FMO DATABASE

FMODB ID: 98JV2

Calculation Name: 4ML1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ML1

Chain ID: A

ChEMBL ID:

UniProt ID: A6GV51

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2072239.956787
FMO2-HF: Nuclear repulsion	1992518.835795
FMO2-HF: Total energy	-79721.120992
FMO2-MP2: Total energy	-79947.915198

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:11:ALA)

Summations of interaction energy for fragment #1(A:11: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.
0.193	1.342	-0.008	-0.466	-0.676	0.001

Interaction energy analysis for fragmet #1(A:11:ALA)

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 : -0.018

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	13	LYS	1	0.799	0.886	3.859	0.316	1.465	-0.008	-0.466	-0.676	0.001
4	A	14	ILE	0	-0.012	-0.008	6.016	0.388	0.388	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.795	-0.880	8.943	-0.566	-0.566	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.900	-0.949	12.254	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.066	-0.038	11.899	0.046	0.046	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.005	0.012	15.797	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.946	-0.964	19.491	0.070	0.070	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.010	-0.002	21.358	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	21	PRO	0	-0.036	-0.013	24.159	0.002	0.002	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.043	-0.033	24.629	0.000	0.000	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.925	0.949	26.775	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.013	0.014	28.189	0.000	0.000	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.014	-0.011	24.695	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	26	ARG	1	0.863	0.936	28.031	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.058	0.031	28.095	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.029	-0.020	29.601	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.020	0.003	31.807	0.006	0.006	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.013	-0.017	33.837	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.914	-0.950	34.790	0.088	0.088	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.008	0.015	34.866	0.003	0.003	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.067	-0.025	30.772	0.013	0.013	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.023	-0.035	28.445	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.019	0.005	27.638	0.010	0.010	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.015	-0.007	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.007	0.011	27.423	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	38	SER	0	0.037	0.012	28.657	0.002	0.002	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.759	-0.877	29.743	0.071	0.071	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.045	-0.030	30.697	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.016	-0.005	32.976	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.918	0.976	31.311	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	43	PHE	0	0.004	-0.006	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.018	0.009	28.571	0.002	0.002	0.000	0.000	0.000	0.000
35	A	45	ILE	0	0.002	0.011	22.197	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.034	0.005	25.087	0.002	0.002	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.024	0.011	22.304	0.008	0.008	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.021	-0.005	19.667	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	49	ILE	0	0.000	0.004	19.668	0.017	0.017	0.000	0.000	0.000	0.000
40	A	50	TYR	0	-0.013	-0.030	14.960	0.033	0.033	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.757	-0.846	17.921	0.258	0.258	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.025	-0.012	12.565	0.013	0.013	0.000	0.000	0.000	0.000
43	A	53	TRP	0	-0.012	0.012	15.935	0.016	0.016	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.040	-0.048	18.345	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.833	0.936	15.110	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.871	0.955	17.314	-0.199	-0.199	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.025	0.012	19.149	0.004	0.004	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.036	-0.021	20.756	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.030	0.004	23.546	0.007	0.007	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.038	0.010	26.312	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	61	MET	0	0.059	0.027	29.459	0.008	0.008	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.012	0.006	31.872	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.023	0.012	24.485	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	MET	0	-0.014	-0.002	25.416	0.007	0.007	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.823	0.893	28.702	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	66	ASP	-1	-0.845	-0.918	27.502	0.148	0.148	0.000	0.000	0.000	0.000
57	A	67	VAL	0	0.005	-0.008	24.121	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.031	0.006	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.869	-0.914	30.213	0.082	0.082	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.792	0.877	30.396	-0.108	-0.108	0.000	0.000	0.000	0.000
61	A	71	ILE	0	0.003	0.013	26.920	0.008	0.008	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.038	-0.033	26.317	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	73	PHE	0	0.057	0.009	25.814	0.012	0.012	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.868	0.923	24.964	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	75	SER	0	0.012	0.004	24.052	0.005	0.005	0.000	0.000	0.000	0.000
66	A	76	MET	0	-0.032	-0.008	21.143	0.018	0.018	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.049	-0.016	20.045	0.022	0.022	0.000	0.000	0.000	0.000
68	A	78	MET	0	-0.040	-0.014	21.560	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.832	-0.926	23.860	0.080	0.080	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.040	0.013	26.988	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.805	-0.874	29.550	0.057	0.057	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.092	-0.051	25.948	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.034	-0.001	26.387	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.059	-0.034	30.024	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.016	-0.020	32.304	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.029	-0.004	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.033	0.003	38.071	0.004	0.004	0.000	0.000	0.000	0.000
78	A	88	MET	0	-0.048	-0.007	39.732	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.009	0.009	42.617	0.002	0.002	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.869	0.922	40.062	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.091	0.072	43.832	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.945	-0.963	40.270	0.053	0.053	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.775	0.898	38.711	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.765	-0.870	32.624	0.078	0.078	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.020	-0.005	37.039	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	VAL	0	-0.005	0.008	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.008	-0.018	35.435	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	PHE	0	0.041	0.034	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.015	-0.024	35.613	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.683	-0.825	37.649	0.031	0.031	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.008	-0.011	39.268	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.888	0.933	42.330	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	103	CYS	0	-0.015	0.014	41.703	0.002	0.002	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.053	0.034	44.216	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	VAL	0	-0.011	-0.010	44.866	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	HIS	0	0.023	