FMO DATABASE

FMODB ID: 7MGJK

Calculation Name: 2NN6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Y3B2

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	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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2722612.166528
FMO2-HF: Nuclear repulsion	2632855.301509
FMO2-HF: Total energy	-89756.865019
FMO2-MP2: Total energy	-90018.131576

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(B:6:LEU)

Summations of interaction energy for fragment #1(B:6:LEU)

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.
-8.633	-1.638	0.976	-3.115	-4.854	-0.02

Interaction energy analysis for fragmet #1(B:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.016

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	B	8	ASP	-1	-0.829	-0.915	3.559	-0.289	1.845	-0.013	-0.945	-1.175	-0.001
4	B	9	GLN	0	0.050	0.043	6.090	-0.136	-0.136	0.000	0.000	0.000	0.000
5	B	10	GLY	0	-0.008	0.011	9.160	0.028	0.028	0.000	0.000	0.000	0.000
6	B	11	TYR	0	-0.124	-0.073	8.827	0.091	0.091	0.000	0.000	0.000	0.000
7	B	12	ARG	1	0.874	0.948	6.314	0.616	0.616	0.000	0.000	0.000	0.000
8	B	13	VAL	0	0.076	0.021	2.613	-1.306	-0.081	0.756	-0.352	-1.628	-0.003
9	B	14	ASP	-1	-0.851	-0.909	5.077	-0.757	-0.594	-0.001	-0.014	-0.148	0.000
10	B	15	GLY	0	-0.022	0.010	8.417	0.212	0.212	0.000	0.000	0.000	0.000
11	B	16	ARG	1	0.724	0.843	9.697	0.872	0.872	0.000	0.000	0.000	0.000
12	B	17	ARG	1	0.824	0.888	10.657	0.263	0.263	0.000	0.000	0.000	0.000
13	B	18	ALA	0	0.017	-0.002	9.793	0.003	0.003	0.000	0.000	0.000	0.000
14	B	19	GLY	0	0.057	0.023	11.348	0.046	0.046	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.947	-0.927	14.584	-0.409	-0.409	0.000	0.000	0.000	0.000
16	B	21	LEU	0	0.081	0.013	14.850	-0.059	-0.059	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.740	0.901	14.194	0.352	0.352	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.927	0.944	16.668	0.339	0.339	0.000	0.000	0.000	0.000
19	B	24	ILE	0	0.040	0.065	20.077	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.032	-0.008	22.464	0.023	0.023	0.000	0.000	0.000	0.000
21	B	26	ALA	0	0.037	-0.009	25.874	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	27	ARG	1	0.858	0.939	28.416	0.111	0.111	0.000	0.000	0.000	0.000
23	B	28	MET	0	0.034	0.023	31.759	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	29	GLY	0	0.059	-0.016	33.929	0.002	0.002	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.104	-0.041	33.582	0.002	0.002	0.000	0.000	0.000	0.000
26	B	31	PHE	0	-0.009	-0.022	34.605	0.003	0.003	0.000	0.000	0.000	0.000
27	B	32	ALA	0	0.074	0.039	39.335	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	33	GLN	0	-0.098	-0.049	42.115	0.002	0.002	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.031	-0.026	40.157	0.001	0.001	0.000	0.000	0.000	0.000
30	B	35	ASP	-1	-0.898	-0.972	40.968	-0.054	-0.054	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.110	0.026	38.337	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.088	-0.029	35.779	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	38	ALA	0	-0.008	0.020	31.315	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	39	TYR	0	-0.075	-0.055	25.865	0.004	0.004	0.000	0.000	0.000	0.000
