FMO DATABASE

FMODB ID: G5JY1

Calculation Name: 5D8M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D8M

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0G3

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4887089.631049
FMO2-HF: Nuclear repulsion	4764717.924701
FMO2-HF: Total energy	-122371.706348
FMO2-MP2: Total energy	-122732.797372

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:82:ARG)

Summations of interaction energy for fragment #1(A:82:ARG)

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.
-140.777	-135.299	22.648	-12.067	-16.058	-0.12

Interaction energy analysis for fragmet #1(A:82:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.900 / q_NPA : 0.932

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	84	VAL	0	0.071	0.023	3.333	-13.009	-11.047	0.019	-0.996	-0.984	-0.002
4	A	85	ALA	0	0.024	0.023	4.874	-2.496	-2.317	-0.001	-0.010	-0.167	0.000
5	A	86	PRO	0	0.001	-0.017	2.177	0.762	1.427	1.000	-0.461	-1.205	0.001
6	A	87	LEU	0	-0.026	0.001	2.464	-17.490	-14.226	4.428	-2.428	-5.264	-0.020
7	A	88	ALA	0	-0.006	-0.016	3.256	7.150	6.505	0.239	0.799	-0.393	0.001
8	A	89	HIS	0	0.000	-0.007	6.319	2.847	2.847	0.000	0.000	0.000	0.000
9	A	90	ALA	0	-0.002	0.013	4.514	2.536	2.600	-0.001	-0.002	-0.061	0.000
10	A	91	MET	0	-0.024	0.002	6.431	3.734	3.734	0.000	0.000	0.000	0.000
11	A	92	SER	0	0.040	0.027	8.248	2.850	2.850	0.000	0.000	0.000	0.000
12	A	93	PRO	0	-0.030	-0.027	12.013	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	94	SER	0	0.009	0.007	13.428	0.466	0.466	0.000	0.000	0.000	0.000
14	A	95	VAL	0	-0.020	-0.015	16.175	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	96	LEU	0	0.023	0.030	18.103	0.213	0.213	0.000	0.000	0.000	0.000
16	A	97	VAL	0	0.003	-0.004	19.728	0.534	0.534	0.000	0.000	0.000	0.000
17	A	98	PRO	0	0.019	-0.001	23.549	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	99	ALA	0	0.062	0.027	25.597	0.082	0.082	0.000	0.000	0.000	0.000
19	A	100	GLY	0	0.046	0.028	26.624	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	101	LEU	0	-0.038	-0.029	26.727	0.162	0.162	0.000	0.000	0.000	0.000
21	A	102	ALA	0	-0.029	-0.002	23.469	-0.235	-0.235	0.000	0.000	0.000	0.000
22	A	103	GLY	0	0.004	-0.009	25.295	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	104	ILE	0	-0.075	-0.013	24.599	0.191	0.191	0.000	0.000	0.000	0.000
24	A	105	GLN	0	0.014	0.012	28.544	0.583	0.583	0.000	0.000	0.000	0.000
25	A	106	ASP	-1	-0.819	-0.911	31.099	-10.163	-10.163	0.000	0.000	0.000	0.000
26	A	107	GLY	0	0.063	0.027	33.040	0.336	0.336	0.000	0.000	0.000	0.000
27	A	108	ARG	1	0.707	0.824	30.356	10.176	10.176	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.030	0.029	34.397	0.108	0.108	0.000	0.000	0.000	0.000
