FMO DATABASE

FMODB ID: 17N7Z

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	OptHSide
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	-1793325.151431
FMO2-HF: Nuclear repulsion	1726397.609292
FMO2-HF: Total energy	-66927.542139
FMO2-MP2: Total energy	-67127.825336

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.
-9.411	-24.885	25.881	2.338	-12.743	-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 : -0.010 / q_NPA : 0.026

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	-0.012	-0.006	2.617	10.357	-0.598	-0.030	11.498	-0.513	-0.002
4	A	3	THR	0	0.078	0.041	5.603	0.384	0.384	0.000	0.000	0.000	0.000
5	A	4	GLY	0	-0.022	-0.020	9.097	0.146	0.146	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.972	-0.999	11.110	-0.317	-0.317	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.011	0.011	9.301	0.044	0.044	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.016	-0.004	11.358	0.112	0.112	0.000	0.000	0.000	0.000
9	A	8	VAL	0	-0.008	-0.012	9.693	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.004	-0.006	12.325	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.030	-0.009	14.956	0.111	0.111	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.020	-0.010	17.386	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.938	-0.977	20.706	0.214	0.214	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.051	-0.012	22.199	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.900	-0.931	20.492	0.132	0.132	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.054	-0.040	16.377	0.012	0.012	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.017	0.013	14.159	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.846	0.899	13.618	0.031	0.031	0.000	0.000	0.000	0.000
19	A	18	ILE	0	0.025	0.017	6.595	0.058	0.058	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.049	-0.022	10.922	0.065	0.065	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.852	-0.897	12.814	0.074	0.074	0.000	0.000	0.000	0.000
22	A	21	ILE	0	0.002	0.015	10.899	0.018	0.018	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.011	0.001	13.721	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.002	-0.005	15.565	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.028	-0.013	17.522	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.012	0.020	13.217	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.930	0.967	15.247	-0.194	-0.194	0.000	0.000	0.000	0.000
28	A	27	PRO	0	0.050	0.034	12.334	0.060	0.060	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.050	-0.027	10.247	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.058	-0.039	10.931	0.040	0.040	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.802	-0.897	10.225	1.036	1.036	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.091	-0.058	10.936	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.023	0.013	12.149	0.115	0.115	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.043	-0.012	11.377	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.786	-0.900	15.132	0.530	0.530	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.026	-0.002	13.901	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.818	0.910	15.746	-0.418	-0.418	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.014	-0.006	11.557	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.012	0.007	15.005	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.780	-0.902	13.000	0.579	0.579	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.822	0.881	12.825	-0.488	-0.488	0.000	0.000	0.000	0.000
42	A	41	HIS	1	0.801	0.880	13.849	-0.335	-0.335	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.029	0.029	16.474	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.021	-0.001	17.781	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	44	PRO	0	-0.008	0.000	17.330	0.059	0.059	0.000	0.000	0.000	0.000
46	A	45	VAL	0	-0.015	-0.004	13.683	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.008	0.004	15.376	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.015	0.000	10.971	0.146	0.146	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.766	-0.901	11.546	1.055	1.055	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.811	0.898	9.027	-1.062	-1.062	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.022	0.024	8.454	0.257	0.257	0.000	0.000	0.000	0.000
52	A	51	PHE	0	-0.022	-0.021	4.418	-0.351	-0.276	-0.001	-0.009	-0.064	0.000
53	A	52	HIS	0	0.052	0.044	6.852	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.009	-0.024	4.769	-0.094	-0.025	-0.001	-0.003	-0.065	0.000
55	A	54	GLY	0	0.041	0.034	7.187	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.961	-1.006	9.493	-0.450	-0.450	0.000	0.000	0.000	0.000
