FMO DATABASE

FMODB ID: ZVN4N

Calculation Name: 1WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WOH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RZ04

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	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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4318988.892109
FMO2-HF: Nuclear repulsion	4206034.414861
FMO2-HF: Total energy	-112954.477248
FMO2-MP2: Total energy	-113287.56948

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-0.063	1.215	-0.006	-0.708	-0.565	0.004

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.022

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	5	ALA	0	0.054	0.023	3.836	-0.445	0.833	-0.006	-0.708	-0.565	0.004
4	A	6	HIS	0	-0.017	-0.010	6.537	0.477	0.477	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.005	0.014	9.956	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.001	-0.024	12.924	0.049	0.049	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.036	0.019	15.942	0.030	0.030	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.009	0.015	13.909	0.066	0.066	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.010	-0.006	13.551	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.001	-0.007	14.298	0.044	0.044	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.007	0.004	16.425	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.005	0.002	16.298	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.041	-0.010	17.768	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.032	0.006	16.258	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.842	0.919	10.768	0.895	0.895	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.033	0.018	13.227	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.019	-0.003	14.243	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.002	-0.001	16.189	0.006	0.006	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.030	-0.008	19.646	0.031	0.031	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.024	0.009	22.544	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.024	0.020	26.339	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.930	-0.969	28.557	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.018	-0.005	26.794	0.010	0.010	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.976	-0.982	26.178	0.037	0.037	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.038	-0.031	22.092	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.002	-0.016	22.322	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.024	-0.004	20.038	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.815	-0.893	20.201	-0.088	-0.088	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.001	-0.001	20.621	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.000	-0.002	21.167	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.023	-0.001	22.624	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.012	0.006	24.226	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.002	0.004	27.199	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.001	-0.014	28.733	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.018	0.022	31.043	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.016	-0.032	33.220	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.768	-0.886	36.900	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.009	-0.008	38.967	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.009	0.018	41.987	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.016	-0.003	39.905	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.031	-0.022	43.663	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.046	-0.022	44.827	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.818	0.921	41.372	0.113	0.113	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.038	0.020	40.361	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.030	0.003	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.074	0.042	34.332	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.812	0.926	33.477	0.099	0.099	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.033	-0.042	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.020	0.016	29.505	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.008	0.016	27.596	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.924	0.959	25.090	0.169	0.169	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.072	0.037	24.396	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.023	0.008	24.430	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.718	0.843	20.940	0.187	0.187	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.918	-0.949	19.868	-0.347	-0.347	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.002	0.001	19.841	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.003	-0.012	19.050	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.011	0.006	14.798	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.823	0.906	15.202	0.561	0.561	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.093	-0.055	17.103	0.027	0.027	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.035	0.021	11.267	0.056	0.056	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.023	0.037	13.543	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.006	-0.014	11.093	-0.106	-0.106	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.006	-0.010	13.834	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.016	-0.003	15.164	0.037	0.037	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.007	0.007	17.185	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.003	-0.008	20.248	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.873	-0.937	22.446	-0.214	-0.214	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.020	-0.008	19.466	0.022	0.022	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.882	0.947	19.278	0.180	0.180	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.001	-0.008	15.226	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.894	0.963	18.243	0.288	0.288	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.050	0.003	17.440	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.029	0.015	12.507	-0.108	-0.108	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.050	-0.030	14.623	0.047	0.047	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.007	0.020	15.940	0.034	0.034	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.017	-0.007	15.963	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.031	-0.003	16.248	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.023	0.003	17.282	0.007	0.007	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.753	-0.841	19.442	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.019	0.000	21.231	0.012	0.012	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.019	0.011	23.857	0.015	0.015	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.856	-0.922	25.408	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.001	0.002	28.906	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.006	-0.005	32.132	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.005	-0.005	34.202	0.008	0.008	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.048	-0.003	37.091	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.019	0.002	40.177	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.017	-0.018	42.153	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.904	-0.956	43.579	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.043	0.010	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.028	0.021	43.607	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.034	0.024	42.043	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.003	-0.013	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.031	0.002	39.311	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.884	-0.945	40.095	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.871	0.933	36.978	0.057	0.057	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.003	0.009	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.026	-0.028	35.380	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.916	-0.952	36.083	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.012	0.007	31.800	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.023	0.006	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.930	0.971	32.418	0.044	0.044	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.042	-0.016	31.519	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.032	0.023	26.865	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.846	0.900	28.388	0.057	0.057	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.038	-0.003	30.222	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.804	0.902	26.242	0.042	0.042	0.000	0.000	0.000	0.000
