FMO DATABASE

FMODB ID: 17V6Z

Calculation Name: 1WLG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLG

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J1

Base Structure: X-ray

Registration Date: 2023-06-26

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3220305.396331
FMO2-HF: Nuclear repulsion	3112309.520284
FMO2-HF: Total energy	-107995.876047
FMO2-MP2: Total energy	-108311.130549

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:71:GLY)

Summations of interaction energy for fragment #1(A:71: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.
-26.178	-23.951	10.941	-6.881	-6.285	-0.063

Interaction energy analysis for fragmet #1(A:71:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / 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	73	ASP	-1	-0.856	-0.933	3.823	-0.103	1.477	-0.012	-0.801	-0.767	0.005
4	A	74	VAL	0	-0.035	-0.011	6.749	0.148	0.148	0.000	0.000	0.000	0.000
5	A	75	ALA	0	0.010	0.004	10.043	0.259	0.259	0.000	0.000	0.000	0.000
6	A	76	ILE	0	-0.046	-0.010	12.037	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	77	SER	0	-0.028	-0.018	15.761	0.054	0.054	0.000	0.000	0.000	0.000
8	A	78	GLN	0	0.017	0.012	18.821	0.059	0.059	0.000	0.000	0.000	0.000
9	A	79	ASN	0	0.025	-0.001	20.437	0.017	0.017	0.000	0.000	0.000	0.000
10	A	80	GLY	0	0.036	0.026	20.582	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.111	-0.043	17.980	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	82	PHE	0	0.091	0.031	12.121	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	83	ARG	1	0.963	0.977	15.829	0.153	0.153	0.000	0.000	0.000	0.000
14	A	84	LEU	0	-0.024	-0.007	12.607	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	85	VAL	0	0.019	0.008	15.949	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	86	ASP	-1	-0.747	-0.850	16.259	0.202	0.202	0.000	0.000	0.000	0.000
17	A	87	SER	0	0.019	-0.005	18.148	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	88	ASN	0	-0.063	-0.035	19.302	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	89	GLY	0	-0.020	0.004	21.141	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	90	SER	0	-0.065	-0.045	22.249	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	91	VAL	0	-0.070	-0.032	20.485	0.008	0.008	0.000	0.000	0.000	0.000
22	A	92	PHE	0	-0.030	-0.010	17.983	0.003	0.003	0.000	0.000	0.000	0.000
23	A	93	TYR	0	0.013	-0.002	18.035	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	94	SER	0	0.008	-0.037	14.368	0.029	0.029	0.000	0.000	0.000	0.000
25	A	95	ARG	1	0.915	0.966	15.336	0.135	0.135	0.000	0.000	0.000	0.000
26	A	96	ASN	0	0.000	0.012	11.215	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	97	GLY	0	0.045	0.016	9.690	0.054	0.054	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.071	-0.039	5.952	-0.299	-0.299	0.000	0.000	0.000	0.000
29	A	99	PHE	0	-0.007	-0.002	4.627	0.610	0.710	-0.001	-0.024	-0.074	0.000
30	A	100	LYS	1	0.980	0.990	2.572	-7.855	-6.375	1.851	-1.760	-1.571	-0.013
31	A	101	LEU	0	0.008	0.016	3.688	-1.122	-1.065	0.008	-0.006	-0.059	0.000
32	A	102	ASP	-1	-0.820	-0.903	6.111	1.341	1.341	0.000	0.000	0.000	0.000
33	A	103	GLU	-1	-0.939	-0.983	9.147	0.651	0.651	0.000	0.000	0.000	0.000
34	A	104	ASN	0	-0.094	-0.044	12.160	-0.193	-0.193	0.000	0.000	0.000	0.000
35	A	105	ARG	1	0.850	0.936	8.708	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	106	ASN	0	0.013	-0.005	11.331	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	107	LEU	0	0.010	0.013	6.393	0.163	0.163	0.000	0.000	0.000	0.000