57	A	56	HIS	0	-0.042	-0.017	8.062	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.001	-0.002	10.358	0.049	0.049	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.032	0.004	8.810	-0.374	-0.374	0.000	0.000	0.000	0.000
60	A	59	TYR	0	0.032	0.014	10.686	0.225	0.225	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.032	-0.020	11.308	-0.123	-0.123	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.007	0.012	10.774	0.091	0.091	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.891	0.936	13.606	0.524	0.524	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.003	0.004	16.842	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.042	-0.015	18.483	0.016	0.016	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.772	-0.875	21.098	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.016	-0.007	21.145	0.020	0.020	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.018	-0.005	16.331	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.966	0.962	14.633	0.336	0.336	0.000	0.000	0.000	0.000
70	A	69	VAL	0	0.026	0.029	8.772	0.078	0.078	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.015	-0.006	10.667	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.081	0.034	6.723	0.070	0.070	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.022	0.000	5.320	-0.098	-0.051	-0.001	-0.015	-0.031	0.000
74	A	73	ALA	0	0.044	0.022	7.039	-0.423	-0.423	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.046	0.033	4.158	0.494	0.647	-0.001	-0.032	-0.120	0.000
76	A	75	HIS	0	-0.005	0.013	2.052	-8.450	-11.372	9.211	-2.690	-3.600	-0.026
77	A	76	PRO	0	-0.001	-0.007	2.622	1.362	2.075	0.430	-0.305	-0.837	0.000
78	A	77	LEU	0	0.010	0.010	5.064	0.310	0.364	-0.001	-0.002	-0.050	0.000
79	A	78	LEU	0	-0.008	0.008	7.766	0.053	0.053	0.000	0.000	0.000	0.000
80	A	79	CYS	0	-0.052	-0.019	10.805	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.018	-0.009	13.847	0.066	0.066	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.031	-0.027	15.863	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.916	-0.952	18.714	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.012	-0.002	19.908	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.021	-0.019	22.856	0.018	0.018	0.000	0.000	0.000	0.000
86	A	85	GLY	0	0.014	0.008	26.209	0.013	0.013	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.004	0.002	23.826	0.010	0.010	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.033	-0.007	22.400	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.004	-0.007	18.284	0.033	0.033	0.000	0.000	0.000	0.000
90	A	89	LEU	0	-0.024	-0.001	15.474	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.006	-0.014	13.836	0.054	0.054	0.000	0.000	0.000	0.000
92	A	91	TRP	0	0.010	0.008	7.482	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.806	0.890	9.738	0.609	0.609	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.000	0.005	6.104	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.009	-0.009	7.109	0.507	0.507	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.885	-0.954	9.269	-1.095	-1.095	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.978	-0.989	11.393	-0.448	-0.448	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.098	-0.021	10.217	0.190	0.190	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.876	0.923	13.987	0.442	0.442	0.000	0.000	0.000	0.000
100	A	99	PRO	0	0.009	-0.008	17.563	0.016	0.016	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.067	-0.042	19.864	0.021	0.021	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.743	-0.840	16.228	-0.425	-0.425	0.000	0.000	0.000	0.000
103	A	102	TYR	0	0.025	0.004	17.586	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.079	0.046	13.056	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.034	-0.028	13.540	0.047	0.047	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.037	-0.017	13.566	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	106	GLN	0	0.045	0.034	14.906	0.005	0.005	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.889	0.906	16.612	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.011	-0.015	18.956	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.073	-0.017	16.020	0.018	0.018	0.000	0.000	0.000	0.000
111	A	110	PHE	0	-0.036	-0.011	17.382	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.008	0.014	21.148	0.014	0.014	0.000	0.000	0.000	0.000
113	A	130	THR	0	0.009	-0.012	24.233	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.040	-0.028	25.560	0.014	0.014	0.000	0.000	0.000	0.000
115	A	132	GLY	0	0.004	0.007	27.213	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	133	VAL	0	0.017	0.033	22.906	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	134	PRO	0	0.008	-0.006	22.174	0.003	0.003	0.000	0.000	0.000	0.000
118	A	135	GLY	0	-0.012	-0.011	24.397	0.000	0.000	0.000	0.000	0.000	0.000
119	A	136	LEU	0	0.039	0.031	26.240	0.004	0.004	0.000	0.000	0.000	0.000
