FMO DATABASE

FMODB ID: 8NJVY

Calculation Name: 1VI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VI7

Chain ID: A

ChEMBL ID:

UniProt ID: P27862

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1957978.494793
FMO2-HF: Nuclear repulsion	1880647.246034
FMO2-HF: Total energy	-77331.248759
FMO2-MP2: Total energy	-77556.518293

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-1.553	-5.064	16.441	-2.783	-10.146	-0.018

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.023

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	5	GLU	-1	-0.900	-0.944	3.811	-0.504	1.196	-0.016	-0.833	-0.851	0.001
4	A	6	SER	0	-0.024	-0.006	6.381	0.415	0.415	0.000	0.000	0.000	0.000
5	A	7	TRP	0	0.027	0.008	3.309	-1.297	-0.287	0.160	-0.321	-0.848	-0.002
6	A	8	LEU	0	-0.009	-0.005	8.244	0.057	0.057	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.013	0.020	9.239	0.029	0.029	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.005	-0.015	11.802	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	11	ALA	0	0.020	0.017	15.276	0.021	0.021	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.037	-0.023	17.812	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.013	0.009	19.745	0.000	0.000	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.003	0.004	21.023	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.011	0.008	23.229	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.034	0.019	25.769	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.007	-0.007	28.221	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.937	-0.968	30.870	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.904	-0.969	33.106	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.021	0.025	32.508	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.910	0.935	36.812	0.009	0.009	0.000	0.000	0.000	0.000
20	A	22	LYS	1	1.005	1.012	40.211	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.022	0.009	36.602	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.833	0.903	34.279	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.033	0.006	30.013	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.008	0.003	28.594	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	THR	0	0.015	0.025	23.103	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.020	-0.004	23.676	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.024	0.000	18.540	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.013	-0.014	17.861	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.017	0.005	11.570	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.020	-0.025	12.745	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.908	-0.915	8.807	0.662	0.662	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.091	0.035	9.592	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.013	-0.025	10.557	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.956	-0.975	13.158	0.168	0.168	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.075	0.054	13.761	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.017	0.000	14.246	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.858	0.921	16.065	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.047	0.020	18.476	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	41	PHE	0	-0.016	-0.008	17.795	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.017	-0.023	20.015	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.960	-0.972	22.753	0.067	0.067	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.033	0.027	24.441	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.004	0.004	24.492	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.848	0.923	24.998	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.013	0.005	28.819	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.946	-0.979	29.795	0.049	0.049	0.000	0.000	0.000	0.000
47	A	49	HIS	0	-0.013	0.032	30.000	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.066	0.026	32.594	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.940	-0.970	34.734	0.026	0.026	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.093	-0.033	32.757	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.848	0.903	33.631	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.015	0.004	29.853	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	HIS	1	0.831	0.924	26.667	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	56	CYS	0	-0.046	0.000	24.831	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.049	0.033	18.664	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.027	-0.034	17.523	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	59	TRP	0	-0.007	0.014	11.721	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.077	0.039	8.561	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.048	-0.033	7.788	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.106	-0.039	6.164	0.098	0.098	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.035	0.228	2.036	4.064	-3.651	14.038	-2.547	-3.776	0.005
62	A	64	PRO	0	-0.008	-0.144	2.569	-0.350	-1.359	1.052	2.053	-2.096	-0.021
63	A	65	ASP	-1	-0.800	-0.950	5.547	0.080	0.080	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.922	-0.943	2.579	-3.435	-2.617	0.511	-0.493	-0.836	-0.002
65	A	67	SER	0	-0.008	-0.030	2.520	-1.490	-0.069	0.692	-0.606	-1.507	0.001
66	A	68	GLN	0	0.047	0.001	3.967	-0.187	0.009	0.005	-0.035	-0.166	0.000
67	A	69	GLN	0	-0.036	-0.026	4.713	-0.228	-0.160	-0.001	-0.001	-0.066	0.000
68	A	70	LEU	0	-0.031	-0.007	8.753	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.004	0.016	11.720	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.028	-0.033	15.184	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.024	-0.021	18.772	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ASP	-1	-0.758	-0.885	22.423	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.828	-0.919	25.931	0.037	0.037	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.048	0.032	27.862	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.815	-0.878	29.047	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	PRO	0	-0.046	-0.028	29.818	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.064	0.013	27.898	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.056	-0.018	24.824	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.036	-0.025	25.881	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.017	0.002	26.115	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.025	0.015	22.284	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.956	0.980	18.781	0.039	0.039	0.000	0.000	0.000	0.000
83	A	85	PRO	0	-0.027	-0.017	19.931	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.005	0.003	20.297	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.038	0.032	13.807	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.002	-0.012	16.089	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.016	0.031	17.335	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.007	0.020	14.030	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	91	MET	0	-0.009	-0.007	10.894	0.006	0.006	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.003	0.010	13.576	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.127	-0.081	14.421	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.033	0.029	11.210	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.066	-0.034	11.019	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.028	-0.007	7.405	0.017	0.017	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.824	-0.944	7.383	0.579	0.579	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.012	0.009	9.597	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.003	-0.025	13.094	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.049	-0.026	15.885	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.005	-0.010	19.298	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.040	-0.008	22.770	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.022	0.009	25.885	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.788	0.871	