35	B	40	ILE	0	-0.029	0.000	24.401	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.814	-0.927	21.957	-0.174	-0.174	0.000	0.000	0.000	0.000
37	B	42	GLN	0	0.052	-0.013	18.263	0.000	0.000	0.000	0.000	0.000	0.000
38	B	43	GLY	0	0.005	0.007	17.296	-0.031	-0.031	0.000	0.000	0.000	0.000
39	B	44	ASN	0	-0.051	-0.048	16.559	0.036	0.036	0.000	0.000	0.000	0.000
40	B	45	THR	0	0.047	0.037	17.581	0.006	0.006	0.000	0.000	0.000	0.000
41	B	46	LYS	1	0.779	0.962	19.655	0.195	0.195	0.000	0.000	0.000	0.000
42	B	47	ALA	0	0.068	0.018	23.455	0.007	0.007	0.000	0.000	0.000	0.000
43	B	48	LEU	0	-0.079	-0.033	26.132	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	49	ALA	0	0.020	0.028	29.791	0.004	0.004	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.036	-0.025	31.540	0.000	0.000	0.000	0.000	0.000	0.000
46	B	51	VAL	0	-0.040	0.043	35.324	0.001	0.001	0.000	0.000	0.000	0.000
47	B	52	TYR	0	-0.045	-0.011	37.813	0.001	0.001	0.000	0.000	0.000	0.000
48	B	53	GLY	0	0.116	0.052	41.602	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	PRO	0	-0.031	-0.028	43.841	0.001	0.001	0.000	0.000	0.000	0.000
50	B	55	HIS	0	-0.064	-0.020	43.623	0.005	0.005	0.000	0.000	0.000	0.000
51	B	56	GLU	-1	-0.940	-0.987	47.589	-0.033	-0.033	0.000	0.000	0.000	0.000
52	B	57	ILE	0	-0.024	-0.010	48.035	0.000	0.000	0.000	0.000	0.000	0.000
53	B	58	ARG	1	0.995	1.005	47.086	0.037	0.037	0.000	0.000	0.000	0.000
54	B	59	GLY	0	-0.030	-0.028	47.951	0.001	0.001	0.000	0.000	0.000	0.000
55	B	60	SER	0	-0.039	-0.010	47.833	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	61	ARG	1	0.990	0.988	49.698	0.030	0.030	0.000	0.000	0.000	0.000
57	B	62	ALA	0	-0.003	0.001	50.504	0.000	0.000	0.000	0.000	0.000	0.000
58	B	63	ARG	1	0.959	0.982	43.062	0.038	0.038	0.000	0.000	0.000	0.000
59	B	64	ALA	0	0.027	-0.003	48.424	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	65	LEU	0	0.032	0.022	44.036	0.001	0.001	0.000	0.000	0.000	0.000
61	B	66	PRO	0	0.001	0.005	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	67	ASP	-1	-0.909	-0.945	47.461	-0.041	-0.041	0.000	0.000	0.000	0.000
63	B	68	ARG	1	0.946	0.976	40.685	0.050	0.050	0.000	0.000	0.000	0.000
64	B	69	ALA	0	-0.055	-0.009	43.664	0.001	0.001	0.000	0.000	0.000	0.000
65	B	70	LEU	0	-0.071	-0.032	42.113	0.001	0.001	0.000	0.000	0.000	0.000
66	B	71	VAL	0	0.018	-0.004	36.795	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	72	ASN	0	-0.063	-0.021	37.704	0.000	0.000	0.000	0.000	0.000	0.000
68	B	73	CYS	0	0.036	0.012	32.744	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	74	GLN	0	-0.023	-0.022	33.275	0.001	0.001	0.000	0.000	0.000	0.000
70	B	75	TYR	-1	-0.850	-0.930	23.764	-0.116	-0.116	0.000	0.000	0.000	0.000
71	B	76	SER	-1	-0.569	-0.627	28.870	-0.071	-0.071	0.000	0.000	0.000	0.000
72	B	77	SER	-1	-0.782	-0.954	24.105	-0.115	-0.115	0.000	0.000	0.000	0.000
73	B	78	ALA	0	0.048	-0.012	26.008	0.010	0.010	0.000	0.000	0.000	0.000
