FMO DATABASE

FMODB ID: MNZ9Z

Calculation Name: 4H86-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H86

Chain ID: A

ChEMBL ID:

UniProt ID: P38013

Base Structure: X-ray

Registration Date: 2023-09-23

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1953102.540482
FMO2-HF: Nuclear repulsion	1881801.070755
FMO2-HF: Total energy	-71301.469726
FMO2-MP2: Total energy	-71508.400946

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:-10:GLY)

Summations of interaction energy for fragment #1(A:-10:GLY)

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.
0.475	2.469	0.005	-1.012	-0.986	0.002

Interaction energy analysis for fragmet #1(A:-10:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / 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	A	-8	VAL	0	0.033	0.019	3.444	-0.227	1.593	0.006	-0.996	-0.829	0.002
4	A	-7	PRO	0	0.009	0.020	4.727	0.383	0.557	-0.001	-0.016	-0.157	0.000
5	A	-6	ARG	1	0.968	0.950	5.891	1.117	1.117	0.000	0.000	0.000	0.000
6	A	-5	GLY	0	-0.002	0.004	9.174	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	-4	SER	0	-0.030	0.012	8.701	0.025	0.025	0.000	0.000	0.000	0.000
8	A	-3	HIS	0	-0.001	-0.013	10.229	0.061	0.061	0.000	0.000	0.000	0.000
9	A	-2	MET	0	-0.004	-0.008	9.597	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	0.017	0.027	12.854	0.088	0.088	0.000	0.000	0.000	0.000
11	A	0	SER	0	-0.016	-0.012	16.038	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.018	0.004	17.674	0.028	0.028	0.000	0.000	0.000	0.000
13	A	2	SER	0	0.017	0.009	20.455	0.005	0.005	0.000	0.000	0.000	0.000
14	A	3	ASP	-1	-0.810	-0.916	23.161	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	4	LEU	0	-0.009	0.005	24.903	0.013	0.013	0.000	0.000	0.000	0.000
16	A	5	VAL	0	0.003	0.005	25.463	0.009	0.009	0.000	0.000	0.000	0.000
17	A	6	ASN	0	-0.048	-0.029	26.589	0.008	0.008	0.000	0.000	0.000	0.000
18	A	7	LYS	1	0.779	0.893	27.377	0.116	0.116	0.000	0.000	0.000	0.000
19	A	8	LYS	1	0.962	0.969	32.280	0.057	0.057	0.000	0.000	0.000	0.000
20	A	9	PHE	0	0.059	0.027	33.753	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	10	PRO	0	-0.018	0.004	32.478	0.007	0.007	0.000	0.000	0.000	0.000
22	A	11	ALA	0	-0.027	-0.015	35.731	0.001	0.001	0.000	0.000	0.000	0.000
23	A	12	GLY	0	0.023	0.003	38.562	0.001	0.001	0.000	0.000	0.000	0.000
24	A	13	ASP	-1	-0.918	-0.963	40.863	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	14	TYR	0	-0.022	-0.003	37.372	0.001	0.001	0.000	0.000	0.000	0.000
26	A	15	LYS	1	0.820	0.882	41.292	0.056	0.056	0.000	0.000	0.000	0.000
27	A	16	PHE	0	-0.012	0.021	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	17	GLN	0	-0.007	-0.028	42.256	0.002	0.002	0.000	0.000	0.000	0.000
29	A	18	TYR	0	-0.014	-0.015	43.083	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	19	ILE	0	-0.006	0.005	45.113	0.004	0.004	0.000	0.000	0.000	0.000
31	A	20	ALA	0	0.019	0.022	47.072	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	21	ILE	0	-0.015	-0.028	45.450	0.001	0.001	0.000	0.000	0.000	0.000
33	A	22	SER	0	0.055	0.030	49.487	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	23	GLN	0	-0.021	-0.021	51.231	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	24	SER	0	-0.029	-0.012	53.930	0.002	0.002	0.000	0.000	0.000	0.000
36	A	25	ASP	-1	-0.831	-0.930	56.600	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	26	ALA	0	-0.017	0.006	54.254	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	27	ASP	-1	-0.843	-0.913	55.233	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	28	SER	0	0.012	0.025	56.830	0.001	0.001	0.000	0.000	0.000	0.000
40	A	29	GLU	-1	-0.845	-0.942	56.309	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	30	SER	0	-0.046	-0.017	53.632	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	31	CYS	0	-0.035	-0.003	51.782	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	32	LYS	1	0.750	0.861	52.504	0.055	0.055	0.000	0.000	0.000	0.000