109	A	111	CYS	0	-0.044	-0.022	24.666	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.875	0.963	23.508	0.082	0.082	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.000	-0.012	25.593	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.021	0.001	25.568	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.001	-0.011	24.383	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.001	-0.016	26.885	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.004	-0.001	24.427	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.023	0.030	29.122	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.009	-0.015	31.351	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.792	-0.910	34.697	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	121	HIS	1	0.898	0.924	37.638	0.102	0.102	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.102	-0.062	39.100	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.006	-0.005	35.177	0.005	0.005	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.043	0.001	36.894	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.035	0.002	38.213	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	PRO	0	-0.025	-0.010	38.418	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.042	0.029	33.326	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.045	0.019	36.635	0.004	0.004	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.802	0.914	38.752	0.058	0.058	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.050	-0.021	35.864	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.033	-0.037	32.786	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.012	0.001	38.379	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.906	-0.921	38.576	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.008	0.006	37.126	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.012	-0.001	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.852	-0.939	42.151	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.030	0.010	38.143	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	HIS	0	-0.019	-0.025	40.277	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.021	-0.014	38.458	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.027	-0.005	36.839	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.028	-0.024	37.185	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.033	-0.004	34.245	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.694	-0.878	38.105	-0.104	-0.104	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.003	0.030	40.405	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	HIS	1	0.808	0.897	42.991	0.100	0.100	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.005	0.000	44.017	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.841	-0.921	42.743	-0.087	-0.087	0.000	0.000	0.000	0.000
146	A	148	PHE	0	-0.001	-0.018	45.711	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.012	-0.035	48.356	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.826	-0.859	50.238	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.003	-0.007	51.948	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.859	0.920	46.600	0.072	0.072	0.000	0.000	0.000	0.000
151	A	153	ASN	0	-0.048	-0.032	51.909	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.881	-0.933	53.590	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.003	0.007	49.398	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.894	0.927	50.774	0.044	0.044	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.008	-0.013	45.741	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.026	0.039	45.349	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.056	-0.006	41.958	0.007	0.007	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.021	0.026	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.037	-0.033	46.140	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.004	0.024	41.772	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.096	0.030	39.383	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.753	0.880	44.639	0.054	0.054	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.698	0.798	45.688	0.056	0.056	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.000	-0.002	42.998	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.023	-0.005	44.807	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.895	-0.908	47.409	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.044	-0.017	45.864	0.003	0.003	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.056	-0.016	42.022	0.002	0.002	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.007	0.012	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.021	-0.029	42.078	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.040	-0.016	42.457	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.025	-0.012	44.726	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	HIS	0	-0.052	-0.015	45.001	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.022	0.017	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.006	0.002	41.801	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.031	-0.032	41.698	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.016	-0.014	40.351	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.052	0.023	40.983	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.050	-0.005	42.606	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.806	0.912	40.740	0.109	0.109	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.096	0.045	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.047	-0.026	49.644	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.901	0.948	52.013	0.066	0.066	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.036	0.027	48.641	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.798	-0.884	52.407	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.007	-0.013	54.235	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.805	-0.889	55.449	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.042	0.031	51.209	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.001	-0.010	51.768	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.023	-0.011	53.241	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.008	0.012	53.819	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.004	-0.004	49.840	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.953	0.965	51.691	0.057	0.057	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.044	-0.015	53.687	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.874	0.951	49.583	0.050	0.050	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.008	0.011	51.824	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.005	0.004	47.610	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.033	-0.012	46.111	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.048	-0.024	46.392	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.001	-0.003	43.623	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.006	-0.004	45.287	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	