FMO DATABASE

FMODB ID: V5Q51

Calculation Name: 1AM2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AM2

Chain ID: A

ChEMBL ID:

UniProt ID: P72065

Base Structure: X-ray

Registration Date: 2023-06-22

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1793820.013764
FMO2-HF: Nuclear repulsion	1726893.95934
FMO2-HF: Total energy	-66926.054424
FMO2-MP2: Total energy	-67126.434552

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-8.659	-27.308	29.862	1.475	-12.686	-0.025

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : 0.020

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	2	ILE	0	-0.004	-0.008	2.599	10.650	-0.553	-0.019	11.704	-0.482	-0.002
4	A	3	THR	0	0.032	0.028	5.596	0.380	0.380	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.003	-0.010	9.087	0.146	0.146	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.945	-0.990	11.099	-0.307	-0.307	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.031	-0.001	9.359	0.037	0.037	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.016	-0.005	11.361	0.108	0.108	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.004	-0.006	9.726	0.003	0.003	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.010	-0.011	12.336	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.023	-0.002	14.972	0.113	0.113	0.000	0.000	0.000	0.000
12	A	11	PRO	0	-0.003	-0.021	17.400	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.932	-0.971	20.722	0.208	0.208	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.055	-0.010	22.215	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.901	-0.932	20.543	0.147	0.147	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.055	-0.045	16.365	0.015	0.015	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.023	0.019	14.060	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.856	0.912	13.618	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.032	0.019	6.596	0.053	0.053	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.058	-0.027	10.920	0.062	0.062	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.844	-0.904	12.804	0.095	0.095	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.009	0.007	11.038	0.016	0.016	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.002	0.007	13.690	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	PRO	0	-0.007	-0.009	15.562	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.023	-0.014	17.501	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.008	0.019	13.215	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.924	0.965	15.264	-0.196	-0.196	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.054	0.018	12.504	0.059	0.059	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.039	-0.020	10.274	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.080	-0.056	10.947	0.045	0.045	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.847	-0.937	10.229	0.956	0.956	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.079	-0.053	10.951	-0.189	-0.189	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.027	0.008	12.153	0.120	0.120	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.051	-0.016	11.688	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.913	-0.962	15.127	0.550	0.550	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.000	0.001	13.522	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.869	0.953	15.725	-0.442	-0.442	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.013	0.000	11.772	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	38	LEU	0	0.011	0.011	15.013	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.787	-0.913	12.995	0.622	0.622	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.867	0.922	12.532	-0.531	-0.531	0.000	0.000	0.000	0.000
42	A	41	HIS	1	0.826	0.909	13.858	-0.385	-0.385	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.026	0.024	16.480	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.018	0.001	17.773	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.010	-0.003	17.343	0.062	0.062	0.000	0.000	0.000	0.000
46	A	45	VAL	0	0.005	0.010	13.614	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.027	0.002	15.356	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.017	0.010	10.997	0.148	0.148	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.761	-0.886	11.694	1.070	1.070	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.846	0.919	9.177	-1.025	-1.025	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.027	0.035	8.461	0.281	0.281	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.038	-0.032	4.755	-0.301	-0.249	-0.001	-0.005	-0.046	0.000
53	A	52	HIS	0	0.047	0.082	6.869	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.006	-0.030	4.850	-0.098	-0.037	-0.001	-0.002	-0.058	0.000
