FMO DATABASE

FMODB ID: 987M2

Calculation Name: 5I32-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I32

Chain ID: A

ChEMBL ID:

UniProt ID: Q41951

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2536362.337317
FMO2-HF: Nuclear repulsion	2454443.709823
FMO2-HF: Total energy	-81918.627494
FMO2-MP2: Total energy	-82161.465609

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-3.677	0.223	6.092	-5.112	-4.879	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.008

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	3	GLY	0	0.029	0.012	3.846	-0.218	0.500	-0.002	-0.295	-0.421	0.001
4	A	4	VAL	0	-0.016	-0.013	6.284	0.512	0.512	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.039	0.031	9.647	0.128	0.128	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.025	-0.001	12.122	0.071	0.071	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.063	0.026	15.656	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.020	-0.017	17.646	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.050	0.009	21.272	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.891	-0.937	24.478	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.827	-0.910	19.529	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.034	-0.007	20.672	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.009	0.016	23.034	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.008	0.018	23.751	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.008	-0.020	26.559	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.008	0.018	23.685	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.051	0.006	22.474	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	0.003	24.061	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.881	0.935	27.142	0.064	0.064	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.029	0.029	22.504	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.021	-0.047	22.290	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.005	0.008	26.156	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.028	0.013	25.764	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.703	-0.805	22.304	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.033	0.009	25.813	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.008	-0.008	29.197	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.009	-0.021	26.729	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.024	-0.042	26.528	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.040	-0.001	28.531	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.012	31.825	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.014	-0.009	27.103	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.007	-0.006	29.815	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.008	0.001	32.270	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.043	0.011	34.190	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.038	0.015	33.070	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.005	33.751	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.055	0.022	36.098	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.064	-0.044	36.585	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.014	0.009	37.432	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.010	0.007	39.432	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.023	-0.010	42.011	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.018	-0.024	41.978	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.033	0.038	43.615	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.939	0.961	45.492	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.082	-0.045	45.599	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.047	-0.032	46.646	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.080	-0.029	49.356	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.938	-0.982	46.674	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.003	0.021	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.019	0.002	44.244	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	0.004	37.666	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.790	-0.891	42.148	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.002	-0.014	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.002	-0.005	40.229	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.061	0.026	41.053	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.043	-0.013	34.503	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.009	-0.010	36.152	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.009	0.000	36.628	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.016	0.009	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.005	0.017	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.007	-0.006	32.082	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.070	-0.013	33.413	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.012	0.007	29.955	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.021	0.020	28.606	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.020	-0.028	28.967	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.019	0.014	30.889	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.013	-0.001	23.704	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.015	0.009	26.296	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.011	-0.002	26.992	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.005	0.009	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.016	0.018	21.629	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.017	-0.012	24.007	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.060	-0.033	25.944	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.055	0.034	24.534	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.003	0.004	21.372	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.046	-0.028	21.134	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.052	-0.026	23.454	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.037	-0.046	21.459	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	0.025	18.398	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.045	-0.017	19.366	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	HIS	0	0.023	0.010	16.323	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.025	-0.016	20.222	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.015	-0.012	20.722	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.054	0.034	19.896	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.028	0.014	18.015	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.015	0.004	16.137	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.015	-0.005	14.956	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.041	-0.012	14.716	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.051	0.026	11.993	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.008	0.002	10.263	-0.122	-0.122	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.001	0.009	10.129	-0.133	-0.133	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.060	-0.038	8.485	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.019	0.026	5.710	-0.309	-0.309	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.024	-0.003	6.539	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.074	-0.047	6.823	0.461	0.461	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.038	-0.016	10.452	0.141	0.141	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.006	-0.006	12.798	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.029	0.009	14.166	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.042	-0.008	16.353	0.044	0.044	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.012	0.012	18.066	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.036	0.013	17.583	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.002	0.003	18.484	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	-0.003	21.525	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.017	-0.033	19.615	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	TRP	0	-0.040	-0.011	18.712	0.021	0.021	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.011	-0.001	23.228	0.018	0.018	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.005	0.005	25.612	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.009	-0.033	20.786	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.006	-0.005	26.014	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.006	0.012	28.594	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.022	0.012	30.120	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.018	-0.047	29.552	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.016	-0.016	31.577	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.010	-0.003	34.336	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.016	-0.002	34.238	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.018	0.006	34.581	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.024	0.011	37.521	