74	B	79	THR	0	-0.093	-0.100	25.070	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	80	PHE	0	0.042	-0.001	24.345	0.006	0.006	0.000	0.000	0.000	0.000
76	B	81	SER	0	-0.037	0.007	22.613	-0.012	-0.012	0.000	0.000	0.000	0.000
77	B	82	THR	0	-0.030	0.006	19.531	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	83	GLY	0	0.063	0.042	18.006	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	84	GLU	-1	-0.960	-0.983	18.785	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	85	ARG	1	0.994	0.964	21.888	0.044	0.044	0.000	0.000	0.000	0.000
81	B	86	LYS	1	0.867	0.948	22.679	0.044	0.044	0.000	0.000	0.000	0.000
82	B	87	ARG	1	0.900	0.944	26.545	0.022	0.022	0.000	0.000	0.000	0.000
83	B	88	ARG	0	0.066	0.067	23.931	0.006	0.006	0.000	0.000	0.000	0.000
84	B	89	PRO	0	0.035	0.037	29.766	0.000	0.000	0.000	0.000	0.000	0.000
85	B	90	HIS	0	-0.008	-0.001	31.563	0.003	0.003	0.000	0.000	0.000	0.000
86	B	91	GLY	0	-0.086	-0.043	28.051	0.003	0.003	0.000	0.000	0.000	0.000
87	B	92	ASP	-1	-0.794	-0.900	27.821	-0.051	-0.051	0.000	0.000	0.000	0.000
88	B	93	ARG	1	0.962	0.948	27.710	0.026	0.026	0.000	0.000	0.000	0.000
89	B	94	LYS	1	1.029	1.022	20.269	0.075	0.075	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.070	0.034	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	96	CYS	0	-0.025	0.047	27.510	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.918	-0.979	25.287	-0.073	-0.073	0.000	0.000	0.000	0.000
93	B	98	MET	0	0.015	-0.012	22.186	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	99	GLY	0	0.028	-0.026	26.733	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	100	LEU	0	-0.066	-0.058	30.003	0.000	0.000	0.000	0.000	0.000	0.000
96	B	101	GLN	0	0.064	0.041	23.707	0.002	0.002	0.000	0.000	0.000	0.000
97	B	102	LEU	0	0.000	0.035	27.286	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	103	ARG	1	0.924	1.036	29.772	0.059	0.059	0.000	0.000	0.000	0.000
99	B	104	GLN	0	0.043	0.021	30.357	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	105	THR	0	-0.103	-0.116	28.176	0.002	0.002	0.000	0.000	0.000	0.000
101	B	106	PHE	0	0.032	-0.001	29.815	0.000	0.000	0.000	0.000	0.000	0.000
102	B	107	GLU	-1	-0.969	-0.979	33.955	-0.055	-0.055	0.000	0.000	0.000	0.000
103	B	108	ALA	0	-0.106	-0.026	33.829	0.004	0.004	0.000	0.000	0.000	0.000
104	B	109	ALA	0	-0.111	-0.060	34.041	0.004	0.004	0.000	0.000	0.000	0.000
105	B	110	ILE	0	0.099	0.027	35.544	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	111	LEU	0	-0.004	0.022	38.201	0.002	0.002	0.000	0.000	0.000	0.000
107	B	112	THR	0	0.034	0.019	40.800	0.002	0.002	0.000	0.000	0.000	0.000
108	B	113	GLN	0	0.015	0.005	43.300	0.001	0.001	0.000	0.000	0.000	0.000
109	B	114	LEU	0	-0.027	-0.015	45.879	0.002	0.002	0.000	0.000	0.000	0.000
110	B	115	HIS	0	0.038	0.001	44.825	0.000	0.000	0.000	0.000	0.000	0.000
111	B	116	PRO	0	0.113	0.084	47.642	0.000	0.000	0.000	0.000	0.000	0.000
112	B	117	ARG	1	0.897	0.937	48.904	0.033	0.033	0.000	0.000	0.000	0.000
113	B	118	SER	0	-0.114	-0.042	46.449	0.000	0.000	0.000	0.000	0.000	0.000