38	A	108	VAL	0	0.007	0.000	7.276	-0.107	-0.107	0.000	0.000	0.000	0.000
39	A	109	ASN	0	0.051	0.009	6.858	0.281	0.281	0.000	0.000	0.000	0.000
40	A	110	MET	0	-0.031	-0.027	8.949	0.225	0.225	0.000	0.000	0.000	0.000
41	A	111	GLN	0	-0.055	-0.051	9.814	0.069	0.069	0.000	0.000	0.000	0.000
42	A	112	GLY	0	0.003	0.015	11.216	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	113	MET	0	-0.051	-0.002	12.230	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	114	GLN	0	0.023	0.005	11.565	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	115	LEU	0	0.008	0.005	10.109	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	116	THR	0	-0.077	-0.037	12.668	0.010	0.010	0.000	0.000	0.000	0.000
47	A	117	GLY	0	0.028	-0.015	16.003	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	118	TYR	0	-0.022	0.006	17.880	0.039	0.039	0.000	0.000	0.000	0.000
49	A	119	PRO	0	0.055	0.024	19.198	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	120	ALA	0	0.013	0.022	19.756	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.054	-0.035	21.417	0.033	0.033	0.000	0.000	0.000	0.000
52	A	122	GLY	0	0.047	0.025	24.760	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	123	THR	0	-0.061	-0.005	25.661	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	124	PRO	0	0.052	-0.014	25.315	0.015	0.015	0.000	0.000	0.000	0.000
55	A	125	PRO	0	-0.002	0.010	21.550	0.009	0.009	0.000	0.000	0.000	0.000
56	A	126	THR	0	-0.051	-0.022	23.448	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	127	ILE	0	0.021	0.019	19.445	0.011	0.011	0.000	0.000	0.000	0.000
58	A	128	GLN	0	0.032	0.017	23.489	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	129	GLN	0	0.021	-0.003	26.015	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	130	GLY	0	-0.043	-0.023	28.276	0.006	0.006	0.000	0.000	0.000	0.000
61	A	131	ALA	0	-0.032	0.004	24.437	0.014	0.014	0.000	0.000	0.000	0.000
62	A	132	ASN	0	0.020	0.002	25.198	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	133	PRO	0	-0.041	-0.020	20.364	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	134	ALA	0	0.012	0.003	19.702	0.034	0.034	0.000	0.000	0.000	0.000
65	A	135	PRO	0	0.023	0.004	15.429	-0.052	-0.052	0.000	0.000	0.000	0.000
66	A	136	ILE	0	-0.001	0.012	11.918	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	137	THR	0	-0.003	-0.005	13.066	0.074	0.074	0.000	0.000	0.000	0.000
68	A	138	ILE	0	-0.005	0.006	8.196	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	139	PRO	0	0.019	0.004	11.656	0.083	0.083	0.000	0.000	0.000	0.000
70	A	140	ASN	0	0.009	-0.005	12.980	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	141	THR	0	-0.039	-0.010	14.361	0.012	0.012	0.000	0.000	0.000	0.000
72	A	142	LEU	0	0.015	0.011	17.715	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	143	MET	0	-0.041	0.020	19.779	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	144	ALA	0	-0.011	-0.015	21.145	0.014	0.014	0.000	0.000	0.000	0.000
75	A	145	ALA	0	0.029	0.022	24.879	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.824	0.923	27.512	0.164	0.164	0.000	0.000	0.000	0.000
77	A	147	SER	0	0.004	0.000	29.849	0.000	0.000	0.000	0.000	0.000	0.000
78	A	148	THR	0	0.011	-0.010	33.545	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	149	THR	0	0.017	0.004	35.368	0.005	0.005	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.051	-0.030	37.039	0.003	0.003	0.000	0.000	0.000	0.000