29	A	110	ARG	1	0.725	0.799	38.078	7.634	7.634	0.000	0.000	0.000	0.000
30	A	111	PHE	0	0.033	0.009	33.324	0.109	0.109	0.000	0.000	0.000	0.000
31	A	112	ARG	1	0.830	0.895	34.028	9.058	9.058	0.000	0.000	0.000	0.000
32	A	113	GLU	-1	-0.776	-0.837	37.755	-7.209	-7.209	0.000	0.000	0.000	0.000
33	A	114	ILE	0	-0.001	-0.004	39.214	0.167	0.167	0.000	0.000	0.000	0.000
34	A	115	MET	0	-0.008	-0.001	34.485	0.044	0.044	0.000	0.000	0.000	0.000
35	A	116	THR	0	-0.025	-0.038	39.213	0.070	0.070	0.000	0.000	0.000	0.000
36	A	117	ALA	0	-0.017	0.001	41.602	0.161	0.161	0.000	0.000	0.000	0.000
37	A	118	ILE	0	-0.008	-0.001	39.900	0.141	0.141	0.000	0.000	0.000	0.000
38	A	119	MET	0	-0.041	-0.019	38.756	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	120	ALA	0	-0.020	-0.009	43.092	0.121	0.121	0.000	0.000	0.000	0.000
40	A	121	ASP	-1	-0.883	-0.907	46.492	-6.492	-6.492	0.000	0.000	0.000	0.000
41	A	122	HIS	1	0.736	0.820	43.178	7.302	7.302	0.000	0.000	0.000	0.000
42	A	123	GLY	0	0.049	0.024	43.066	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	124	ALA	0	0.021	0.011	43.506	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	125	PHE	0	-0.061	-0.026	45.335	0.092	0.092	0.000	0.000	0.000	0.000
45	A	126	LEU	0	-0.049	-0.005	40.254	-0.079	-0.079	0.000	0.000	0.000	0.000
46	A	127	PRO	0	-0.022	-0.026	37.706	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	128	GLY	0	0.001	-0.006	36.295	-0.175	-0.175	0.000	0.000	0.000	0.000
48	A	129	ASP	-1	-0.881	-0.944	37.093	-7.817	-7.817	0.000	0.000	0.000	0.000
49	A	130	ARG	1	0.767	0.864	32.024	9.349	9.349	0.000	0.000	0.000	0.000
50	A	131	SER	0	-0.003	-0.024	39.636	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	132	SER	0	0.044	-0.007	38.618	-0.222	-0.222	0.000	0.000	0.000	0.000
52	A	133	ASP	-1	-0.876	-0.890	38.779	-7.603	-7.603	0.000	0.000	0.000	0.000
53	A	134	GLY	0	-0.015	-0.018	38.649	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	135	ASP	-1	-0.761	-0.864	33.121	-9.238	-9.238	0.000	0.000	0.000	0.000
55	A	136	GLY	0	-0.009	0.025	33.780	-0.289	-0.289	0.000	0.000	0.000	0.000
56	A	137	ILE	0	0.049	0.016	34.076	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.001	0.007	31.272	-0.372	-0.372	0.000	0.000	0.000	0.000
58	A	139	TRP	0	-0.008	0.000	27.966	0.514	0.514	0.000	0.000	0.000	0.000
59	A	140	ARG	1	0.800	0.881	31.394	8.531	8.531	0.000	0.000	0.000	0.000
60	A	141	LEU	0	0.014	0.012	26.350	0.032	0.032	0.000	0.000	0.000	0.000
61	A	142	ALA	0	0.010	0.004	30.916	0.307	0.307	0.000	0.000	0.000	0.000
62	A	143	GLY	0	0.000	-0.004	32.354	-0.183	-0.183	0.000	0.000	0.000	0.000
63	A	144	GLU	-1	-0.793	-0.864	33.500	-9.407	-9.407	0.000	0.000	0.000	0.000
64	A	145	PRO	0	-0.033	-0.006	35.165	0.297	0.297	0.000	0.000	0.000	0.000