114	B	119	GLN	0	-0.062	-0.060	42.133	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	120	ILE	0	-0.005	0.040	39.281	0.000	0.000	0.000	0.000	0.000	0.000
116	B	121	ASP	-1	-0.818	-0.923	38.893	-0.055	-0.055	0.000	0.000	0.000	0.000
117	B	122	ILE	0	0.032	-0.036	33.284	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	123	TYR	0	-0.150	-0.039	33.657	0.000	0.000	0.000	0.000	0.000	0.000
119	B	124	VAL	0	-0.050	-0.025	27.766	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	125	GLN	0	-0.316	-0.198	27.097	0.008	0.008	0.000	0.000	0.000	0.000
121	B	126	VAL	0	0.017	0.015	22.391	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	127	LEU	0	-0.104	-0.043	25.361	0.008	0.008	0.000	0.000	0.000	0.000
123	B	128	GLN	0	0.004	-0.056	20.622	-0.009	-0.009	0.000	0.000	0.000	0.000
124	B	129	ALA	0	0.023	0.019	19.114	-0.014	-0.014	0.000	0.000	0.000	0.000
125	B	130	ASP	-1	-0.876	-0.963	13.793	-0.391	-0.391	0.000	0.000	0.000	0.000
126	B	131	GLY	0	0.115	0.066	13.708	-0.045	-0.045	0.000	0.000	0.000	0.000
127	B	132	GLY	0	-0.038	-0.030	14.724	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	133	THR	0	0.013	-0.002	16.859	0.009	0.009	0.000	0.000	0.000	0.000
129	B	134	TYR	0	0.121	0.042	19.579	0.007	0.007	0.000	0.000	0.000	0.000
130	B	135	ALA	0	0.032	-0.009	19.586	0.009	0.009	0.000	0.000	0.000	0.000
131	B	136	ALA	0	0.018	0.031	21.051	0.005	0.005	0.000	0.000	0.000	0.000
132	B	137	CYS	0	0.018	-0.023	22.561	0.010	0.010	0.000	0.000	0.000	0.000
133	B	138	VAL	0	0.051	0.071	23.947	0.010	0.010	0.000	0.000	0.000	0.000
134	B	139	ASN	0	0.052	0.056	23.213	0.011	0.011	0.000	0.000	0.000	0.000
135	B	140	ALA	0	-0.002	0.001	26.019	0.009	0.009	0.000	0.000	0.000	0.000
136	B	141	ALA	0	0.006	0.000	27.920	0.008	0.008	0.000	0.000	0.000	0.000
137	B	142	THR	0	-0.063	-0.079	29.249	0.005	0.005	0.000	0.000	0.000	0.000
138	B	143	LEU	0	-0.102	-0.109	28.142	0.005	0.005	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.023	0.003	32.167	0.005	0.005	0.000	0.000	0.000	0.000
140	B	145	VAL	0	0.006	-0.006	34.124	0.006	0.006	0.000	0.000	0.000	0.000
141	B	146	LEU	0	-0.065	0.014	32.149	0.002	0.002	0.000	0.000	0.000	0.000
142	B	147	ASP	-1	-0.819	-0.883	36.460	-0.071	-0.071	0.000	0.000	0.000	0.000
143	B	148	ALA	0	0.020	0.057	38.228	0.003	0.003	0.000	0.000	0.000	0.000
144	B	149	GLY	0	-0.030	-0.030	40.082	0.003	0.003	0.000	0.000	0.000	0.000
145	B	150	ILE	0	-0.095	-0.048	39.338	0.002	0.002	0.000	0.000	0.000	0.000
146	B	151	PRO	0	-0.066	-0.009	40.132	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	152	MET	0	0.027	-0.025	34.340	0.000	0.000	0.000	0.000	0.000	0.000
148	B	153	ARG	1	0.892	0.947	36.914	0.063	0.063	0.000	0.000	0.000	0.000
149	B	154	ASP	-1	-0.769	-0.909	32.158	-0.099	-0.099	0.000	0.000	0.000	0.000
150	B	155	PHE	0	-0.095	-0.023	30.334	0.000	0.000	0.000	0.000	0.000	0.000
151	B	156	VAL	0	0.008	0.002	27.746	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	157	CYS	0	-0.006	-0.008	24.931	0.001	0.001	0.000	0.000	0.000	0.000
153	B	158	ALA	0	0.010	0.029	22.259	0.002	0.002	0.000	0.000	0.000	0.000
154	B	159	CYS	0	-0.116	0.044	18.241	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	160	SER	0	0.048	0.024	14.504	0.023	0.023	0.000	0.000	0.000	0.000
