FMO DATABASE

FMODB ID: G6N71

Calculation Name: 3GD1-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GD1

Chain ID: E

ChEMBL ID:

UniProt ID: P17870

Base Structure: X-ray

Registration Date: 2023-06-21

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	320
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4548884.547776
FMO2-HF: Nuclear repulsion	4423990.278071
FMO2-HF: Total energy	-124894.269705
FMO2-MP2: Total energy	-125260.940687

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(E:8:VAL)

Summations of interaction energy for fragment #1(E:8:VAL)

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.
-26.892	-20.45	18.729	-9.851	-15.323	-0.065

Interaction energy analysis for fragmet #1(E:8:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.003

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	E	10	LYS	1	0.922	0.974	2.966	0.155	3.123	0.210	-1.628	-1.550	-0.001
4	E	11	LYS	1	0.855	0.924	5.305	0.725	0.744	-0.001	-0.002	-0.016	0.000
5	E	12	ALA	0	0.030	0.019	9.059	0.158	0.158	0.000	0.000	0.000	0.000
6	E	13	SER	0	0.028	0.001	12.025	0.050	0.050	0.000	0.000	0.000	0.000
7	E	14	PRO	0	0.051	0.030	15.276	0.047	0.047	0.000	0.000	0.000	0.000
8	E	15	ASN	0	-0.051	-0.022	17.710	0.019	0.019	0.000	0.000	0.000	0.000
9	E	16	GLY	0	0.045	0.023	16.378	0.032	0.032	0.000	0.000	0.000	0.000
10	E	17	LYS	1	0.857	0.936	15.695	0.235	0.235	0.000	0.000	0.000	0.000
11	E	18	LEU	0	0.024	0.007	13.596	-0.002	-0.002	0.000	0.000	0.000	0.000
12	E	19	THR	0	-0.055	-0.028	7.982	-0.064	-0.064	0.000	0.000	0.000	0.000
13	E	20	VAL	0	0.009	0.008	7.982	0.147	0.147	0.000	0.000	0.000	0.000
14	E	21	TYR	0	-0.025	-0.031	2.962	-0.986	-0.474	0.101	-0.133	-0.480	0.001
15	E	22	LEU	0	0.006	-0.003	2.748	-0.153	0.657	0.196	-0.267	-0.739	-0.001
16	E	23	GLY	0	-0.009	-0.011	2.468	-3.107	-1.618	1.921	-1.439	-1.971	-0.009
17	E	24	LYS	1	0.822	0.891	3.265	0.417	0.316	0.028	0.389	-0.317	0.000
18	E	25	ARG	1	0.850	0.928	5.512	2.127	2.127	0.000	0.000	0.000	0.000
19	E	26	ASP	-1	-0.803	-0.894	8.003	-0.671	-0.671	0.000	0.000	0.000	0.000
20	E	27	PHE	0	-0.007	-0.001	7.638	0.046	0.046	0.000	0.000	0.000	0.000
21	E	28	VAL	0	0.033	0.017	12.717	-0.041	-0.041	0.000	0.000	0.000	0.000
22	E	29	ASP	-1	-0.795	-0.878	15.778	0.047	0.047	0.000	0.000	0.000	0.000
23	E	30	HIS	0	0.033	0.008	17.493	-0.027	-0.027	0.000	0.000	0.000	0.000
24	E	31	ILE	0	-0.027	-0.027	22.284	0.003	0.003	0.000	0.000	0.000	0.000
25	E	32	ASP	-1	-0.784	-0.863	24.984	0.038	0.038	0.000	0.000	0.000	0.000
26	E	33	LEU	0	-0.022	-0.001	19.929	0.013	0.013	0.000	0.000	0.000	0.000
27	E	34	VAL	0	-0.020	-0.001	16.542	-0.018	-0.018	0.000	0.000	0.000	0.000
28	E	35	GLU	-1	-0.803	-0.876	11.436	0.243	0.243	0.000	0.000	0.000	0.000
29	E	36	PRO	0	-0.007	-0.002	12.697	-0.035	-0.035	0.000	0.000	0.000	0.000
30	E	37	VAL	0	-0.036	-0.009	9.282	0.047	0.047	0.000	0.000	0.000	0.000
31	E	38	ASP	-1	-0.725	-0.855	6.706	0.953	0.953	0.000	0.000	0.000	0.000
32	E	39	GLY	0	-0.032	-0.030	5.109	-0.057	-0.057	0.000	0.000	0.000	0.000
33	E	40	VAL	0	0.019	0.030	5.032	0.068	0.068	0.000	0.000	0.000	0.000