0.022	43.995	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.029	-0.016	46.962	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.012	0.007	41.469	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	MET	0	-0.010	-0.006	43.055	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.022	0.008	45.547	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.815	-0.888	47.310	0.036	0.036	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.016	0.014	44.626	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.896	0.943	46.555	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.099	-0.046	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.037	-0.027	46.404	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	VAL	0	0.013	-0.002	46.251	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.866	-0.932	46.384	0.035	0.035	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.795	-0.875	45.629	0.046	0.046	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.108	-0.081	41.278	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.034	-0.020	39.012	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	PHE	0	0.000	-0.012	38.875	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.782	0.865	34.014	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.005	-0.016	36.608	0.002	0.002	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.024	0.016	31.378	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.026	-0.020	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	ILE	0	0.018	0.002	31.988	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	PRO	0	-0.026	-0.002	33.898	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.013	-0.013	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	130	LEU	0	-0.044	-0.018	36.465	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	GLY	0	0.005	0.010	38.335	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.033	-0.009	39.290	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.756	-0.844	41.082	0.015	0.015	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.055	-0.036	39.924	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	135	ASN	0	0.019	-0.006	35.502	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.779	0.883	38.538	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.012	0.008	41.333	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.046	0.020	36.534	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.854	0.914	35.797	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	140	ASN	0	-0.016	-0.014	38.255	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.043	0.028	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	TYR	0	0.033	0.019	30.806	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	143	CYS	0	-0.087	-0.056	36.369	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.006	0.030	38.880	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.851	0.893	40.760	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.815	-0.878	42.816	0.020	0.020	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.800	0.876	37.967	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.044	-0.037	42.691	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.018	0.002	45.745	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.020	-0.013	42.446	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.030	0.026	43.091	0.001	0.001	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.799	-0.916	44.566	0.027	0.027	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.001	0.013	46.027	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.020	-0.010	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	MET	0	-0.045	-0.027	44.666	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.076	-0.044	47.044	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.040	-0.013	46.888	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.046	0.020	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.006	0.005	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.031	-0.011	45.569	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.036	-0.020	46.854	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.003	0.012	43.539	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.035	0.007	45.625	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	SER	0	-0.012	-0.003	42.198	0.002	0.002	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.858	0.929	36.258	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.790	-0.877	41.578	0.005	0.005	0.000	0.000	0.000	0.000
156	A	167	THR	0	-0.055	-0.033	36.742	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.817	-0.886	35.821	0.005	0.005	0.000	0.000	0.000	0.000
158	A	170	PRO	0	0.012	0.011	32.384	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	GLY	0	0.050	0.026	31.226	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	172	GLN	0	-0.008	-0.017	32.241	0.004	0.004	0.000	0.000	0.000	0.000
161	A	173	TYR	0	-0.025	-0.014	29.088	0.002	0.002	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.783	-0.891	29.639	0.039	0.039	0.000	0.000	0.000	0.000
163	A	175	GLN	0	0.060	0.020	25.219	0.007	0.007	0.000	0.000	0.000	0.000
164	A	176	THR	0	0.056	0.037	26.797	0.009	0.009	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.017	-0.012	29.030	0.006	0.006	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.016	-0.011	25.022	0.003	0.003	0.000	0.000	0.000	0.000
167	A	179	THR	0	-0.011	-0.013	23.995	0.010	0.010	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.003	-0.009	25.321	0.010	0.010	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.012	-0.007	25.918	0.004	0.004	0.000	0.000	0.000	0.000
170	A	182	PHE	0	-0.045	-0.018	17.745	0.005	0.005	0.000	0.000	0.000	0.000
171	A	183	ILE	0	-0.038	-0.023	22.523	0.014	0.014	0.000	0.000	0.000	0.000
172	A	184	GLY	0	0.013	0.018	24.717	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.050	-0.016	27.693	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.832	-0.894	30.743	0.064	0.064	0.000	0.000	0.000	0.000
175	A	187	GLY	0	-0.011	-0.009	33.387	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.030	-0.008	35.952	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	PRO	0	-0.009	-0.035	38.659	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.018	-0.003	32.365	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.038	-0.017	36.269	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	VAL	0	-0.019	-0.014	32.044	0.003	0.003	0.000	0.000	0.000	0.000
181	A	193	ALA	0	0.021	0.017	35.308	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	194	PRO	0	0.054	0.022	35.358	0.005	0.005	0.000	0.000	0.000	0.000
183	A	195	ASP	-1	-0.797	-0.873	34.914	0.087	0.087	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.042	0.016	32.117	0.007	0.007	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.776	0.886	32.637	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.041	0.026	31.840	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	SER	0	-0.052	-0.039	35.065	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	200	LYS	1	0.810	0.908	35.044	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.050	0.013	37.908	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.815	0.890	41.181	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	203	PRO	0	0.002	0.010	42.085	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.934	0.959	44.684	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	205	ASN	0	0.049	0.036	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.031	0.029	42.998	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	LYS	1	0.870	0.912	45.222	-0.041	-0.041	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.014	-0.030	46.169	0.002	0.002	0.000	0.000	0.000	0.000
197	A	209	TRP	0	-0.007	-0.003	37.748	0.001	0.001	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.009	0.008	40.558	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.793	-0.849	41.740	0.053	0.053	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.060	-0.024	41.303	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)