44	A	33	MET	0	0.017	0.003	52.531	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	34	PRO	0	-0.050	-0.016	48.223	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	35	GLN	0	0.023	0.029	48.459	0.003	0.003	0.000	0.000	0.000	0.000
47	A	36	THR	0	-0.013	-0.013	46.169	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	37	VAL	0	0.003	0.008	44.076	0.003	0.003	0.000	0.000	0.000	0.000
49	A	38	GLU	-1	-0.838	-0.903	43.999	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	39	TRP	0	0.061	0.009	36.676	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	40	SER	0	0.007	-0.001	41.034	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	41	LYS	1	0.879	0.941	42.669	0.057	0.057	0.000	0.000	0.000	0.000
53	A	42	LEU	0	0.064	0.038	39.822	0.000	0.000	0.000	0.000	0.000	0.000
54	A	43	ILE	0	-0.001	0.000	37.800	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	44	SER	0	-0.104	-0.054	41.379	0.002	0.002	0.000	0.000	0.000	0.000
56	A	45	GLU	-1	-0.893	-0.935	44.576	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	46	ASN	0	-0.069	-0.039	42.314	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	47	LYS	1	0.936	0.970	41.558	0.077	0.077	0.000	0.000	0.000	0.000
59	A	48	LYS	1	0.808	0.913	36.283	0.113	0.113	0.000	0.000	0.000	0.000
60	A	49	VAL	0	-0.006	-0.001	36.977	0.001	0.001	0.000	0.000	0.000	0.000
61	A	50	ILE	0	0.012	0.016	32.404	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	51	ILE	0	-0.027	-0.015	32.811	0.009	0.009	0.000	0.000	0.000	0.000
63	A	52	THR	0	-0.045	-0.039	29.327	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	53	GLY	0	0.057	0.031	29.794	0.014	0.014	0.000	0.000	0.000	0.000
65	A	54	ALA	0	0.013	-0.019	29.270	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	55	PRO	0	-0.052	-0.024	27.980	0.012	0.012	0.000	0.000	0.000	0.000
67	A	56	ALA	0	0.050	0.017	30.836	0.011	0.011	0.000	0.000	0.000	0.000
68	A	57	ALA	0	0.063	0.041	34.199	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	58	PHE	0	-0.014	-0.019	36.849	0.001	0.001	0.000	0.000	0.000	0.000
70	A	59	SER	0	-0.037	-0.011	32.464	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	60	PRO	0	0.037	0.008	31.045	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	61	THR	0	0.011	-0.011	26.003	0.008	0.008	0.000	0.000	0.000	0.000
73	A	62	CYS	0	-0.048	0.003	29.450	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	63	THR	0	0.006	0.004	31.376	0.005	0.005	0.000	0.000	0.000	0.000
75	A	64	VAL	0	-0.023	-0.010	32.053	0.007	0.007	0.000	0.000	0.000	0.000
76	A	65	SER	0	-0.022	-0.012	27.649	0.000	0.000	0.000	0.000	0.000	0.000
77	A	66	HIS	0	0.018	0.032	28.448	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	67	ILE	0	0.015	0.011	29.967	0.004	0.004	0.000	0.000	0.000	0.000
79	A	68	PRO	0	0.018	0.003	33.089	0.006	0.006	0.000	0.000	0.000	0.000
80	A	69	GLY	0	0.028	0.025	32.018	0.005	0.005	0.000	0.000	0.000	0.000
81	A	70	TYR	0	-0.027	-0.059	28.559	0.010	0.010	0.000	0.000	0.000	0.000
82	A	71	ILE	0	-0.021	-0.001	34.558	0.009	0.009	0.000	0.000	0.000	0.000
83	A	72	ASN	0	-0.065	-0.022	35.206	0.011	0.011	0.000	0.000	0.000	0.000
84	A	73	TYR	0	-0.027	-0.024	31.083	0.008	0.008	0.000	0.000	0.000	0.000
85	A	74	LEU	0	-0.015	0.004	36.896	0.004	0.004	0.000	0.000	0.000	0.000
86	A	75	ASP	-1	-0.810	-0.892	39.232	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	76	GLU	-1	-0.837	-0.915	36.488	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	77	LEU	0	-0.028	-0.025	34.014	0.000	0.000	0.000	0.000	0.000	0.000
89	A	78	VAL	0	-0.013	0.000	38.071	0.003	0.003	0.000	0.000	0.000	0.000
90	A	79	LYS	1	0.787	0.874	41.640	0.097	0.097	0.000	0.000	0.000	0.000
91	A	80	GLU	-1	-0.918	-0.959	39.395	-0.102	-0.102	0.000	0.000	0.000	0.000