34	E	41	VAL	0	-0.045	-0.024	7.330	-0.203	-0.203	0.000	0.000	0.000	0.000
35	E	42	LEU	0	0.021	0.012	9.703	0.086	0.086	0.000	0.000	0.000	0.000
36	E	55	VAL	0	-0.037	-0.020	12.168	-0.013	-0.013	0.000	0.000	0.000	0.000
37	E	56	THR	0	-0.025	-0.004	15.565	0.020	0.020	0.000	0.000	0.000	0.000
38	E	57	LEU	0	-0.003	-0.010	12.752	-0.041	-0.041	0.000	0.000	0.000	0.000
39	E	58	THR	0	-0.006	0.026	16.383	0.022	0.022	0.000	0.000	0.000	0.000
40	E	59	CYS	0	-0.004	0.018	19.323	-0.026	-0.026	0.000	0.000	0.000	0.000
41	E	60	ALA	0	0.003	-0.003	20.496	0.019	0.019	0.000	0.000	0.000	0.000
42	E	61	PHE	0	0.054	0.037	23.455	-0.019	-0.019	0.000	0.000	0.000	0.000
43	E	62	ARG	1	0.718	0.814	21.698	0.254	0.254	0.000	0.000	0.000	0.000
44	E	63	TYR	0	0.039	0.001	27.608	0.001	0.001	0.000	0.000	0.000	0.000
45	E	64	GLY	0	0.055	0.014	30.861	0.003	0.003	0.000	0.000	0.000	0.000
46	E	65	ARG	1	0.793	0.871	27.336	0.193	0.193	0.000	0.000	0.000	0.000
47	E	66	GLH	0	0.000	0.025	24.596	0.010	0.010	0.000	0.000	0.000	0.000
48	E	67	ASP	-1	-0.782	-0.855	27.119	-0.221	-0.221	0.000	0.000	0.000	0.000
49	E	68	LEU	0	0.000	-0.012	22.506	-0.011	-0.011	0.000	0.000	0.000	0.000
50	E	69	ASP	-1	-0.776	-0.873	19.609	-0.383	-0.383	0.000	0.000	0.000	0.000
51	E	70	VAL	0	-0.042	-0.030	21.931	0.018	0.018	0.000	0.000	0.000	0.000
52	E	71	LEU	0	-0.026	-0.013	24.634	-0.009	-0.009	0.000	0.000	0.000	0.000
53	E	72	GLY	0	0.013	0.014	28.216	0.010	0.010	0.000	0.000	0.000	0.000
54	E	73	LEU	0	-0.063	-0.024	27.834	0.005	0.005	0.000	0.000	0.000	0.000
55	E	74	THR	0	-0.019	-0.011	31.025	0.005	0.005	0.000	0.000	0.000	0.000
56	E	75	PHE	0	0.024	0.013	31.519	0.009	0.009	0.000	0.000	0.000	0.000
57	E	76	ARG	1	0.758	0.833	21.991	0.121	0.121	0.000	0.000	0.000	0.000
58	E	77	LYS	1	0.946	0.989	28.001	0.063	0.063	0.000	0.000	0.000	0.000
59	E	78	ASP	-1	-0.788	-0.874	23.766	-0.104	-0.104	0.000	0.000	0.000	0.000
60	E	79	LEU	0	-0.035	-0.021	24.116	0.010	0.010	0.000	0.000	0.000	0.000
61	E	80	PHE	0	0.016	0.005	18.540	0.009	0.009	0.000	0.000	0.000	0.000
62	E	81	VAL	0	-0.003	-0.003	21.862	-0.012	-0.012	0.000	0.000	0.000	0.000
63	E	82	ALA	0	0.053	0.037	18.513	0.019	0.019	0.000	0.000	0.000	0.000
64	E	96	PRO	0	-0.018	-0.011	17.555	0.001	0.001	0.000	0.000	0.000	0.000
65	E	97	LEU	0	0.026	0.015	12.010	0.018	0.018	0.000	0.000	0.000	0.000
66	E	98	THR	0	0.061	0.012	10.541	0.046	0.046	0.000	0.000	0.000	0.000
67	E	99	ARG	1	0.885	0.905	6.749	-1.136	-1.136	0.000	0.000	0.000	0.000
68	E	100	LEU	0	-0.056	-0.020	2.306	-0.439	-0.250	1.970	-0.410	-1.751	0.002
69	E	101	GLN	0	-0.060	-0.031	6.115	0.190	0.190	0.000	0.000	0.000	0.000
70	E	102	GLU	-1	-0.881	-0.921	8.427	0.669	0.669	0.000	0.000	0.000	0.000
71	E	103	ARG	1	0.937	0.966	6.196	-1.415	-1.415	0.000	0.000	0.000	0.000
72	E	104	LEU	0	0.000	-0.010	2.277	-0.409	-0.291	2.313	-0.400	-2.031	-0.001
73	E	105	ILE	0	-0.013	0.003	6.125	-0.216	-0.216	0.000	0.000	0.000	0.000
74	E	106	LYS	1	0.890	0.920	9.184	-0.676	-0.676	0.000	0.000	0.000	0.000
75	E	107	LYS	1	0.869	0.959	3.817	-2.527	-2.292	0.001	-0.030	-0.206	0.000