81	A	151	ALA	0	0.015	-0.004	37.482	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	152	SER	0	-0.049	-0.017	39.541	0.003	0.003	0.000	0.000	0.000	0.000
83	A	153	MET	0	0.018	0.005	41.217	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	154	GLN	0	-0.037	-0.002	43.776	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.023	-0.032	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	156	ASN	0	0.013	0.010	48.569	0.003	0.003	0.000	0.000	0.000	0.000
87	A	157	LEU	0	-0.003	-0.008	51.454	0.001	0.001	0.000	0.000	0.000	0.000
88	A	158	ASN	0	0.031	0.011	54.542	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	159	SER	0	0.007	-0.005	57.706	0.003	0.003	0.000	0.000	0.000	0.000
90	A	160	THR	0	-0.055	-0.043	60.866	0.002	0.002	0.000	0.000	0.000	0.000
91	A	161	ASP	-1	-0.787	-0.861	58.385	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	162	PRO	0	-0.015	0.010	61.134	0.001	0.001	0.000	0.000	0.000	0.000
93	A	163	VAL	0	0.024	0.011	62.032	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	164	PRO	0	-0.043	-0.014	60.028	0.001	0.001	0.000	0.000	0.000	0.000
95	A	165	SER	0	0.001	0.001	63.141	0.001	0.001	0.000	0.000	0.000	0.000
96	A	166	LYS	1	0.794	0.867	62.193	0.034	0.034	0.000	0.000	0.000	0.000
97	A	167	THR	0	-0.021	0.022	63.026	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	168	PRO	0	0.001	-0.031	61.536	0.001	0.001	0.000	0.000	0.000	0.000
99	A	169	PHE	0	0.007	0.003	53.113	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	170	SER	0	0.029	0.011	56.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	171	VAL	0	0.015	-0.001	51.159	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	172	SER	0	-0.046	-0.030	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	173	ASP	-1	-0.846	-0.891	54.909	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	174	ALA	0	0.001	0.002	55.185	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	175	ASP	-1	-0.850	-0.908	56.418	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	176	SER	0	0.002	-0.006	57.927	0.000	0.000	0.000	0.000	0.000	0.000
107	A	177	TYR	0	-0.048	-0.035	52.717	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	178	ASN	0	-0.012	-0.019	56.326	0.001	0.001	0.000	0.000	0.000	0.000
109	A	179	LYS	1	0.857	0.920	48.906	0.068	0.068	0.000	0.000	0.000	0.000
110	A	180	LYS	1	0.948	0.997	46.579	0.060	0.060	0.000	0.000	0.000	0.000
111	A	181	GLY	0	-0.007	-0.016	45.736	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	182	THR	0	-0.041	-0.031	40.707	0.004	0.004	0.000	0.000	0.000	0.000
113	A	183	VAL	0	-0.020	-0.007	38.318	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	184	THR	0	-0.003	-0.009	34.788	0.004	0.004	0.000	0.000	0.000	0.000
115	A	185	VAL	0	-0.066	-0.023	35.591	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	186	TYR	0	0.036	0.013	30.886	0.002	0.002	0.000	0.000	0.000	0.000
117	A	187	ASP	-1	-0.713	-0.825	34.128	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	188	SER	0	-0.019	-0.042	32.180	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	189	GLN	0	-0.016	0.008	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	190	GLY	0	0.007	-0.003	29.622	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	191	ASN	0	-0.085	-0.040	30.646	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	192	ALA	0	0.022	0.006	33.197	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	193	HIS	1	0.759	0.832	34.712	0.073	0.073	0.000	0.000	0.000	0.000