92	A	81	LYS	1	0.765	0.882	34.734	0.134	0.134	0.000	0.000	0.000	0.000
93	A	82	GLU	-1	-0.873	-0.923	38.024	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.032	-0.018	36.391	0.001	0.001	0.000	0.000	0.000	0.000
95	A	84	ASP	-1	-0.796	-0.889	39.479	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	85	GLN	0	-0.061	-0.026	40.278	0.004	0.004	0.000	0.000	0.000	0.000
97	A	86	VAL	0	0.023	0.016	35.547	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	87	ILE	0	-0.039	-0.026	36.609	0.005	0.005	0.000	0.000	0.000	0.000
99	A	88	VAL	0	0.040	0.028	34.611	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	89	VAL	0	-0.023	-0.012	33.537	0.010	0.010	0.000	0.000	0.000	0.000
101	A	90	THR	0	-0.003	-0.027	33.708	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	91	VAL	0	0.038	0.014	34.269	0.006	0.006	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.835	-0.864	36.977	-0.111	-0.111	0.000	0.000	0.000	0.000
104	A	93	ASN	0	0.023	0.026	39.617	0.003	0.003	0.000	0.000	0.000	0.000
105	A	94	PRO	0	0.080	0.030	43.124	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	95	PHE	0	0.025	0.006	44.625	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	96	ALA	0	-0.020	-0.007	42.346	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	97	ASN	0	0.049	0.005	38.812	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	98	GLN	0	-0.052	-0.013	41.923	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	99	ALA	0	0.013	0.000	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	100	TRP	0	-0.010	-0.001	34.159	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	101	ALA	0	0.053	0.032	41.157	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	102	LYS	1	0.863	0.921	42.105	0.076	0.076	0.000	0.000	0.000	0.000
114	A	103	SER	0	-0.122	-0.066	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	104	LEU	0	-0.008	-0.005	36.851	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	105	GLY	0	0.001	0.008	40.673	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	106	VAL	0	-0.021	-0.011	41.685	0.004	0.004	0.000	0.000	0.000	0.000
118	A	107	LYS	1	0.889	0.942	44.216	0.096	0.096	0.000	0.000	0.000	0.000
119	A	108	ASP	-1	-0.812	-0.893	46.646	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	109	THR	0	0.029	0.024	44.891	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.063	-0.036	45.868	0.000	0.000	0.000	0.000	0.000	0.000
122	A	111	HIS	0	0.009	-0.016	42.714	0.003	0.003	0.000	0.000	0.000	0.000
123	A	112	ILE	0	-0.001	0.015	38.309	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	113	LYS	1	0.807	0.892	40.413	0.094	0.094	0.000	0.000	0.000	0.000
125	A	114	PHE	0	0.019	0.000	37.982	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	115	ALA	0	0.004	0.008	38.205	0.006	0.006	0.000	0.000	0.000	0.000
127	A	116	SER	0	-0.005	-0.033	38.314	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	117	ASP	-1	-0.738	-0.853	35.462	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	118	PRO	0	0.018	-0.004	37.984	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	119	GLY	0	0.000	-0.001	38.281	0.002	0.002	0.000	0.000	0.000	0.000
131	A	120	CYS	0	-0.099	-0.039	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.005	0.017	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	122	PHE	0	0.019	0.000	34.202	0.000	0.000	0.000	0.000	0.000	0.000
134	A	123	THR	0	-0.007	-0.029	30.323	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	124	LYS	1	0.854	0.929	30.443	0.080	0.080	0.000	0.000	0.000	0.000
136	A	125	SER	0	-0.109	-0.049	30.855	0.001	0.001	0.000	0.000	0.000	0.000