76	E	108	LEU	0	-0.019	-0.026	8.160	-0.142	-0.142	0.000	0.000	0.000	0.000
77	E	109	GLY	0	-0.013	-0.002	10.447	-0.130	-0.130	0.000	0.000	0.000	0.000
78	E	110	GLU	-1	-0.807	-0.886	11.021	0.563	0.563	0.000	0.000	0.000	0.000
79	E	111	HIS	0	-0.023	-0.002	13.310	0.029	0.029	0.000	0.000	0.000	0.000
80	E	112	ALA	0	-0.020	-0.001	9.432	-0.047	-0.047	0.000	0.000	0.000	0.000
81	E	113	TYR	0	-0.007	-0.007	11.090	0.005	0.005	0.000	0.000	0.000	0.000
82	E	114	PRO	0	0.015	0.006	9.451	-0.002	-0.002	0.000	0.000	0.000	0.000
83	E	115	PHE	0	-0.023	-0.010	8.354	-0.109	-0.109	0.000	0.000	0.000	0.000
84	E	116	THR	0	0.026	-0.007	10.004	0.072	0.072	0.000	0.000	0.000	0.000
85	E	117	PHE	0	-0.046	-0.018	12.047	-0.051	-0.051	0.000	0.000	0.000	0.000
86	E	118	GLU	-1	-0.855	-0.914	14.272	0.192	0.192	0.000	0.000	0.000	0.000
87	E	119	ILE	0	-0.049	-0.040	14.730	-0.035	-0.035	0.000	0.000	0.000	0.000
88	E	120	PRO	0	0.059	0.022	18.366	0.000	0.000	0.000	0.000	0.000	0.000
89	E	121	PRO	0	0.080	0.048	21.936	-0.019	-0.019	0.000	0.000	0.000	0.000
90	E	122	ASN	0	-0.060	-0.026	23.222	0.001	0.001	0.000	0.000	0.000	0.000
91	E	123	LEU	0	-0.006	0.014	20.999	-0.010	-0.010	0.000	0.000	0.000	0.000
92	E	124	PRO	0	0.006	0.020	22.722	-0.002	-0.002	0.000	0.000	0.000	0.000
93	E	125	CYS	0	-0.019	0.027	20.299	-0.005	-0.005	0.000	0.000	0.000	0.000
94	E	126	SER	0	-0.007	0.002	18.028	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	127	VAL	0	0.020	0.014	20.207	0.001	0.001	0.000	0.000	0.000	0.000
96	E	128	THR	0	-0.063	-0.032	22.855	-0.012	-0.012	0.000	0.000	0.000	0.000
97	E	129	LEU	0	-0.024	0.011	24.953	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	130	GLN	0	0.030	-0.010	25.916	-0.006	-0.006	0.000	0.000	0.000	0.000
99	E	131	PRO	0	-0.006	-0.007	29.706	0.002	0.002	0.000	0.000	0.000	0.000
100	E	132	GLY	0	-0.015	0.010	32.828	-0.008	-0.008	0.000	0.000	0.000	0.000
101	E	133	PRO	0	-0.007	0.007	35.110	-0.005	-0.005	0.000	0.000	0.000	0.000
102	E	134	GLU	-1	-0.803	-0.906	35.831	-0.112	-0.112	0.000	0.000	0.000	0.000
103	E	135	ASP	-1	-0.797	-0.868	38.258	-0.085	-0.085	0.000	0.000	0.000	0.000
104	E	136	THR	0	0.014	-0.024	38.219	-0.006	-0.006	0.000	0.000	0.000	0.000
105	E	137	GLY	0	0.017	0.009	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
106	E	138	LYS	1	0.832	0.899	33.951	0.078	0.078	0.000	0.000	0.000	0.000
107	E	139	ALA	0	0.014	0.012	29.420	0.001	0.001	0.000	0.000	0.000	0.000
108	E	140	CYS	0	-0.068	-0.021	28.787	0.007	0.007	0.000	0.000	0.000	0.000
109	E	141	GLY	0	0.048	0.023	25.003	-0.013	-0.013	0.000	0.000	0.000	0.000
110	E	142	VAL	0	-0.020	0.003	22.083	0.016	0.016	0.000	0.000	0.000	0.000
111	E	143	ASP	-1	-0.801	-0.863	19.515	-0.281	-0.281	0.000	0.000	0.000	0.000
112	E	144	TYR	0	0.022	-0.036	15.601	0.042	0.042	0.000	0.000	0.000	0.000
113	E	145	GLU	-1	-0.812	-0.882	15.518	-0.251	-0.251	0.000	0.000	0.000	0.000
114	E	146	VAL	0	0.034	0.017	11.032	0.046	0.046	0.000	0.000	0.000	0.000
115	E	147	LYS	1	0.869	0.910	14.246	0.051	0.051	0.000	0.000	0.000	0.000
116	E	148	ALA	0	0.054	0.033	12.506	0.046	0.046	0.000	0.000	0.000	0.000