124	A	194	ASP	-1	-0.828	-0.897	37.923	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	195	MET	0	-0.035	0.015	40.053	0.008	0.008	0.000	0.000	0.000	0.000
126	A	196	ASN	0	-0.010	-0.008	42.679	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	197	VAL	0	0.005	-0.002	45.042	0.003	0.003	0.000	0.000	0.000	0.000
128	A	198	TYR	0	-0.017	-0.019	47.811	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	PHE	0	0.006	0.003	48.438	0.000	0.000	0.000	0.000	0.000	0.000
130	A	200	VAL	0	0.038	0.008	53.756	0.001	0.001	0.000	0.000	0.000	0.000
131	A	201	LYS	1	0.860	0.945	57.504	0.047	0.047	0.000	0.000	0.000	0.000
132	A	202	THR	0	-0.021	-0.025	59.983	0.002	0.002	0.000	0.000	0.000	0.000
133	A	203	LYS	1	0.859	0.925	62.672	0.043	0.043	0.000	0.000	0.000	0.000
134	A	204	ASP	-1	-0.886	-0.941	63.205	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	205	ASN	0	-0.022	-0.006	60.992	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	206	GLU	-1	-0.765	-0.866	59.666	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	207	TRP	0	-0.008	-0.024	56.024	0.001	0.001	0.000	0.000	0.000	0.000
138	A	208	ALA	0	-0.009	0.014	56.301	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	209	VAL	0	0.013	-0.001	50.184	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	210	TYR	0	0.009	0.014	52.325	0.001	0.001	0.000	0.000	0.000	0.000
141	A	211	THR	0	0.039	0.016	47.059	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	212	HIS	0	0.014	0.000	47.171	0.003	0.003	0.000	0.000	0.000	0.000
143	A	213	ASP	-1	-0.700	-0.843	42.115	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	214	SER	0	-0.107	-0.076	43.044	0.004	0.004	0.000	0.000	0.000	0.000
145	A	215	SER	0	0.033	0.033	39.704	0.000	0.000	0.000	0.000	0.000	0.000
146	A	216	ASP	-1	-0.807	-0.892	41.625	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	217	PRO	0	-0.036	-0.024	43.920	0.001	0.001	0.000	0.000	0.000	0.000
148	A	218	ALA	0	-0.030	-0.009	46.690	0.002	0.002	0.000	0.000	0.000	0.000
149	A	219	ALA	0	-0.010	0.010	46.934	0.001	0.001	0.000	0.000	0.000	0.000
150	A	220	THR	0	-0.016	-0.012	48.941	0.001	0.001	0.000	0.000	0.000	0.000
151	A	221	ALA	0	-0.001	-0.005	51.770	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	222	PRO	0	-0.014	0.006	51.659	0.001	0.001	0.000	0.000	0.000	0.000
153	A	223	THR	0	0.015	-0.004	54.012	0.000	0.000	0.000	0.000	0.000	0.000
154	A	224	THR	0	-0.021	-0.015	55.843	0.001	0.001	0.000	0.000	0.000	0.000
155	A	225	ALA	0	-0.054	-0.015	55.022	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	SER	0	-0.002	-0.016	50.057	0.002	0.002	0.000	0.000	0.000	0.000
157	A	227	THR	0	-0.027	-0.030	51.197	0.000	0.000	0.000	0.000	0.000	0.000
158	A	228	THR	0	-0.015	-0.014	53.914	0.002	0.002	0.000	0.000	0.000	0.000
159	A	229	LEU	0	-0.052	-0.006	51.347	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	230	LYS	1	0.882	0.936	55.513	0.048	0.048	0.000	0.000	0.000	0.000
161	A	231	PHE	0	-0.013	-0.010	53.510	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	232	ASN	0	0.035	0.007	58.607	0.002	0.002	0.000	0.000	0.000	0.000