204	MET	0	-0.019	-0.001	41.262	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.910	-0.961	45.211	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.870	-0.938	47.123	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.061	-0.034	40.978	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.083	-0.046	43.822	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.045	-0.015	45.228	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.852	-0.942	46.361	-0.073	-0.073	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.026	0.030	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.037	-0.021	42.517	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.042	0.016	43.566	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.005	0.012	41.656	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.032	-0.024	38.153	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.051	-0.037	41.336	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.037	-0.024	44.232	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.046	0.000	38.035	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	PRO	0	-0.004	-0.001	39.416	0.004	0.004	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.866	0.951	40.118	0.065	0.065	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.001	0.003	39.306	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.004	0.011	39.617	0.005	0.005	0.000	0.000	0.000	0.000
221	A	223	ASN	0	-0.016	-0.003	37.110	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.006	-0.017	35.421	0.001	0.001	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.030	-0.025	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	PHE	0	0.006	-0.016	30.998	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.035	-0.029	33.566	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.005	-0.018	31.760	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.767	-0.868	33.932	-0.126	-0.126	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.014	-0.027	32.129	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.874	-0.934	34.932	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.035	0.015	37.794	0.006	0.006	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.088	-0.054	32.681	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.810	-0.895	37.120	-0.120	-0.120	0.000	0.000	0.000	0.000
233	A	235	PRO	0	0.018	0.004	37.412	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.019	0.000	38.118	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.066	-0.032	32.941	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.032	-0.019	31.270	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.012	0.008	34.102	0.008	0.008	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.016	0.013	34.301	0.008	0.008	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.058	0.028	34.909	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	242	SER	0	0.065	0.027	37.613	0.006	0.006	0.000	0.000	0.000	0.000
241	A	243	SER	0	-0.034	-0.037	40.891	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	PRO	0	0.004	0.013	40.902	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.848	-0.929	42.483	-0.082	-0.082	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.050	-0.027	43.238	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.879	-0.939	43.806	-0.092	-0.092	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.007	-0.014	40.852	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.000	-0.004	37.000	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.025	0.012	35.680	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	251	TYR	0	0.006	-0.025	26.333	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.007	-0.018	32.117	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.017	0.014	33.104	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.086	0.049	34.367	0.005	0.005	0.000	0.000	0.000	0.000
253	A	255	MET	0	0.004	0.010	28.135	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.917	0.957	31.680	0.146	0.146	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.017	0.018	34.009	0.006	0.006	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.002	-0.005	30.693	0.006	0.006	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.017	0.009	30.534	0.004	0.004	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.013	-0.003	31.656	0.006	0.006	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.008	-0.007	34.924	0.007	0.007	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.006	-0.008	30.027	0.006	0.006	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.005	0.013	31.883	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.076	-0.028	33.061	0.011	0.011	0.000	0.000	0.000	0.000
263	A	265	ASN	0	-0.039	-0.042	34.791	0.012	0.012	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.016	0.028	33.296	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.012	-0.001	30.227	0.002	0.002	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.004	-0.011	31.047	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.014	-0.004	30.129	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.017	0.010	27.933	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.787	-0.842	30.032	-0.120	-0.120	0.000	0.000	0.000	0.000
270	A	272	LEU	0	0.024	0.016	28.443	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.023	-0.023	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.763	-0.887	34.019	-0.111	-0.111	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.001	0.019	28.934	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.023	-0.025	33.372	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.032	0.006	30.037	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.031	-0.017	32.089	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.072	-0.036	34.842	0.007	0.007	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.715	-0.795	32.542	-0.193	-0.193	0.000	0.000	0.000	0.000
279	A	281	PRO	0	-0.005	-0.004	32.411	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	282	THR	0	-0.110	-0.082	31.710	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	283	GLY	0	0.061	0.033	28.320	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.817	0.894	27.637	0.166	0.166	0.000	0.000	0.000	0.000
283	A	285	SER	0	0.015	-0.025	28.678	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.851	-0.938	26.184	-0.240	-0.240	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.047	-0.022	22.484	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.030	-0.025	24.383	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	289	MET	0	0.010	0.012	26.742	0.004	0.004	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.029	0.026	22.196	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.842	0.923	22.245	0.290	0.290	0.000	0.000	0.000	0.000
290	A	292	LEU	0	0.029	0.026	23.349	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.010	0.017	23.629	0.012	0.012	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.013	-0.006	17.833	0.017	0.017	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.805	-0.910	21.955	-0.249	-0.249	0.000	0.000	0.000	0.000
294	A	296	THR	0	0.017	-0.017	23.889	0.021	0.021	0.000	0.000	0.000	0.000
295	A	297	LEU	0	0.002	0.003	21.821	0.015	0.015	0.000	0.000	0.000	0.000
296	A	298	CYS	0	-0.098	-0.039	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.869	-0.944	22.932	-0.163	-0.163	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.013	-0.013	26.089	0.015	0.015	0.000	0.000	0.000	0.000
299	A	301	PHE	0	-0.077	-0.070	22.874	0.016	0.016	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.916	-0.944	24.056	-0.169	-0.169	0.000	0.000	0.000	0.000
301	A	303	HIS	0	-0.105	-0.042	25.969	0.018	0.018	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.013	0.020	27.125	0.009	0.009	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.044	-0.015	29.443	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)