117	E	149	PHE	0	0.024	0.013	14.639	-0.027	-0.027	0.000	0.000	0.000	0.000
118	E	160	LYS	1	1.019	1.002	23.166	0.092	0.092	0.000	0.000	0.000	0.000
119	E	161	ARG	1	0.959	0.978	21.189	0.163	0.163	0.000	0.000	0.000	0.000
120	E	162	ASN	0	-0.001	-0.009	19.469	-0.016	-0.016	0.000	0.000	0.000	0.000
121	E	163	SER	0	0.045	0.031	16.900	0.032	0.032	0.000	0.000	0.000	0.000
122	E	164	VAL	0	-0.042	-0.008	11.946	-0.039	-0.039	0.000	0.000	0.000	0.000
123	E	165	ARG	1	0.920	0.945	14.134	0.244	0.244	0.000	0.000	0.000	0.000
124	E	166	LEU	0	-0.055	-0.020	8.240	-0.089	-0.089	0.000	0.000	0.000	0.000
125	E	167	VAL	0	0.009	0.017	12.504	0.078	0.078	0.000	0.000	0.000	0.000
126	E	168	ILE	0	0.037	0.022	10.050	-0.091	-0.091	0.000	0.000	0.000	0.000
127	E	169	ARG	1	0.775	0.869	12.671	0.555	0.555	0.000	0.000	0.000	0.000
128	E	170	LYS	1	0.804	0.894	13.792	0.047	0.047	0.000	0.000	0.000	0.000
129	E	171	VAL	0	-0.007	-0.008	15.054	-0.009	-0.009	0.000	0.000	0.000	0.000
130	E	172	GLN	0	0.004	-0.022	17.831	0.022	0.022	0.000	0.000	0.000	0.000
131	E	173	TYR	0	0.020	0.011	19.009	-0.021	-0.021	0.000	0.000	0.000	0.000
132	E	174	ALA	0	0.013	-0.009	21.115	0.009	0.009	0.000	0.000	0.000	0.000
133	E	175	PRO	0	-0.006	0.013	23.808	0.003	0.003	0.000	0.000	0.000	0.000
134	E	176	GLU	-1	-0.724	-0.858	26.005	-0.012	-0.012	0.000	0.000	0.000	0.000
135	E	177	ARG	1	0.872	0.926	28.968	0.013	0.013	0.000	0.000	0.000	0.000
136	E	178	PRO	0	0.005	-0.006	31.715	-0.004	-0.004	0.000	0.000	0.000	0.000
137	E	179	GLY	0	-0.031	-0.006	34.631	0.000	0.000	0.000	0.000	0.000	0.000
138	E	180	PRO	0	-0.022	-0.001	37.285	-0.004	-0.004	0.000	0.000	0.000	0.000
139	E	181	GLN	0	-0.048	-0.042	38.284	-0.001	-0.001	0.000	0.000	0.000	0.000
140	E	182	PRO	0	-0.003	0.014	36.446	0.001	0.001	0.000	0.000	0.000	0.000
141	E	183	THR	0	0.009	-0.007	39.369	0.000	0.000	0.000	0.000	0.000	0.000
142	E	184	ALA	0	-0.011	0.012	42.071	-0.003	-0.003	0.000	0.000	0.000	0.000
143	E	185	GLU	-1	-0.924	-0.947	43.044	-0.022	-0.022	0.000	0.000	0.000	0.000
144	E	186	THR	0	-0.030	-0.053	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	187	THR	0	-0.058	-0.037	49.400	-0.002	-0.002	0.000	0.000	0.000	0.000
146	E	188	ARG	1	0.901	0.941	51.870	0.018	0.018	0.000	0.000	0.000	0.000
147	E	189	GLN	0	0.027	0.030	54.474	0.001	0.001	0.000	0.000	0.000	0.000
148	E	190	PHE	0	0.050	0.025	57.310	0.000	0.000	0.000	0.000	0.000	0.000
149	E	191	LEU	0	-0.017	-0.011	57.230	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	192	MET	0	-0.024	-0.013	61.719	0.000	0.000	0.000	0.000	0.000	0.000
151	E	193	SER	0	-0.012	-0.033	63.548	0.000	0.000	0.000	0.000	0.000	0.000
152	E	194	ASP	-1	-0.782	-0.872	65.354	-0.017	-0.017	0.000	0.000	0.000	0.000
153	E	195	LYS	1	0.859	0.924	63.453	0.017	0.017	0.000	0.000	0.000	0.000
154	E	196	PRO	0	0.006	0.022	58.447	-0.001	-0.001	0.000	0.000	0.000	0.000
155	E	197	LEU	0	-0.008	-0.011	54.627	0.000	0.000	0.000	0.000	0.000	0.000
156	E	198	HIS	0	-0.002	-0.002	52.429	-0.001	-0.001	0.000	0.000	0.000	0.000
157	E	199	LEU	0	-0.030	-0.014	47.825	-0.001	-0.001	0.000	0.000	0.000	0.000