29.108	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.046	0.001	32.132	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.066	-0.051	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.123	0.054	37.948	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.062	-0.017	40.734	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.029	-0.016	41.086	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.016	0.005	39.261	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.029	-0.030	35.084	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.028	0.011	36.777	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.066	0.036	32.215	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.036	0.013	31.958	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.038	-0.035	31.915	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.043	0.030	30.814	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.057	0.045	26.705	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.875	0.915	27.640	0.030	0.030	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.035	0.028	29.332	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	TYR	0	-0.019	-0.012	25.394	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.028	0.014	23.411	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.015	-0.014	23.883	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.065	0.039	26.191	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.026	-0.003	19.242	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.088	-0.064	21.838	0.004	0.004	0.000	0.000	0.000	0.000
124	A	126	GLN	0	0.016	-0.005	23.241	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.025	0.006	22.291	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.011	0.015	17.401	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.851	0.943	20.879	0.027	0.027	0.000	0.000	0.000	0.000
128	A	130	GLN	0	-0.042	-0.030	23.360	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.014	0.017	15.937	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.007	0.008	20.059	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.001	-0.012	14.995	0.009	0.009	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.025	-0.002	14.394	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.876	0.928	10.416	0.089	0.089	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.913	0.970	6.728	-0.740	-0.740	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.016	-0.026	8.338	0.034	0.034	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.032	0.014	4.943	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.013	0.002	7.656	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	140	THR	0	0.001	0.008	8.262	0.171	0.171	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.897	-0.966	9.208	0.551	0.551	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.031	-0.031	11.487	0.028	0.028	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.013	-0.020	14.525	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.016	0.001	17.457	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.020	0.013	21.113	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.041	0.001	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.863	-0.928	27.274	0.082	0.082	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.031	-0.012	30.314	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	HIS	0	-0.070	-0.024	31.723	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.003	-0.011	29.646	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.044	0.033	25.837	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	THR	0	0.039	0.017	27.535	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.001	0.005	28.357	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.035	-0.002	23.396	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.954	-0.970	23.600	0.157	0.157	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.002	-0.006	23.925	0.008	0.008	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.031	-0.027	24.912	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.022	0.015	18.610	0.005	0.005	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.033	0.034	20.599	0.014	0.014	0.000	0.000	0.000	0.000
158	A	160	GLN	0	-0.072	-0.034	22.331	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	CYS	0	-0.092	-0.031	20.169	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.885	-0.928	17.560	0.201	0.201	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.025	-0.008	16.580	0.036	0.036	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.889	0.935	15.330	-0.323	-0.323	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.054	0.021	16.265	0.031	0.031	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.054	-0.022	12.859	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.012	-0.014	16.159	0.026	0.026	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.041	-0.027	18.713	0.007	0.007	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.904	-0.936	22.198	0.145	0.145	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.014	-0.013	24.110	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	GLN	0	0.087	0.043	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.046	-0.022	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.036	-0.015	28.355	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.013	-0.012	24.703	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.014	0.008	19.833	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.004	0.000	20.661	0.006	0.006	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.982	1.013	10.814	-0.511	-0.511	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.044	-0.044	16.372	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.071	0.037	11.752	0.048	0.048	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.020	0.000	13.315	-0.054	-0.054	0.000	0.000	0.000	0.000
179	A	181	PRO	0	0.024	0.021	12.998	0.054	0.054	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.045	0.020	11.355	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.055	-0.023	13.361	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.915	0.935	16.401	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.066	0.057	16.185	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.007	-0.005	18.236	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.907	-0.957	21.295	0.114	0.114	0.000	0.000	0.000	0.000
186	A	188	PHE	0	0.037	0.011	20.268	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	189	SER	0	0.003	0.003	20.937	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.001	0.011	23.398	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.899	0.951	25.240	-0.120	-0.120	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.012	-0.013	23.035	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.026	-0.010	26.781	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.880	-0.951	28.972	0.065	0.065	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.089	-0.032	29.107	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.044	-0.025	29.519	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.918	0.951	31.984	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.000	-0.005	30.079	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.086	-0.020	30.212	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.019	0.011	26.170	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.024	-0.021	23.456	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.020	-0.004	18.415	0.005	0.005	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.001	-0.004	18.291	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.004	0.003	13.331	0.032	0.032	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.044	-0.018	8.866	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.942	-0.969	11.928	0.235	0.235	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.986	-0.991	11.868	0.182	0.182	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.997	-0.987	7.455	0.419	0.419	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)