55	A	54	GLY	0	0.046	0.030	7.212	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.957	-0.997	9.523	-0.459	-0.459	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.048	-0.025	7.484	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.009	0.004	10.393	0.061	0.061	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.017	0.002	9.052	-0.396	-0.396	0.000	0.000	0.000	0.000
60	A	59	TYR	0	0.047	0.019	10.567	0.220	0.220	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.043	-0.026	11.304	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.023	0.016	10.849	0.086	0.086	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.890	0.942	13.602	0.507	0.507	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.001	0.012	16.841	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.037	-0.017	18.482	0.016	0.016	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.759	-0.878	20.756	-0.163	-0.163	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.013	-0.010	21.147	0.020	0.020	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.025	-0.007	16.289	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.979	0.972	14.436	0.323	0.323	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.007	0.022	8.910	0.086	0.086	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.003	-0.005	10.679	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.068	0.036	6.724	0.101	0.101	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.045	0.019	5.184	0.083	0.128	-0.001	-0.016	-0.028	0.000
74	A	73	ALA	0	0.066	0.030	7.028	-0.407	-0.407	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.035	0.017	5.153	-0.283	-0.283	0.000	0.000	0.000	0.000
76	A	75	HIS	0	0.012	0.025	1.973	-8.221	-13.333	12.398	-3.652	-3.633	-0.026
77	A	76	PRO	0	0.000	-0.009	2.703	1.432	2.157	0.447	-0.319	-0.854	0.000
78	A	77	LEU	0	0.010	0.015	5.059	0.375	0.425	-0.001	-0.002	-0.047	0.000
79	A	78	LEU	0	-0.017	0.000	7.761	0.042	0.042	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.043	-0.012	10.801	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.023	-0.009	13.841	0.065	0.065	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.031	-0.029	15.873	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.926	-0.953	18.705	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.017	0.000	19.989	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.027	-0.017	22.856	0.018	0.018	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.008	0.004	26.217	0.014	0.014	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.015	-0.004	23.718	0.010	0.010	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.027	-0.004	22.398	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.014	-0.003	18.072	0.034	0.034	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.029	-0.003	15.455	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.015	-0.019	13.848	0.052	0.052	0.000	0.000	0.000	0.000
92	A	91	TRP	0	0.006	0.011	7.673	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.779	0.877	9.723	0.578	0.578	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.003	0.004	6.043	-0.107	-0.107	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.032	-0.020	7.022	0.506	0.506	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.919	-0.970	9.256	-0.962	-0.962	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.951	-0.971	11.392	-0.527	-0.527	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.076	-0.027	10.177	0.186	0.186	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.888	0.947	13.975	0.474	0.474	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.003	-0.008	17.552	0.018	0.018	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.088	-0.056	19.855	0.021	0.021	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.719	-0.837	15.879	-0.439	-0.439	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.011	-0.014	17.584	0.012	0.012	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.072	0.041	13.079	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.029	-0.026	13.535	0.043	0.043	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.044	-0.017	13.569	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	106	GLN	0	0.064	0.027	14.975	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.886	0.901	16.620	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.019	-0.009	19.053	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.074	-0.018	16.102	0.019	0.019	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.041	-0.011	17.311	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.011	0.014	21.159	0.011	0.011	0.000	0.000	0.000	0.000
113	A	130	THR	0	0.022	-0.029	24.172	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.047	-0.032	25.561	0.014	0.014	0.000	0.000	0.000	0.000
115	A	132	GLY	0	0.006	0.008	27.212	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	133	VAL	0	0.027	0.036	22.885	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	134	PRO	0	-0.004	-0.015	22.392	0.002	0.002	0.000	0.000	0.000	0.000
118	A	135	GLY	0	-0.001	-0.007	24.392	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	136	LEU	0	0.042	0.035	26.042	0.004	0.004	0.000	0.000	0.000	0.000