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.026	-0.010	38.150	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.013	0.010	37.483	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.883	0.965	41.317	0.054	0.054	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.027	-0.007	43.572	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.011	-0.015	43.361	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.070	-0.053	43.304	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.012	0.001	46.401	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.002	0.000	47.626	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.022	-0.008	45.781	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.027	0.016	43.711	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.031	0.009	37.876	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.022	-0.005	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.002	-0.002	35.654	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.061	-0.021	30.316	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.009	-0.002	33.395	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.023	-0.013	31.529	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.008	0.016	34.091	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.008	-0.011	36.899	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.010	-0.001	39.368	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.064	-0.010	32.452	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.050	0.025	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.013	-0.034	31.366	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.016	0.006	27.580	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.779	-0.898	27.623	-0.089	-0.089	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.018	0.020	28.418	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.009	-0.016	23.796	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.009	-0.011	23.734	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.009	0.014	23.775	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.710	-0.853	24.052	-0.113	-0.113	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.037	0.008	18.671	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.005	0.007	19.498	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.016	0.003	20.432	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.008	-0.025	18.084	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.027	0.004	13.011	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.011	0.005	16.264	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.005	0.016	18.318	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.014	0.001	12.980	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.030	0.016	12.429	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.033	-0.020	14.189	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.008	14.808	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.024	-0.038	7.488	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.008	0.000	12.179	0.049	0.049	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.087	-0.050	13.466	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.018	-0.003	15.189	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.021	0.006	10.561	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.729	-0.840	9.756	0.481	0.481	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.007	-0.009	8.860	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.771	0.864	9.174	-0.633	-0.633	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.870	0.947	13.545	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.036	0.013	15.491	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.005	-0.008	18.703	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.024	0.013	16.818	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	0.016	18.945	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.072	-0.035	19.519	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.013	-0.007	22.305	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.029	18.966	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.020	0.002	20.840	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.000	0.010	23.327	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.003	0.003	21.251	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.016	-0.002	18.413	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.013	0.010	21.929	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.005	-0.021	25.698	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.026	0.006	21.039	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.034	0.006	23.639	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.022	0.015	25.727	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.010	-0.020	26.787	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.028	-0.013	22.659	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.011	0.003	27.137	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.019	30.175	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.018	0.009	28.701	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.040	0.003	28.168	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.007	0.008	30.300	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.019	-0.024	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.038	-0.009	31.789	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.003	-0.031	28.557	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.059	0.040	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.023	-0.012	28.136	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.035	-0.024	26.864	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.059	-0.008	22.326	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.000	-0.005	22.078	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.072	0.042	22.070	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.036	0.012	25.066	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.858	0.938	26.839	0.091	0.091	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.028	0.017	28.343	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.009	-0.004	29.101	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.017	0.015	30.946	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.004	-0.025	32.643	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.015	0.026	33.601	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.043	-0.027	34.126	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.038	-0.021	36.795	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.052	-0.019	38.794	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.021	0.000	39.569	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.865	-0.925	38.708	-0.075	-0.075	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.024	-0.008	32.258	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.037	-0.008	34.681	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.010	0.005	33.316	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.045	0.021	29.421	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.044	0.007	27.645	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.011	0.016	26.678	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.059	-0.053	25.641	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.039	-0.021	22.876	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.001	-0.014	21.994	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.033	0.020	21.180	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.021	0.002	20.307	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.008	0.000	17.871	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.008	0.014	16.279	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.020	0.011	15.628	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.026	-0.001	15.044	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.010	0.002	12.209	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.018	-0.013	10.775	-0.098	-0.098	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.006	0.000	10.753	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.010	0.004	9.039	0.055	0.055	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.024	-0.010	6.447	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.020	0.012	5.917	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.018	-0.046	7.092	0.176	0.176	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.030	0.004	4.561	0.246	0.328	-0.001	-0.027	-0.055	0.000
234	A	234	ASN	0	-0.082	-0.053	2.519	-1.359	0.060	5.351	-3.768	-3.002	-0.026
235	A	235	VAL	0	-0.049	-0.006	3.448	0.126	0.103	0.016	0.148	-0.140	0.000
236	A	236	PHE	0	-0.021	-0.013	6.687	0.144	0.144	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.065	-0.011	4.712	-0.295	-0.254	-0.001	-0.020	-0.019	0.000
238	A	238	GLY	0	0.016	0.031	2.525	-1.702	-0.039	0.729	-1.150	-1.242	-0.008

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