158	E	200	GLU	-1	-0.829	-0.886	48.227	-0.017	-0.017	0.000	0.000	0.000	0.000
159	E	201	ALA	0	-0.002	-0.007	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	202	SER	0	0.025	-0.002	41.373	0.003	0.003	0.000	0.000	0.000	0.000
161	E	203	LEU	0	-0.019	-0.006	35.472	-0.004	-0.004	0.000	0.000	0.000	0.000
162	E	204	ASP	-1	-0.772	-0.851	34.116	-0.032	-0.032	0.000	0.000	0.000	0.000
163	E	205	LYS	1	0.789	0.909	27.995	0.035	0.035	0.000	0.000	0.000	0.000
164	E	206	GLU	-1	-0.761	-0.896	32.377	-0.014	-0.014	0.000	0.000	0.000	0.000
165	E	207	ILE	0	-0.058	-0.016	26.877	-0.006	-0.006	0.000	0.000	0.000	0.000
166	E	208	TYR	0	-0.002	-0.026	28.118	0.003	0.003	0.000	0.000	0.000	0.000
167	E	209	TYR	0	-0.039	-0.046	22.709	-0.004	-0.004	0.000	0.000	0.000	0.000
168	E	210	HIS	0	0.010	-0.018	21.261	-0.008	-0.008	0.000	0.000	0.000	0.000
169	E	211	GLY	0	-0.023	-0.006	22.582	-0.005	-0.005	0.000	0.000	0.000	0.000
170	E	212	GLU	-1	-0.821	-0.907	24.509	-0.043	-0.043	0.000	0.000	0.000	0.000
171	E	213	PRO	0	-0.057	-0.036	26.766	-0.003	-0.003	0.000	0.000	0.000	0.000
172	E	214	ILE	0	-0.004	0.009	30.456	0.007	0.007	0.000	0.000	0.000	0.000
173	E	215	SER	0	0.016	-0.002	32.877	-0.003	-0.003	0.000	0.000	0.000	0.000
174	E	216	VAL	0	-0.024	-0.023	36.179	0.002	0.002	0.000	0.000	0.000	0.000
175	E	217	ASN	0	0.000	0.026	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
176	E	218	VAL	0	-0.012	-0.016	42.479	0.000	0.000	0.000	0.000	0.000	0.000
177	E	219	HIS	0	0.026	0.007	45.573	0.001	0.001	0.000	0.000	0.000	0.000
178	E	220	VAL	0	-0.009	-0.009	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
179	E	221	THR	0	0.037	0.015	52.222	0.001	0.001	0.000	0.000	0.000	0.000
180	E	222	ASN	0	-0.015	0.002	55.866	0.001	0.001	0.000	0.000	0.000	0.000
181	E	223	ASN	0	-0.033	-0.007	57.881	0.001	0.001	0.000	0.000	0.000	0.000
182	E	224	THR	0	-0.055	-0.035	59.915	0.000	0.000	0.000	0.000	0.000	0.000
183	E	225	ASN	0	0.020	-0.014	62.538	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	226	LYS	1	0.898	0.961	60.226	0.025	0.025	0.000	0.000	0.000	0.000
185	E	227	THR	0	0.040	0.019	57.530	0.001	0.001	0.000	0.000	0.000	0.000
186	E	228	VAL	0	0.008	0.012	51.704	-0.001	-0.001	0.000	0.000	0.000	0.000
187	E	229	LYS	1	0.849	0.911	54.120	0.036	0.036	0.000	0.000	0.000	0.000
188	E	230	LYS	1	0.815	0.903	47.535	0.054	0.054	0.000	0.000	0.000	0.000
189	E	231	ILE	0	0.001	0.011	45.252	0.001	0.001	0.000	0.000	0.000	0.000
190	E	232	LYS	1	0.792	0.884	43.711	0.060	0.060	0.000	0.000	0.000	0.000
191	E	233	ILE	0	0.033	0.024	38.976	0.003	0.003	0.000	0.000	0.000	0.000
192	E	234	SER	0	-0.024	-0.027	37.848	-0.005	-0.005	0.000	0.000	0.000	0.000
193	E	235	VAL	0	0.052	0.042	32.017	0.005	0.005	0.000	0.000	0.000	0.000
194	E	236	ARG	1	0.850	0.911	35.188	0.065	0.065	0.000	0.000	0.000	0.000
195	E	237	GLN	0	0.039	0.016	28.340	0.006	0.006	0.000	0.000	0.000	0.000
196	E	238	TYR	0	-0.084	-0.069	33.216	0.001	0.001	0.000	0.000	0.000	0.000
197	E	239	ALA	0	0.031	0.009	31.349	0.001	0.001	0.000	0.000	0.000	0.000
198	E	240	ASP	-1	-0.797	-0.878	33.031	-0.064	-0.064	0.000	0.000	0.000	0.000