163	A	233	GLU	-1	-0.924	-0.972	61.143	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	234	ASN	0	-0.072	-0.028	59.902	0.000	0.000	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.021	0.026	58.198	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	236	ILE	0	-0.007	-0.005	54.262	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	237	LEU	0	-0.049	-0.020	50.903	0.003	0.003	0.000	0.000	0.000	0.000
168	A	238	GLU	-1	-0.889	-0.938	54.712	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	239	SER	0	-0.027	-0.029	55.503	0.001	0.001	0.000	0.000	0.000	0.000
170	A	240	GLY	0	0.065	0.033	54.246	0.000	0.000	0.000	0.000	0.000	0.000
171	A	241	GLY	0	0.007	0.011	50.808	0.000	0.000	0.000	0.000	0.000	0.000
172	A	242	THR	0	-0.041	-0.018	46.432	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	243	VAL	0	0.019	0.018	47.517	0.004	0.004	0.000	0.000	0.000	0.000
174	A	244	ASN	0	-0.028	-0.011	45.775	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	245	ILE	0	-0.006	0.000	44.195	0.004	0.004	0.000	0.000	0.000	0.000
176	A	246	THR	0	-0.020	-0.018	43.738	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	247	THR	0	-0.074	-0.044	39.814	0.000	0.000	0.000	0.000	0.000	0.000
178	A	248	GLY	0	0.031	0.020	43.062	0.003	0.003	0.000	0.000	0.000	0.000
179	A	249	THR	0	-0.103	-0.054	40.923	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	250	ILE	0	0.067	0.018	37.161	0.002	0.002	0.000	0.000	0.000	0.000
181	A	251	ASN	0	-0.033	-0.016	35.216	0.003	0.003	0.000	0.000	0.000	0.000
182	A	252	GLY	0	0.004	0.005	37.681	0.002	0.002	0.000	0.000	0.000	0.000
183	A	253	ALA	0	-0.031	0.010	35.960	0.001	0.001	0.000	0.000	0.000	0.000
184	A	254	THR	0	-0.019	-0.026	37.410	0.001	0.001	0.000	0.000	0.000	0.000
185	A	255	ALA	0	0.013	0.008	38.127	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	256	ALA	0	0.006	0.011	37.402	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	257	THR	0	-0.004	-0.009	39.117	0.005	0.005	0.000	0.000	0.000	0.000
188	A	258	PHE	0	-0.035	-0.013	39.393	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	259	SER	0	0.008	0.018	41.251	0.005	0.005	0.000	0.000	0.000	0.000
190	A	260	LEU	0	0.011	0.003	42.065	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	261	SER	0	-0.008	-0.014	43.620	0.005	0.005	0.000	0.000	0.000	0.000
192	A	262	PHE	0	0.054	0.013	44.802	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	263	LEU	0	0.022	0.010	44.950	0.002	0.002	0.000	0.000	0.000	0.000
194	A	264	ASN	0	-0.015	-0.012	44.689	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	265	SER	0	0.006	0.008	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	266	MET	0	-0.061	-0.022	49.887	0.000	0.000	0.000	0.000	0.000	0.000
197	A	267	GLN	0	-0.020	-0.009	53.221	0.001	0.001	0.000	0.000	0.000	0.000
198	A	268	GLN	0	0.012	0.003	52.837	0.002	0.002	0.000	0.000	0.000	0.000
199	A	269	ASN	0	0.043	0.002	57.215	0.002	0.002	0.000	0.000	0.000	0.000
200	A	270	THR	0	-0.017	-0.007	59.395	0.002	0.002	0.000	0.000	0.000	0.000
201	A	271	GLY	0	0.053	0.038	56.162	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	272	ALA	0	-0.022	-0.003	53.770	0.003	0.003	0.000	0.000	0.000	0.000
203	A	273	ASN	0	0.019	-0.005	52.886	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	274	ASN	0	-0.024	-0.017	46.906	0.001	0.001	0.000	0.000	0.000	0.000
205	A	275	ILE	0	0.010	0.017	43.617	0.000	0.000	0.000	0.000	0.000	0.000
206	A	276	VAL	0	-0.033	-0.005	43.652	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	277	ALA	0	0.034	0.015	40.364	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	278	THR	0	-0.014	-0.008	39.155	0.005	0.005	0.000	0.000	0.000	0.000