120	A	137	VAL	0	0.030	0.008	27.845	0.007	0.007	0.000	0.000	0.000	0.000
121	A	138	ARG	1	0.999	1.000	27.510	0.091	0.091	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.010	0.021	28.231	0.003	0.003	0.000	0.000	0.000	0.000
123	A	140	LEU	0	-0.009	-0.005	30.307	0.007	0.007	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.916	-0.978	32.456	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	142	ALA	0	-0.048	-0.019	33.045	0.002	0.002	0.000	0.000	0.000	0.000
126	A	143	HIS	0	0.003	0.005	30.300	0.009	0.009	0.000	0.000	0.000	0.000
127	A	144	HIS	1	0.936	0.993	32.713	0.003	0.003	0.000	0.000	0.000	0.000
128	A	145	ARG	1	0.765	0.863	34.010	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	146	ASP	-1	-0.745	-0.856	30.490	0.027	0.027	0.000	0.000	0.000	0.000
130	A	147	PRO	0	-0.088	-0.068	32.619	0.002	0.002	0.000	0.000	0.000	0.000
131	A	148	ASP	-1	-0.830	-0.911	26.547	0.096	0.096	0.000	0.000	0.000	0.000
132	A	149	ALA	0	-0.040	-0.022	28.204	0.002	0.002	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.809	0.889	29.251	-0.080	-0.080	0.000	0.000	0.000	0.000
134	A	151	ALA	0	0.007	0.003	26.683	0.003	0.003	0.000	0.000	0.000	0.000
135	A	152	ILE	0	0.041	0.022	24.019	0.008	0.008	0.000	0.000	0.000	0.000
136	A	153	ALA	0	-0.016	-0.017	24.613	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	154	ASP	-1	-0.868	-0.908	26.088	0.087	0.087	0.000	0.000	0.000	0.000
138	A	155	GLU	-1	-0.809	-0.910	18.306	0.206	0.206	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.052	-0.038	20.467	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	157	THR	0	-0.016	-0.030	22.518	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.824	-0.868	21.171	0.147	0.147	0.000	0.000	0.000	0.000
142	A	159	GLY	0	0.021	0.008	23.209	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.839	0.898	20.490	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.041	0.002	15.946	0.003	0.003	0.000	0.000	0.000	0.000
145	A	162	TYR	0	-0.100	-0.079	18.808	0.002	0.002	0.000	0.000	0.000	0.000
146	A	163	TYR	0	0.006	-0.017	18.373	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	164	ALA	0	0.003	0.012	17.306	0.008	0.008	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.824	0.921	18.080	0.184	0.184	0.000	0.000	0.000	0.000
149	A	166	VAL	0	0.031	0.022	15.162	0.004	0.004	0.000	0.000	0.000	0.000
150	A	167	ALA	0	-0.003	0.002	18.184	0.030	0.030	0.000	0.000	0.000	0.000
151	A	168	SER	0	-0.030	-0.039	18.492	0.011	0.011	0.000	0.000	0.000	0.000
152	A	169	VAL	0	0.078	0.053	13.289	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	170	THR	0	-0.035	-0.015	15.929	0.066	0.066	0.000	0.000	0.000	0.000
154	A	171	ASP	-1	-0.865	-0.927	15.665	-0.791	-0.791	0.000	0.000	0.000	0.000
155	A	172	ALA	0	-0.039	-0.030	13.920	0.084	0.084	0.000	0.000	0.000	0.000
156	A	173	GLY	0	0.015	0.023	15.815	0.047	0.047	0.000	0.000	0.000	0.000
157	A	174	VAL	0	-0.026	-0.014	13.365	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	175	GLN	0	-0.009	-0.014	11.812	0.101	0.101	0.000	0.000	0.000	0.000
159	A	176	PRO	0	0.004	0.021	10.968	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	177	VAL	0	-0.056	-0.022	5.512	-0.115	-0.115	0.000	0.000	0.000	0.000
161	A	178	TYR	0	0.030	-0.011	6.206	0.125	0.125	0.000	0.000	0.000	0.000
162	A	179	SER	0	0.014	-0.014	2.441	-4.301	-2.235	2.160	-2.009	-2.216	-0.001
163	A	180	LEU	0	0.015	0.020	4.211	-1.029	-0.963	0.000	-0.056	-0.010	0.000
164	A	181	ARG	1	0.793	0.912	5.357	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	182	VAL	0	-0.041	-0.026	7.630	-0.543	-0.543	0.000	0.000	0.000	0.000
166	A	183	ASP	-1	-0.857	-0.924	10.430	1.162	1.162	0.000	0.000	0.000	0.000
167	A	184	THR	0	-0.070	-0.057	12.753	-0.235	-0.235	0.000	0.000	0.000	0.000
168	A	185	ALA	0	-0.029	-0.006	12.623	0.136	0.136	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.801	-0.882	12.396	0.702	0.702	0.000	0.000	0.000	0.000
170	A	187	HIS	0	-0.010	0.004	7.801	0.409	0.409	0.000	0.000	0.000	0.000
171	A	188	ALA	0	0.039	0.018	7.413	0.706	0.706	0.000	0.000	0.000	0.000
172	A	189	PHE	0	0.004	-0.004	4.492	-0.549	-0.466	-0.001	-0.008	-0.075	0.000
173	A	190	ILE	0	-0.026	0.001	8.934	-0.188	-0.188	0.000	0.000	0.000	0.000
174	A	191	THR	0	0.018	0.021	7.025	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	192	ASN	0	0.017	0.005	10.282	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.022	0.012	13.390	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	194	PHE	0	-0.029	-0.020	10.162	0.016	0.016	0.000	0.000	0.000	0.000
178	A	195	VAL	0	0.019	0.020	9.823	0.103	0.103	0.000	0.000	0.000	0.000
179	A	196	SER	0	0.014	-0.012	4.758	-0.682	-0.673	-0.001	-0.001	-0.007	0.000
180	A	197	HIS	0	0.025	0.011	3.978	-1.447	-1.088	0.001	-0.164	-0.196	0.001
181	A	198	ASN	0	0.012	0.005	1.968	-7.589	-12.880	14.116	-3.866	-4.959	0.003

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