199	E	241	ILE	0	-0.006	-0.003	31.586	-0.003	-0.003	0.000	0.000	0.000	0.000
200	E	242	CYS	0	-0.069	-0.040	33.002	0.009	0.009	0.000	0.000	0.000	0.000
201	E	243	LEU	0	0.007	0.001	30.548	0.007	0.007	0.000	0.000	0.000	0.000
202	E	244	PHE	0	-0.021	-0.005	34.173	-0.008	-0.008	0.000	0.000	0.000	0.000
203	E	245	ASN	0	-0.016	-0.023	35.786	0.008	0.008	0.000	0.000	0.000	0.000
204	E	246	THR	0	-0.008	0.007	36.799	-0.004	-0.004	0.000	0.000	0.000	0.000
205	E	247	ALA	0	0.033	0.022	37.010	0.001	0.001	0.000	0.000	0.000	0.000
206	E	248	GLN	0	0.015	0.018	36.524	-0.006	-0.006	0.000	0.000	0.000	0.000
207	E	249	TYR	0	0.026	0.018	34.096	0.001	0.001	0.000	0.000	0.000	0.000
208	E	250	LYS	1	0.863	0.910	35.988	0.073	0.073	0.000	0.000	0.000	0.000
209	E	251	CYS	0	-0.065	-0.014	33.617	-0.004	-0.004	0.000	0.000	0.000	0.000
210	E	252	PRO	0	-0.007	-0.012	34.804	0.002	0.002	0.000	0.000	0.000	0.000
211	E	253	VAL	0	0.015	0.016	30.458	-0.006	-0.006	0.000	0.000	0.000	0.000
212	E	254	ALA	0	0.039	0.023	31.588	-0.010	-0.010	0.000	0.000	0.000	0.000
213	E	255	MET	0	-0.066	-0.032	33.725	0.007	0.007	0.000	0.000	0.000	0.000
214	E	256	GLU	-1	-0.807	-0.908	37.327	-0.069	-0.069	0.000	0.000	0.000	0.000
215	E	257	GLU	-1	-0.833	-0.913	39.622	-0.063	-0.063	0.000	0.000	0.000	0.000
216	E	258	ALA	0	0.063	0.029	43.368	-0.002	-0.002	0.000	0.000	0.000	0.000
217	E	259	ASP	-1	-0.824	-0.897	45.855	-0.051	-0.051	0.000	0.000	0.000	0.000
218	E	260	ASP	-1	-0.763	-0.851	46.486	-0.045	-0.045	0.000	0.000	0.000	0.000
219	E	261	THR	0	-0.027	-0.021	49.940	0.001	0.001	0.000	0.000	0.000	0.000
220	E	262	VAL	0	-0.027	-0.007	52.397	0.001	0.001	0.000	0.000	0.000	0.000
221	E	263	ALA	0	0.044	0.016	55.073	0.000	0.000	0.000	0.000	0.000	0.000
222	E	264	PRO	0	0.004	0.009	58.846	0.001	0.001	0.000	0.000	0.000	0.000
223	E	265	SER	0	-0.054	-0.019	61.556	0.001	0.001	0.000	0.000	0.000	0.000
224	E	266	SER	0	-0.042	-0.016	57.989	0.001	0.001	0.000	0.000	0.000	0.000
225	E	267	THR	0	-0.013	-0.025	54.337	0.000	0.000	0.000	0.000	0.000	0.000
226	E	268	PHE	0	0.006	0.002	47.972	0.000	0.000	0.000	0.000	0.000	0.000
227	E	269	CYS	0	-0.023	-0.020	48.077	0.000	0.000	0.000	0.000	0.000	0.000
228	E	270	LYS	1	0.828	0.928	43.521	0.048	0.048	0.000	0.000	0.000	0.000
229	E	271	VAL	0	0.014	0.006	39.446	0.001	0.001	0.000	0.000	0.000	0.000
230	E	272	TYR	0	-0.041	-0.040	40.069	0.000	0.000	0.000	0.000	0.000	0.000
231	E	273	THR	0	-0.049	-0.039	34.013	0.003	0.003	0.000	0.000	0.000	0.000
232	E	274	LEU	0	-0.009	0.013	33.941	-0.006	-0.006	0.000	0.000	0.000	0.000
233	E	275	THR	0	0.045	0.037	27.345	0.006	0.006	0.000	0.000	0.000	0.000
234	E	276	PRO	0	-0.033	-0.009	28.098	-0.009	-0.009	0.000	0.000	0.000	0.000
235	E	277	PHE	0	0.076	0.023	22.608	-0.014	-0.014	0.000	0.000	0.000	0.000
236	E	278	LEU	0	-0.033	-0.013	22.562	0.009	0.009	0.000	0.000	0.000	0.000
237	E	279	ALA	0	0.025	0.009	24.885	-0.001	-0.001	0.000	0.000	0.000	0.000
238	E	280	ASN	0	-0.041	-0.011	26.388	0.002	0.002	0.000	0.000	0.000	0.000
239	E	281	ASN	0	-0.030	-0.022	28.832	0.018	0.018	0.000	0.000	0.000	0.000
