.885	-0.940	37.467	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	250	VAL	0	-0.008	-0.020	36.776	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	251	GLY	0	-0.021	-0.007	34.534	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	252	ALA	0	0.014	0.017	33.834	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	253	ALA	0	0.015	-0.007	29.676	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.892	-0.955	28.371	-0.114	-0.114	0.000	0.000	0.000	0.000
219	A	255	ALA	0	0.035	0.033	28.761	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	256	VAL	0	0.011	-0.005	26.219	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.107	-0.052	22.799	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	258	ALA	0	0.067	0.022	24.273	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	259	TRP	0	0.001	-0.009	24.568	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	260	LEU	0	0.031	-0.002	21.576	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	261	HIS	0	0.017	0.013	19.036	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	262	GLU	-1	-0.921	-0.939	21.091	-0.144	-0.144	0.000	0.000	0.000	0.000
227	A	263	ARG	1	0.762	0.883	21.617	0.142	0.142	0.000	0.000	0.000	0.000
228	A	264	ASN	0	-0.090	-0.035	14.144	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.025	-0.014	16.722	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	266	CYS	0	-0.081	-0.019	17.332	0.012	0.012	0.000	0.000	0.000	0.000
231	A	267	GLN	0	-0.029	-0.018	13.429	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	268	ALA	0	0.044	0.018	17.382	0.025	0.025	0.000	0.000	0.000	0.000
233	A	269	GLN	0	-0.017	-0.027	19.051	0.033	0.033	0.000	0.000	0.000	0.000
234	A	270	ASP	-1	-0.819	-0.888	17.784	-0.288	-0.288	0.000	0.000	0.000	0.000
235	A	271	HIS	0	-0.031	-0.010	20.543	0.011	0.011	0.000	0.000	0.000	0.000
236	A	272	PHE	0	0.062	0.017	21.219	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	TYR	0	-0.074	-0.047	26.018	0.004	0.004	0.000	0.000	0.000	0.000
238	A	274	TRP	0	0.062	0.046	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	275	GLN	0	-0.015	-0.007	32.113	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	276	SER	0	0.024	0.019	33.549	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ALA)