156	B	161	ALA	0	-0.006	-0.014	13.620	-0.021	-0.021	0.000	0.000	0.000	0.000
157	B	162	GLY	0	0.019	0.004	9.904	0.043	0.043	0.000	0.000	0.000	0.000
158	B	163	PHE	0	-0.034	-0.011	9.818	-0.074	-0.074	0.000	0.000	0.000	0.000
159	B	164	VAL	0	0.012	-0.005	3.446	-0.145	0.149	0.016	-0.047	-0.263	0.000
160	B	165	ASP	-1	-0.852	-0.882	3.117	-6.982	-3.803	0.218	-1.757	-1.640	-0.016
161	B	166	GLY	0	-0.047	-0.036	5.703	0.184	0.184	0.000	0.000	0.000	0.000
162	B	167	THR	0	-0.089	-0.084	7.830	0.063	0.063	0.000	0.000	0.000	0.000
163	B	168	ALA	0	0.009	0.011	9.267	-0.052	-0.052	0.000	0.000	0.000	0.000
164	B	169	LEU	0	-0.020	-0.013	5.788	-0.008	-0.008	0.000	0.000	0.000	0.000
165	B	170	ALA	0	0.026	0.014	10.484	0.071	0.071	0.000	0.000	0.000	0.000
166	B	171	ASP	-1	-0.919	-0.977	12.942	-0.442	-0.442	0.000	0.000	0.000	0.000
167	B	172	LEU	0	-0.026	-0.010	9.574	-0.062	-0.062	0.000	0.000	0.000	0.000
168	B	173	SER	0	-0.033	-0.056	9.898	0.068	0.068	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.078	0.037	11.205	0.065	0.065	0.000	0.000	0.000	0.000
170	B	175	VAL	0	-0.022	-0.015	5.767	0.064	0.064	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.814	-0.884	5.573	-0.664	-0.664	0.000	0.000	0.000	0.000
172	B	177	GLU	-1	-0.807	-0.857	6.554	-0.140	-0.140	0.000	0.000	0.000	0.000
173	B	178	ALA	0	-0.071	-0.042	7.602	0.064	0.064	0.000	0.000	0.000	0.000
174	B	179	ALA	0	-0.055	-0.021	5.341	0.099	0.099	0.000	0.000	0.000	0.000
175	B	180	GLY	0	-0.075	-0.033	6.330	0.048	0.048	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.049	0.023	8.294	0.010	0.010	0.000	0.000	0.000	0.000
177	B	182	PRO	0	-0.045	-0.051	7.922	0.010	0.010	0.000	0.000	0.000	0.000
178	B	183	GLN	0	0.038	0.004	10.629	-0.067	-0.067	0.000	0.000	0.000	0.000
179	B	184	LEU	0	0.040	0.014	13.220	0.036	0.036	0.000	0.000	0.000	0.000
180	B	185	ALA	0	0.009	0.001	16.356	-0.032	-0.032	0.000	0.000	0.000	0.000
181	B	186	LEU	0	0.024	0.014	19.036	0.016	0.016	0.000	0.000	0.000	0.000
182	B	187	ALA	0	-0.039	0.000	22.495	-0.011	-0.011	0.000	0.000	0.000	0.000
183	B	188	LEU	0	-0.028	-0.026	25.079	0.005	0.005	0.000	0.000	0.000	0.000
184	B	189	LEU	0	0.037	0.018	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	190	PRO	0	-0.014	-0.016	28.421	0.004	0.004	0.000	0.000	0.000	0.000
186	B	191	ALA	0	-0.010	0.009	30.314	0.004	0.004	0.000	0.000	0.000	0.000
187	B	192	SER	0	-0.068	-0.034	33.189	0.002	0.002	0.000	0.000	0.000	0.000
188	B	193	GLY	0	-0.044	-0.023	29.586	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	194	GLN	0	-0.019	-0.009	29.200	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	195	ILE	0	0.024	-0.004	25.194	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	196	ALA	0	-0.037	-0.013	28.176	0.005	0.005	0.000	0.000	0.000	0.000
192	B	197	LEU	0	0.015	0.027	24.559	0.006	0.006	0.000	0.000	0.000	0.000
193	B	198	LEU	0	-0.053	-0.059	21.909	-0.008	-0.008	0.000	0.000	0.000	0.000
194	B	199	GLU	-1	-0.901	-0.941	21.839	-0.087	-0.087	0.000	0.000	0.000	0.000
195	B	200	MET	0	-0.059	0.007	16.682	-0.019	-0.019	0.000	0.000	0.000	0.000