240	E	282	ARG	1	0.820	0.922	25.698	0.205	0.205	0.000	0.000	0.000	0.000
241	E	283	DGL	-1	-0.714	-0.869	32.215	-0.108	-0.108	0.000	0.000	0.000	0.000
242	E	284	LYS	1	0.862	0.931	35.860	0.103	0.103	0.000	0.000	0.000	0.000
243	E	285	ARG	1	0.838	0.911	33.677	0.131	0.131	0.000	0.000	0.000	0.000
244	E	286	GLY	0	0.010	0.006	32.218	-0.011	-0.011	0.000	0.000	0.000	0.000
245	E	287	LEU	0	-0.025	-0.010	28.792	0.009	0.009	0.000	0.000	0.000	0.000
246	E	288	ALA	0	0.003	0.000	27.432	-0.012	-0.012	0.000	0.000	0.000	0.000
247	E	289	LEU	0	-0.028	-0.008	23.058	0.003	0.003	0.000	0.000	0.000	0.000
248	E	290	ASP	-1	-0.742	-0.880	18.464	-0.299	-0.299	0.000	0.000	0.000	0.000
249	E	291	GLY	0	0.059	0.024	18.863	-0.023	-0.023	0.000	0.000	0.000	0.000
250	E	292	LYS	1	0.807	0.880	19.232	0.423	0.423	0.000	0.000	0.000	0.000
251	E	293	LEU	0	-0.010	-0.011	20.582	-0.031	-0.031	0.000	0.000	0.000	0.000
252	E	294	LYS	1	0.951	0.979	19.009	0.433	0.433	0.000	0.000	0.000	0.000
253	E	295	HIS	0	-0.035	0.015	15.443	-0.018	-0.018	0.000	0.000	0.000	0.000
254	E	296	GLU	-1	-0.860	-0.929	17.417	-0.440	-0.440	0.000	0.000	0.000	0.000
255	E	297	ASP	-1	-0.811	-0.911	12.612	-0.844	-0.844	0.000	0.000	0.000	0.000
256	E	298	THR	0	-0.085	-0.032	16.025	0.035	0.035	0.000	0.000	0.000	0.000
257	E	299	ASN	0	-0.033	-0.012	18.755	-0.009	-0.009	0.000	0.000	0.000	0.000
258	E	300	LEU	0	0.010	-0.007	21.379	0.004	0.004	0.000	0.000	0.000	0.000
259	E	301	ALA	0	-0.018	0.001	23.398	-0.003	-0.003	0.000	0.000	0.000	0.000
260	E	302	SER	0	0.058	0.035	21.414	0.015	0.015	0.000	0.000	0.000	0.000
261	E	303	SER	0	-0.013	-0.013	23.979	0.002	0.002	0.000	0.000	0.000	0.000
262	E	304	THR	0	-0.067	-0.029	26.650	0.002	0.002	0.000	0.000	0.000	0.000
263	E	305	LEU	0	0.016	0.024	26.026	0.006	0.006	0.000	0.000	0.000	0.000
264	E	306	LEU	0	-0.030	-0.017	28.265	-0.003	-0.003	0.000	0.000	0.000	0.000
265	E	307	ARG	1	0.820	0.869	26.253	-0.022	-0.022	0.000	0.000	0.000	0.000
266	E	308	GLU	-1	-0.879	-0.946	33.040	0.002	0.002	0.000	0.000	0.000	0.000
267	E	309	GLY	0	-0.013	-0.006	35.965	0.003	0.003	0.000	0.000	0.000	0.000
268	E	310	ALA	0	-0.042	-0.008	32.183	0.000	0.000	0.000	0.000	0.000	0.000
269	E	311	ASN	0	-0.018	-0.026	34.081	-0.008	-0.008	0.000	0.000	0.000	0.000
270	E	312	ARG	1	0.933	0.923	32.841	0.048	0.048	0.000	0.000	0.000	0.000
271	E	313	GLU	-1	-0.870	-0.909	32.562	-0.042	-0.042	0.000	0.000	0.000	0.000
272	E	314	ILE	0	-0.075	-0.052	30.082	-0.008	-0.008	0.000	0.000	0.000	0.000
273	E	315	LEU	0	0.017	-0.002	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
274	E	316	GLY	0	-0.009	0.011	28.132	-0.011	-0.011	0.000	0.000	0.000	0.000
275	E	317	ILE	0	-0.058	-0.044	27.391	-0.002	-0.002	0.000	0.000	0.000	0.000
276	E	318	ILE	0	0.013	0.004	28.760	0.000	0.000	0.000	0.000	0.000	0.000
277	E	319	VAL	0	-0.026	-0.013	27.523	0.000	0.000	0.000	0.000	0.000	0.000
278	E	320	SER	0	-0.017	0.001	30.120	0.008	0.008	0.000	0.000	0.000	0.000
279	E	321	TYR	0	0.018	-0.028	26.841	-0.011	-0.011	0.000	0.000	0.000	0.000
280	E	322	LYS	1	0.889	0.947	33.099	0.061	0.061	0.000	0.000	0.000	0.000