137	A	126	ILE	0	-0.024	-0.005	29.752	0.003	0.003	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.029	0.028	26.717	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	128	PHE	0	-0.009	-0.016	24.443	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	129	GLU	-1	-0.862	-0.943	26.051	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	130	LEU	0	0.016	0.005	24.701	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	131	ALA	0	-0.013	-0.002	27.071	0.012	0.012	0.000	0.000	0.000	0.000
143	A	132	VAL	0	-0.032	-0.021	27.724	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	133	GLY	0	0.031	0.019	30.163	0.000	0.000	0.000	0.000	0.000	0.000
145	A	134	ASP	-1	-0.919	-0.957	32.190	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	135	GLY	0	-0.019	-0.003	33.659	0.004	0.004	0.000	0.000	0.000	0.000
147	A	136	VAL	0	-0.028	-0.012	34.641	0.000	0.000	0.000	0.000	0.000	0.000
148	A	137	TYR	0	0.022	-0.010	29.525	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	138	TRP	0	0.017	0.011	30.735	0.002	0.002	0.000	0.000	0.000	0.000
150	A	139	SER	0	0.047	0.005	29.723	0.003	0.003	0.000	0.000	0.000	0.000
151	A	140	GLY	0	0.023	0.020	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	141	ARG	1	0.807	0.879	24.773	0.262	0.262	0.000	0.000	0.000	0.000
153	A	142	TRP	0	0.001	0.001	24.570	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	143	ALA	0	0.004	0.021	26.183	0.011	0.011	0.000	0.000	0.000	0.000
155	A	144	MET	0	-0.023	-0.010	27.050	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	145	VAL	0	0.022	0.024	29.556	0.003	0.003	0.000	0.000	0.000	0.000
157	A	146	VAL	0	-0.010	-0.005	31.888	0.002	0.002	0.000	0.000	0.000	0.000
158	A	147	GLU	-1	-0.773	-0.877	33.754	-0.126	-0.126	0.000	0.000	0.000	0.000
159	A	148	ASN	0	-0.057	-0.037	36.750	0.007	0.007	0.000	0.000	0.000	0.000
160	A	149	GLY	0	0.039	0.027	38.632	0.005	0.005	0.000	0.000	0.000	0.000
161	A	150	ILE	0	-0.067	-0.035	32.889	0.002	0.002	0.000	0.000	0.000	0.000
162	A	151	VAL	0	0.016	0.016	29.310	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	152	THR	0	-0.018	-0.032	30.138	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	153	TYR	0	-0.024	-0.036	23.224	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	154	ALA	0	0.009	-0.004	25.567	0.015	0.015	0.000	0.000	0.000	0.000
166	A	155	ALA	0	0.015	0.018	21.540	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	156	LYS	1	0.823	0.907	21.775	0.221	0.221	0.000	0.000	0.000	0.000
168	A	157	GLU	-1	-0.745	-0.825	20.118	-0.432	-0.432	0.000	0.000	0.000	0.000
169	A	158	THR	0	-0.004	-0.001	14.984	0.010	0.010	0.000	0.000	0.000	0.000
170	A	159	ASN	0	-0.052	-0.034	15.757	0.054	0.054	0.000	0.000	0.000	0.000
171	A	160	PRO	0	0.009	0.012	19.827	0.006	0.006	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.003	0.014	23.352	0.020	0.020	0.000	0.000	0.000	0.000
173	A	162	THR	0	-0.039	-0.036	20.399	0.026	0.026	0.000	0.000	0.000	0.000
174	A	163	ASP	-1	-0.812	-0.885	18.348	-0.514	-0.514	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.018	-0.031	21.624	0.039	0.039	0.000	0.000	0.000	0.000
176	A	165	THR	0	0.001	-0.006	18.033	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	166	VAL	0	0.003	0.023	19.140	0.027	0.027	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.028	-0.046	21.864	0.038	0.038	0.000	0.000	0.000	0.000
179	A	168	SER	0	0.020	0.025	23.931	0.031	0.031	0.000	0.000	0.000	0.000
180	A	169	VAL	0	0.029	0.021	26.419	0.003	0.003	0.000	0.000	0.000	0.000
181	A	170	GLU	-1	-0.812	-0.906	26.209	-0.235	-0.235	0.000	0.000	0.000	0.000
182	A	171	SER	0	-0.035	-0.032	22.736	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	172	VAL	0	-0.010	0.005	25.165	0.006	0.006	0.000	0.000	0.000	0.000
184	A	173	LEU	0	0.034	0.012	28.347	0.010	0.010	0.000	0.000	0.000	0.000
185	A	174	ALA	0	-0.061	-0.025	25.268	0.011	0.011	0.000	0.000	0.000	0.000
186	A	175	HIS	1	0.767	0.870	23.051	0.264	0.264	0.000	0.000	0.000	0.000
187	A	176	LEU	0	0.029	0.040	28.178	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:GLY)