209	A	279	ASN	0	0.008	0.009	34.251	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	280	GLN	0	0.038	0.012	32.095	0.018	0.018	0.000	0.000	0.000	0.000
211	A	281	ASN	0	0.011	0.022	32.548	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	282	GLY	0	0.072	0.046	31.411	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	283	TYR	0	-0.006	0.002	25.843	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	284	LYS	1	0.928	0.973	23.251	0.197	0.197	0.000	0.000	0.000	0.000
215	A	285	PRO	0	0.052	0.026	24.289	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	286	GLY	0	-0.007	-0.005	20.994	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	287	ASP	-1	-0.845	-0.895	17.796	-0.144	-0.144	0.000	0.000	0.000	0.000
218	A	288	LEU	0	-0.043	-0.015	11.174	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	289	VAL	0	0.010	0.008	13.678	0.040	0.040	0.000	0.000	0.000	0.000
220	A	290	SER	0	-0.045	-0.023	9.985	-0.081	-0.081	0.000	0.000	0.000	0.000
221	A	291	TYR	0	-0.014	-0.023	3.721	1.335	1.448	-0.001	-0.018	-0.093	0.000
222	A	292	GLN	0	0.005	-0.001	8.910	-0.477	-0.477	0.000	0.000	0.000	0.000
223	A	293	ILE	0	-0.025	-0.001	8.669	0.269	0.269	0.000	0.000	0.000	0.000
224	A	294	ASN	0	0.063	0.025	11.586	-0.153	-0.153	0.000	0.000	0.000	0.000
225	A	295	ASN	0	0.066	0.026	15.021	0.039	0.039	0.000	0.000	0.000	0.000
226	A	296	ASP	-1	-0.830	-0.914	16.971	-0.514	-0.514	0.000	0.000	0.000	0.000
227	A	297	GLY	0	0.017	0.011	14.965	0.068	0.068	0.000	0.000	0.000	0.000
228	A	298	THR	0	-0.047	-0.017	15.375	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	299	VAL	0	0.008	0.008	11.139	-0.130	-0.130	0.000	0.000	0.000	0.000
230	A	300	VAL	0	-0.012	-0.005	13.164	0.152	0.152	0.000	0.000	0.000	0.000
231	A	301	GLY	0	0.018	0.014	12.763	-0.184	-0.184	0.000	0.000	0.000	0.000
232	A	302	ASN	0	0.011	-0.013	13.250	0.151	0.151	0.000	0.000	0.000	0.000
233	A	303	TYR	0	0.024	0.001	15.000	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	304	SER	0	0.027	-0.011	17.709	0.001	0.001	0.000	0.000	0.000	0.000
235	A	305	ASN	0	-0.108	-0.084	19.718	0.002	0.002	0.000	0.000	0.000	0.000
236	A	306	GLU	-1	-0.893	-0.946	21.213	-0.324	-0.324	0.000	0.000	0.000	0.000
237	A	307	GLN	0	-0.049	-0.002	21.234	0.013	0.013	0.000	0.000	0.000	0.000
238	A	308	GLU	-1	-0.892	-0.955	18.026	-0.479	-0.479	0.000	0.000	0.000	0.000
239	A	309	GLN	0	-0.055	-0.041	17.823	0.089	0.089	0.000	0.000	0.000	0.000
240	A	310	VAL	0	-0.049	-0.016	17.089	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	311	LEU	0	-0.004	-0.019	13.059	0.053	0.053	0.000	0.000	0.000	0.000
242	A	312	GLY	0	0.023	0.006	16.612	0.056	0.056	0.000	0.000	0.000	0.000
243	A	313	GLN	0	-0.065	-0.041	16.766	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	314	ILE	0	-0.024	-0.002	11.635	0.071	0.071	0.000	0.000	0.000	0.000
245	A	315	VAL	0	-0.040	-0.008	15.983	0.015	0.015	0.000	0.000	0.000	0.000
246	A	316	LEU	0	-0.039	-0.017	16.475	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	317	ALA	0	-0.007	-0.008	19.564	0.028	0.028	0.000	0.000	0.000	0.000
248	A	318	ASN	0	0.016	-0.017	22.098	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	319	PHE	0	-0.011	0.006	22.698	0.011	0.011	0.000	0.000	0.000	0.000