65	A	146	GLY	0	0.021	0.014	38.272	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	147	PRO	0	-0.020	-0.011	41.158	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	148	THR	0	-0.048	-0.062	42.296	0.098	0.098	0.000	0.000	0.000	0.000
68	A	149	GLY	0	-0.034	-0.009	45.003	0.135	0.135	0.000	0.000	0.000	0.000
69	A	150	ARG	1	0.862	0.929	41.951	7.629	7.629	0.000	0.000	0.000	0.000
70	A	151	PRO	0	0.036	0.020	47.128	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	152	VAL	0	0.015	0.021	43.505	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	153	PRO	0	0.000	-0.005	44.056	0.155	0.155	0.000	0.000	0.000	0.000
73	A	154	LEU	0	0.026	0.016	44.944	-0.159	-0.159	0.000	0.000	0.000	0.000
74	A	155	GLY	0	-0.008	0.004	47.114	0.036	0.036	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.039	-0.020	46.817	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	157	SER	0	-0.018	-0.024	43.483	0.112	0.112	0.000	0.000	0.000	0.000
77	A	158	THR	0	-0.006	-0.029	45.705	0.106	0.106	0.000	0.000	0.000	0.000
78	A	159	ALA	0	0.007	0.023	42.960	0.054	0.054	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.024	0.007	42.910	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.022	-0.002	37.433	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	162	ARG	1	0.794	0.883	35.907	8.344	8.344	0.000	0.000	0.000	0.000
82	A	163	LEU	0	0.026	0.006	33.686	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	164	VAL	0	-0.027	-0.016	29.824	0.040	0.040	0.000	0.000	0.000	0.000
84	A	165	LEU	0	0.018	0.003	29.273	-0.369	-0.369	0.000	0.000	0.000	0.000
85	A	166	VAL	0	0.014	-0.004	23.520	0.017	0.017	0.000	0.000	0.000	0.000
86	A	167	PRO	0	0.037	0.018	23.782	-0.356	-0.356	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.025	0.004	19.557	-0.265	-0.265	0.000	0.000	0.000	0.000
88	A	169	LEU	0	0.000	-0.004	13.765	0.424	0.424	0.000	0.000	0.000	0.000
89	A	170	LEU	0	-0.013	-0.020	17.365	0.527	0.527	0.000	0.000	0.000	0.000
90	A	171	ALA	0	0.005	0.009	19.966	0.705	0.705	0.000	0.000	0.000	0.000
91	A	172	GLU	-1	-0.733	-0.851	22.969	-12.270	-12.270	0.000	0.000	0.000	0.000
92	A	173	CYS	0	-0.109	-0.024	21.979	0.311	0.311	0.000	0.000	0.000	0.000
93	A	174	VAL	0	-0.004	-0.003	23.961	0.372	0.372	0.000	0.000	0.000	0.000
94	A	175	SER	0	0.024	0.000	26.409	0.518	0.518	0.000	0.000	0.000	0.000
95	A	176	GLU	-1	-0.853	-0.912	28.842	-8.865	-8.865	0.000	0.000	0.000	0.000
96	A	177	SER	0	-0.090	-0.056	29.712	0.418	0.418	0.000	0.000	0.000	0.000
97	A	178	SER	0	-0.056	-0.042	27.974	0.017	0.017	0.000	0.000	0.000	0.000
98	A	179	LEU	0	0.040	0.024	28.944	-0.306	-0.306	0.000	0.000	0.000	0.000
99	A	180	LEU	0	0.012	-0.005	25.959	0.177	0.177	0.000	0.000	0.000	0.000
100	A	181	PHE	0	0.027	0.001	28.346	0.243	0.243	0.000	0.000	0.000	0.000
101	A	182	ASP	-1	-0.868	-0.922	31.769	-8.666	-8.666	0.000	0.000	0.000	0.000