281	E	323	VAL	0	0.048	0.026	35.486	-0.008	-0.008	0.000	0.000	0.000	0.000
282	E	324	LYS	1	0.795	0.907	37.939	0.058	0.058	0.000	0.000	0.000	0.000
283	E	325	VAL	0	0.077	0.042	41.250	-0.003	-0.003	0.000	0.000	0.000	0.000
284	E	326	LYS	1	0.792	0.867	43.861	0.055	0.055	0.000	0.000	0.000	0.000
285	E	327	LEU	0	0.060	0.038	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
286	E	328	VAL	0	0.006	-0.012	49.341	0.001	0.001	0.000	0.000	0.000	0.000
287	E	329	VAL	0	-0.007	0.001	51.866	0.001	0.001	0.000	0.000	0.000	0.000
288	E	330	SER	0	-0.016	-0.035	55.426	0.000	0.000	0.000	0.000	0.000	0.000
289	E	331	ARG	1	0.839	0.894	58.232	0.032	0.032	0.000	0.000	0.000	0.000
290	E	332	GLY	0	0.014	0.023	61.386	0.002	0.002	0.000	0.000	0.000	0.000
291	E	333	GLY	0	0.017	0.003	63.556	0.000	0.000	0.000	0.000	0.000	0.000
292	E	334	LEU	0	0.001	0.000	66.043	-0.001	-0.001	0.000	0.000	0.000	0.000
293	E	335	LEU	0	0.019	-0.001	61.859	0.000	0.000	0.000	0.000	0.000	0.000
294	E	336	GLY	0	0.020	0.013	61.736	-0.001	-0.001	0.000	0.000	0.000	0.000
295	E	337	ASP	-1	-0.768	-0.864	57.326	-0.036	-0.036	0.000	0.000	0.000	0.000
296	E	338	LEU	0	-0.012	0.006	56.659	-0.002	-0.002	0.000	0.000	0.000	0.000
297	E	339	ALA	0	-0.022	0.014	58.029	-0.001	-0.001	0.000	0.000	0.000	0.000
298	E	340	SER	0	-0.024	-0.018	55.214	0.001	0.001	0.000	0.000	0.000	0.000
299	E	341	SER	0	-0.004	-0.013	55.197	0.001	0.001	0.000	0.000	0.000	0.000
300	E	342	ASP	-1	-0.859	-0.898	49.856	-0.047	-0.047	0.000	0.000	0.000	0.000
301	E	343	VAL	0	0.015	0.012	51.501	0.001	0.001	0.000	0.000	0.000	0.000
302	E	344	ALA	0	-0.032	-0.029	46.544	-0.002	-0.002	0.000	0.000	0.000	0.000
303	E	345	VAL	0	0.060	0.052	44.824	0.001	0.001	0.000	0.000	0.000	0.000
304	E	346	GLU	-1	-0.813	-0.893	40.834	-0.061	-0.061	0.000	0.000	0.000	0.000
305	E	347	LEU	0	0.062	0.047	39.095	0.003	0.003	0.000	0.000	0.000	0.000
306	E	348	PRO	0	0.008	-0.005	36.630	-0.007	-0.007	0.000	0.000	0.000	0.000
307	E	349	PHE	0	0.013	0.004	29.843	0.001	0.001	0.000	0.000	0.000	0.000
308	E	350	THR	0	-0.038	-0.025	27.867	-0.003	-0.003	0.000	0.000	0.000	0.000
309	E	351	LEU	0	-0.025	0.000	25.391	0.002	0.002	0.000	0.000	0.000	0.000
310	E	352	MET	0	-0.029	-0.013	23.159	0.000	0.000	0.000	0.000	0.000	0.000
311	E	353	HIS	0	0.016	-0.009	15.551	0.013	0.013	0.000	0.000	0.000	0.000
312	E	354	PRO	0	-0.005	-0.012	17.651	0.030	0.030	0.000	0.000	0.000	0.000
313	E	355	LYS	1	0.865	0.929	18.258	-0.006	-0.006	0.000	0.000	0.000	0.000
314	E	356	PRO	0	-0.040	0.009	13.022	0.059	0.059	0.000	0.000	0.000	0.000
315	E	388	PHE	0	-0.048	-0.057	2.465	-1.143	0.596	1.168	-0.753	-2.154	-0.001
316	E	389	GLU	-1	-0.846	-0.902	1.826	-19.298	-20.913	10.823	-5.170	-4.038	-0.055
317	E	390	ASP	-1	-0.824	-0.911	5.054	-1.772	-1.693	-0.001	-0.008	-0.070	0.000
318	E	391	PHE	0	0.031	-0.025	7.119	-0.512	-0.512	0.000	0.000	0.000	0.000
319	E	392	ALA	0	-0.075	-0.028	9.252	0.250	0.250	0.000	0.000	0.000	0.000
320	E	393	ARG	1	0.819	0.909	11.214	0.819	0.819	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:8:VAL)