250	A	320	ALA	0	-0.012	0.002	27.549	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	321	ASN	0	-0.023	-0.020	30.449	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	322	ASN	0	0.018	-0.016	25.228	0.008	0.008	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.915	-0.940	27.215	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	324	GLY	0	0.056	0.035	29.656	0.009	0.009	0.000	0.000	0.000	0.000
255	A	325	LEU	0	-0.073	-0.014	23.506	0.008	0.008	0.000	0.000	0.000	0.000
256	A	326	ALA	0	0.015	0.015	26.375	0.005	0.005	0.000	0.000	0.000	0.000
257	A	327	SER	0	0.004	0.001	22.695	0.010	0.010	0.000	0.000	0.000	0.000
258	A	328	GLN	0	-0.070	-0.054	20.421	0.015	0.015	0.000	0.000	0.000	0.000
259	A	329	GLY	0	0.019	0.025	20.798	0.027	0.027	0.000	0.000	0.000	0.000
260	A	330	ASP	-1	-0.824	-0.905	15.561	0.349	0.349	0.000	0.000	0.000	0.000
261	A	331	ASN	0	-0.075	-0.041	15.864	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	332	VAL	0	0.000	0.026	15.390	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	333	TRP	0	-0.021	-0.009	18.055	0.013	0.013	0.000	0.000	0.000	0.000
264	A	334	ALA	0	0.058	0.023	21.151	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	335	ALA	0	-0.024	-0.009	23.850	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	336	THR	0	-0.008	-0.026	26.553	0.011	0.011	0.000	0.000	0.000	0.000
267	A	337	GLN	0	-0.021	-0.024	30.129	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	338	ALA	0	0.008	0.007	32.470	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	339	SER	0	0.030	0.025	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	340	GLY	0	-0.010	0.004	30.467	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	341	VAL	0	-0.002	-0.014	28.924	0.004	0.004	0.000	0.000	0.000	0.000
272	A	342	ALA	0	0.006	0.012	24.398	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	343	LEU	0	-0.019	-0.006	26.445	0.004	0.004	0.000	0.000	0.000	0.000
274	A	344	LEU	0	0.012	-0.015	22.264	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	345	GLY	0	0.012	-0.003	22.982	0.012	0.012	0.000	0.000	0.000	0.000
276	A	346	THR	0	0.009	0.011	20.654	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	347	ALA	0	0.036	0.019	18.294	0.023	0.023	0.000	0.000	0.000	0.000
278	A	348	GLY	0	-0.031	-0.030	20.346	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	349	SER	0	-0.024	0.000	23.142	0.026	0.026	0.000	0.000	0.000	0.000
280	A	350	GLY	0	0.003	0.005	25.636	0.002	0.002	0.000	0.000	0.000	0.000
281	A	351	ASN	0	-0.055	-0.021	26.322	0.008	0.008	0.000	0.000	0.000	0.000
282	A	352	PHE	0	0.019	0.022	21.758	0.003	0.003	0.000	0.000	0.000	0.000
283	A	353	GLY	0	0.040	0.031	23.037	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	354	LYS	1	0.853	0.917	19.663	0.494	0.494	0.000	0.000	0.000	0.000
285	A	355	LEU	0	0.003	0.008	13.267	0.020	0.020	0.000	0.000	0.000	0.000
286	A	356	THR	0	-0.037	-0.027	14.669	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	357	ASN	0	-0.019	-0.022	11.809	0.194	0.194	0.000	0.000	0.000	0.000
288	A	358	GLY	0	0.026	0.029	12.148	0.105	0.105	0.000	0.000	0.000	0.000
289	A	359	ALA	0	-0.026	-0.028	7.109	-0.197	-0.197	0.000	0.000	0.000	0.000
290	A	360	LEU	0	0.024	0.014	8.064	0.367	0.367	0.000	0.000	0.000	0.000
291	A	361	GLU	-1	-0.816	-0.892	2.099	-21.663	-22.766	9.096	-4.272	-3.721	-0.055
292	A	362	ALA	0	0.007	0.004	6.378	0.788	0.788	0.000	0.000	0.000	0.000
293	A	363	SER	0	-0.021	-0.014	6.970	-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:71:GLY)