102	A	183	ASP	-1	-0.816	-0.905	34.114	-9.057	-9.057	0.000	0.000	0.000	0.000
103	A	184	ALA	0	-0.003	0.001	34.668	0.246	0.246	0.000	0.000	0.000	0.000
104	A	185	ARG	1	0.833	0.902	33.878	8.998	8.998	0.000	0.000	0.000	0.000
105	A	186	PRO	0	0.062	0.025	37.502	0.169	0.169	0.000	0.000	0.000	0.000
106	A	187	ASH	0	-0.073	-0.062	39.966	0.282	0.282	0.000	0.000	0.000	0.000
107	A	188	VAL	0	0.007	-0.002	36.991	0.150	0.150	0.000	0.000	0.000	0.000
108	A	189	GLU	-1	-0.810	-0.865	39.529	-7.943	-7.943	0.000	0.000	0.000	0.000
109	A	190	ARG	1	0.902	0.960	42.163	6.956	6.956	0.000	0.000	0.000	0.000
110	A	191	TYR	0	-0.037	-0.023	43.182	0.193	0.193	0.000	0.000	0.000	0.000
111	A	192	GLY	0	0.035	0.024	44.361	0.000	0.000	0.000	0.000	0.000	0.000
112	A	193	TYR	0	-0.072	-0.058	38.764	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	194	ALA	0	0.035	0.025	39.727	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	195	THR	0	-0.039	-0.036	35.306	-0.334	-0.334	0.000	0.000	0.000	0.000
115	A	196	THR	0	-0.044	-0.038	33.430	0.232	0.232	0.000	0.000	0.000	0.000
116	A	197	LEU	0	-0.005	0.019	28.584	-0.245	-0.245	0.000	0.000	0.000	0.000
117	A	198	VAL	0	0.011	0.004	26.811	0.154	0.154	0.000	0.000	0.000	0.000
118	A	199	ARG	1	0.801	0.884	26.955	10.917	10.917	0.000	0.000	0.000	0.000
119	A	200	THR	0	0.004	-0.008	22.128	0.188	0.188	0.000	0.000	0.000	0.000
120	A	201	GLY	0	0.041	0.029	21.834	0.230	0.230	0.000	0.000	0.000	0.000
121	A	202	GLY	0	-0.026	-0.029	19.942	-0.737	-0.737	0.000	0.000	0.000	0.000
122	A	203	ARG	1	0.762	0.867	17.020	14.277	14.277	0.000	0.000	0.000	0.000
123	A	204	TRP	0	-0.020	-0.010	17.301	0.086	0.086	0.000	0.000	0.000	0.000
124	A	205	GLY	0	0.031	0.004	14.926	-0.430	-0.430	0.000	0.000	0.000	0.000
125	A	206	SER	0	-0.046	-0.054	15.045	0.746	0.746	0.000	0.000	0.000	0.000
126	A	207	ALA	0	0.052	0.025	16.655	1.077	1.077	0.000	0.000	0.000	0.000
127	A	208	ARG	1	0.759	0.867	18.313	16.037	16.037	0.000	0.000	0.000	0.000
128	A	209	ASN	0	-0.008	-0.040	19.734	1.115	1.115	0.000	0.000	0.000	0.000
129	A	210	ALA	0	0.004	0.012	20.897	0.765	0.765	0.000	0.000	0.000	0.000
130	A	211	ALA	0	0.012	0.015	22.655	0.625	0.625	0.000	0.000	0.000	0.000
131	A	212	ILE	0	-0.014	0.000	24.117	0.567	0.567	0.000	0.000	0.000	0.000
132	A	213	ILE	0	0.001	-0.005	23.047	0.506	0.506	0.000	0.000	0.000	0.000
133	A	214	HIS	1	0.775	0.862	26.750	10.779	10.779	0.000	0.000	0.000	0.000
134	A	215	GLU	-1	-0.850	-0.907	28.683	-9.391	-9.391	0.000	0.000	0.000	0.000
135	A	216	VAL	0	0.011	0.010	30.287	0.397	0.397	0.000	0.000	0.000	0.000
136	A	217	VAL	0	0.030	0.001	30.541	0.339	0.339	0.000	0.000	0.000	0.000
137	A	218	ALA	0	-0.032	-0.010	32.664	0.281	0.281	0.000	0.000	0.000	0.000
138	A	219	LYS	1	0.773	0.875	33.873	9.428	9.428	0.000	0.000	0.000	0.000