120	A	137	VAL	0	0.047	0.014	27.840	0.006	0.006	0.000	0.000	0.000	0.000
121	A	138	ARG	1	1.001	0.995	28.090	0.086	0.086	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.033	0.035	28.216	0.003	0.003	0.000	0.000	0.000	0.000
123	A	140	LEU	0	-0.016	-0.008	30.301	0.007	0.007	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.935	-0.989	32.451	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	142	ALA	0	-0.044	-0.018	33.007	0.002	0.002	0.000	0.000	0.000	0.000
126	A	143	HIS	0	0.025	0.019	30.530	0.009	0.009	0.000	0.000	0.000	0.000
127	A	144	HIS	1	0.916	0.986	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.754	0.833	33.833	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	146	ASP	-1	-0.791	-0.871	30.215	0.018	0.018	0.000	0.000	0.000	0.000
130	A	147	PRO	0	-0.086	-0.048	32.615	0.003	0.003	0.000	0.000	0.000	0.000
131	A	148	ASP	-1	-0.811	-0.906	27.066	0.097	0.097	0.000	0.000	0.000	0.000
132	A	149	ALA	0	-0.030	-0.014	28.201	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.895	0.941	29.248	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	151	ALA	0	0.025	0.010	26.625	0.002	0.002	0.000	0.000	0.000	0.000
135	A	152	ILE	0	0.037	0.022	24.265	0.010	0.010	0.000	0.000	0.000	0.000
136	A	153	ALA	0	-0.037	-0.031	24.612	0.000	0.000	0.000	0.000	0.000	0.000
137	A	154	ASP	-1	-0.958	-0.972	26.224	0.107	0.107	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.789	-0.909	18.363	0.208	0.208	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.067	-0.043	20.616	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	157	THR	0	-0.016	-0.010	22.518	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.836	-0.882	21.401	0.159	0.159	0.000	0.000	0.000	0.000
142	A	159	GLY	0	0.024	0.004	23.213	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.831	0.900	20.520	-0.232	-0.232	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.041	0.007	16.044	0.007	0.007	0.000	0.000	0.000	0.000
145	A	162	TYR	0	-0.114	-0.062	18.811	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	163	TYR	0	0.002	-0.019	18.375	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	164	ALA	0	-0.002	0.017	17.258	0.005	0.005	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.856	0.949	18.077	0.178	0.178	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.019	0.018	15.261	0.005	0.005	0.000	0.000	0.000	0.000
150	A	167	ALA	0	-0.008	-0.002	18.179	0.028	0.028	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.032	-0.034	18.487	0.007	0.007	0.000	0.000	0.000	0.000
152	A	169	VAL	0	0.086	0.054	13.295	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	170	THR	0	-0.076	-0.045	15.873	0.067	0.067	0.000	0.000	0.000	0.000
154	A	171	ASP	-1	-0.873	-0.939	15.659	-0.800	-0.800	0.000	0.000	0.000	0.000
155	A	172	ALA	0	-0.041	-0.026	13.896	0.083	0.083	0.000	0.000	0.000	0.000
156	A	173	GLY	0	0.030	0.030	15.801	0.049	0.049	0.000	0.000	0.000	0.000
157	A	174	VAL	0	-0.025	-0.016	13.264	-0.126	-0.126	0.000	0.000	0.000	0.000
158	A	175	GLN	0	-0.019	-0.013	11.901	0.141	0.141	0.000	0.000	0.000	0.000
159	A	176	PRO	0	-0.013	0.011	10.998	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	177	VAL	0	-0.046	-0.017	5.524	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	178	TYR	0	0.030	-0.008	6.189	0.128	0.128	0.000	0.000	0.000	0.000
162	A	179	SER	0	0.018	-0.018	2.377	-3.881	-1.723	2.007	-1.943	-2.223	-0.001
163	A	180	LEU	0	0.004	0.022	4.205	-1.057	-1.009	0.000	-0.044	-0.003	0.000
164	A	181	ARG	1	0.822	0.923	5.335	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.017	0.000	7.611	-0.539	-0.539	0.000	0.000	0.000	0.000
166	A	183	ASP	-1	-0.878	-0.945	10.403	1.112	1.112	0.000	0.000	0.000	0.000
167	A	184	THR	0	-0.126	-0.043	12.427	-0.232	-0.232	0.000	0.000	0.000	0.000
168	A	185	ALA	0	-0.015	-0.017	12.623	0.139	0.139	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.790	-0.912	12.112	0.779	0.779	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.007	-0.010	7.718	0.377	0.377	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.043	0.023	7.421	0.711	0.711	0.000	0.000	0.000	0.000
172	A	189	PHE	0	0.006	-0.003	4.629	-0.501	-0.432	-0.001	-0.006	-0.062	0.000
173	A	190	ILE	0	-0.017	0.009	8.945	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	191	THR	0	0.021	0.023	7.091	0.000	0.000	0.000	0.000	0.000	0.000
175	A	192	ASN	0	0.023	0.011	10.295	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.026	0.014	13.401	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	194	PHE	0	-0.025	-0.013	10.033	0.014	0.014	0.000	0.000	0.000	0.000
178	A	195	VAL	0	0.027	0.020	9.673	0.110	0.110	0.000	0.000	0.000	0.000
179	A	196	SER	0	-0.002	-0.027	4.684	-0.670	-0.657	-0.001	-0.001	-0.011	0.000
180	A	197	HIS	0	0.024	0.012	4.203	-1.325	-1.044	0.000	-0.116	-0.164	0.001
181	A	198	ASN	0	0.000	-0.006	1.946	-7.604	-13.440	15.035	-4.123	-5.075	0.003

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)