196	B	201	ASP	-1	-0.881	-0.943	16.909	-0.102	-0.102	0.000	0.000	0.000	0.000
197	B	202	ALA	0	-0.030	0.003	13.217	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	203	ARG	1	0.908	0.953	13.046	0.014	0.014	0.000	0.000	0.000	0.000
199	B	204	LEU	0	-0.064	-0.015	13.291	0.007	0.007	0.000	0.000	0.000	0.000
200	B	205	HIS	0	-0.006	-0.006	15.157	0.026	0.026	0.000	0.000	0.000	0.000
201	B	206	GLU	-1	-0.934	-0.976	17.769	-0.086	-0.086	0.000	0.000	0.000	0.000
202	B	207	ASP	-1	-0.875	-0.930	18.647	-0.098	-0.098	0.000	0.000	0.000	0.000
203	B	208	HIS	0	-0.052	-0.028	13.866	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	209	LEU	0	0.095	0.026	16.547	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	210	GLU	-1	-0.784	-0.889	18.939	-0.140	-0.140	0.000	0.000	0.000	0.000
206	B	211	ARG	1	0.939	0.960	15.113	0.174	0.174	0.000	0.000	0.000	0.000
207	B	212	VAL	0	-0.036	0.000	13.441	-0.023	-0.023	0.000	0.000	0.000	0.000
208	B	213	LEU	0	-0.039	-0.042	15.848	-0.006	-0.006	0.000	0.000	0.000	0.000
209	B	214	GLU	-1	-0.859	-0.934	19.335	-0.165	-0.165	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.141	-0.051	15.027	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	216	ALA	0	0.031	0.000	17.066	0.003	0.003	0.000	0.000	0.000	0.000
212	B	217	ALA	0	0.043	0.039	18.274	0.009	0.009	0.000	0.000	0.000	0.000
213	B	218	GLN	0	0.062	-0.019	20.137	0.020	0.020	0.000	0.000	0.000	0.000
214	B	219	ALA	0	-0.009	-0.011	17.780	0.006	0.006	0.000	0.000	0.000	0.000
215	B	220	ALA	0	0.057	-0.035	19.821	0.004	0.004	0.000	0.000	0.000	0.000
216	B	221	ARG	1	0.931	0.982	22.697	0.151	0.151	0.000	0.000	0.000	0.000
217	B	222	ASP	-1	-0.893	-0.934	20.978	-0.210	-0.210	0.000	0.000	0.000	0.000
218	B	223	VAL	0	0.047	0.015	21.128	0.012	0.012	0.000	0.000	0.000	0.000
219	B	224	HIS	1	0.914	0.960	23.687	0.140	0.140	0.000	0.000	0.000	0.000
220	B	225	THR	0	-0.100	-0.063	26.307	0.010	0.010	0.000	0.000	0.000	0.000
221	B	226	LEU	0	-0.019	-0.001	23.377	0.009	0.009	0.000	0.000	0.000	0.000
222	B	227	LEU	0	0.060	-0.004	25.330	0.009	0.009	0.000	0.000	0.000	0.000
223	B	228	ASP	-1	-0.947	-0.954	28.962	-0.096	-0.096	0.000	0.000	0.000	0.000
224	B	229	ARG	1	0.959	0.970	30.390	0.133	0.133	0.000	0.000	0.000	0.000
225	B	230	VAL	0	-0.052	-0.017	28.315	0.007	0.007	0.000	0.000	0.000	0.000
226	B	231	VAL	0	0.020	0.015	31.600	0.006	0.006	0.000	0.000	0.000	0.000
227	B	232	ARG	1	0.875	0.933	34.377	0.097	0.097	0.000	0.000	0.000	0.000
228	B	233	GLN	0	-0.048	-0.024	33.636	0.008	0.008	0.000	0.000	0.000	0.000
229	B	234	HIS	1	0.975	0.993	35.968	0.086	0.086	0.000	0.000	0.000	0.000
230	B	235	VAL	0	0.001	0.007	37.820	0.004	0.004	0.000	0.000	0.000	0.000
231	B	236	ARG	1	0.946	0.960	40.257	0.077	0.077	0.000	0.000	0.000	0.000
232	B	237	GLU	-1	-0.966	-0.978	39.170	-0.069	-0.069	0.000	0.000	0.000	0.000
233	B	238	ALA	0	0.089	0.053	41.712	0.003	0.003	0.000	0.000	0.000	0.000
234	B	239	SER	0	-0.100	-0.048	43.385	0.003	0.003	0.000	0.000	0.000	0.000
235	B	240	ILE	0	-0.089	-0.024	44.845	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:6:LEU)