139	A	220	LEU	0	-0.038	0.001	33.969	0.168	0.168	0.000	0.000	0.000	0.000
140	A	221	PRO	0	-0.003	-0.004	37.942	0.042	0.042	0.000	0.000	0.000	0.000
141	A	222	GLU	-1	-0.916	-0.956	40.378	-7.501	-7.501	0.000	0.000	0.000	0.000
142	A	223	ASN	0	-0.036	-0.024	41.245	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	224	ASP	-1	-0.784	-0.852	39.212	-7.826	-7.826	0.000	0.000	0.000	0.000
144	A	225	THR	0	0.013	0.002	37.771	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	226	ILE	0	-0.016	-0.007	32.592	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	227	VAL	0	0.029	0.013	32.633	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	228	PHE	0	0.024	0.009	27.632	-0.044	-0.044	0.000	0.000	0.000	0.000
148	A	229	VAL	0	-0.017	-0.006	28.464	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	230	THR	0	-0.053	-0.034	23.524	-0.252	-0.252	0.000	0.000	0.000	0.000
150	A	231	HIS	0	0.009	-0.005	22.243	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	232	SER	0	0.014	0.004	18.083	-0.677	-0.677	0.000	0.000	0.000	0.000
152	A	233	LYS	1	0.800	0.877	14.682	18.230	18.230	0.000	0.000	0.000	0.000
153	A	234	GLY	0	0.045	0.038	17.297	-0.109	-0.109	0.000	0.000	0.000	0.000
154	A	235	ALA	0	0.000	-0.002	19.889	0.420	0.420	0.000	0.000	0.000	0.000
155	A	236	VAL	0	0.003	0.003	15.125	0.351	0.351	0.000	0.000	0.000	0.000
156	A	237	ASP	-1	-0.749	-0.822	17.954	-16.956	-16.956	0.000	0.000	0.000	0.000
157	A	238	VAL	0	0.002	0.002	19.748	0.443	0.443	0.000	0.000	0.000	0.000
158	A	239	LEU	0	0.002	0.004	19.772	0.378	0.378	0.000	0.000	0.000	0.000
159	A	240	GLU	-1	-0.746	-0.874	15.002	-19.581	-19.581	0.000	0.000	0.000	0.000
160	A	241	ALA	0	-0.013	0.004	19.833	0.406	0.406	0.000	0.000	0.000	0.000
161	A	242	LEU	0	-0.051	-0.033	23.316	0.451	0.451	0.000	0.000	0.000	0.000
162	A	243	VAL	0	-0.017	-0.006	20.523	0.400	0.400	0.000	0.000	0.000	0.000
163	A	244	SER	0	-0.049	-0.026	21.564	0.050	0.050	0.000	0.000	0.000	0.000
164	A	245	TYR	0	-0.050	-0.020	23.855	0.489	0.489	0.000	0.000	0.000	0.000
165	A	246	PRO	0	0.049	0.010	27.497	0.206	0.206	0.000	0.000	0.000	0.000
166	A	247	ASP	-1	-0.793	-0.869	30.080	-9.767	-9.767	0.000	0.000	0.000	0.000
167	A	248	LEU	0	0.021	0.014	26.856	0.225	0.225	0.000	0.000	0.000	0.000
168	A	249	ALA	0	-0.005	0.004	28.477	0.105	0.105	0.000	0.000	0.000	0.000
169	A	250	ALA	0	-0.036	-0.005	30.259	0.154	0.154	0.000	0.000	0.000	0.000
170	A	251	ARG	1	0.797	0.887	33.471	8.621	8.621	0.000	0.000	0.000	0.000
171	A	252	THR	0	-0.005	-0.010	29.641	0.128	0.128	0.000	0.000	0.000	0.000
172	A	253	ALA	0	-0.004	0.011	32.847	0.073	0.073	0.000	0.000	0.000	0.000
173	A	254	ALA	0	0.010	0.000	31.597	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	255	VAL	0	0.006	0.000	25.025	-0.081	-0.081	0.000	0.000	0.000	0.000
175	A	256	VAL	0	0.006	0.008	27.861	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	257	SER	0	-0.022	0.017	22.194	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	258	VAL	0	0.032	-0.002	24.275	0.419	0.419	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.004	-0.005	21.399	-0.143	-0.143	0.000	0.000	0.000	0.000
179	A	260	GLY	0	-0.005	0.001	20.153	-0.550	-0.550	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.013	-0.018	14.592	-0.164	-0.164	0.000	0.000	0.000	0.000
181	A	262	ILE	0	-0.017	-0.012	15.323	-0.972	-0.972	0.000	0.000	0.000	0.000
182	A	263	ASP	-1	-0.843	-0.925	13.446	-20.708	-20.708	0.000	0.000	0.000	0.000
183	A	264	GLY	0	-0.038	-0.039	11.210	-2.577	-2.577	0.000	0.000	0.000	0.000
184	A	265	SER	0	0.000	-0.031	10.250	1.212	1.212	0.000	0.000	0.000	0.000
185	A	266	PRO	0	0.008	0.007	7.214	-3.279	-3.279	0.000	0.000	0.000	0.000
186	A	267	LEU	0	0.010	0.017	6.713	-3.964	-3.964	0.000	0.000	0.000	0.000
187	A	268	ALA	0	-0.018	-0.002	7.601	-0.613	-0.613	0.000	0.000	0.000	0.000
188	A	269	GLU	-1	-0.847	-0.929	1.727	-118.895	-120.529	16.912	-8.370	-6.908	-0.096
189	A	270	THR	0	-0.100	-0.043	3.338	-6.240	-4.971	0.047	-0.541	-0.775	-0.004
190	A	271	PHE	0	-0.006	-0.006	5.643	3.402	3.402	0.000	0.000	0.000	0.000
191	A	272	SER	0	0.016	0.006	5.853	-2.966	-2.966	0.000	0.000	0.000	0.000
192	A	273	ASP	-1	-0.766	-0.885	5.930	-37.559	-37.559	0.000	0.000	0.000	0.000
193	A	274	GLY	0	-0.023	-0.002	8.132	2.059	2.059	0.000	0.000	0.000	0.000
194	A	275	LEU	0	0.009	0.009	10.611	1.610	1.610	0.000	0.000	0.000	0.000
195	A	276	LEU	0	0.009	0.006	7.056	1.585	1.585	0.000	0.000	0.000	0.000
196	A	277	ARG	1	0.901	0.931	9.122	29.834	29.834	0.000	0.000	0.000	0.000
197	A	278	PHE	0	-0.015	0.020	13.378	1.540	1.540	0.000	0.000	0.000	0.000
198	A	279	ALA	0	0.018	0.005	14.455	1.041	1.041	0.000	0.000	0.000	0.000
199	A	280	GLU	-1	-0.801	-0.918	12.942	-20.362	-20.362	0.000	0.000	0.000	0.000
200	A	281	SER	0	-0.040	-0.036	16.210	1.233	1.233	0.000	0.000	0.000	0.000
201	A	282	MET	0	-0.036	0.005	19.060	0.772	0.772	0.000	0.000	0.000	0.000
202	A	283	PRO	0	0.020	0.009	21.269	0.049	0.049	0.000	0.000	0.000	0.000
203	A	284	LEU	0	0.021	-0.007	21.847	0.121	0.121	0.000	0.000	0.000	0.000
204	A	285	SER	0	0.004	-0.001	25.913	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	286	SER	0	-0.007	0.004	26.936	0.358	0.358	0.000	0.000	0.000	0.000
206	A	288	PRO	0	0.061	0.050	23.105	0.021	0.021	0.000	0.000	0.000	0.000
207	A	289	PRO	0	-0.012	0.002	20.553	-0.426	-0.426	0.000	0.000	0.000	0.000
208	A	290	GLY	0	0.054	0.027	17.216	0.400	0.400	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-0.913	-0.948	16.866	-15.242	-15.242	0.000	0.000	0.000	0.000
210	A	292	GLY	0	-0.034	-0.023	13.363	-1.088	-1.088	0.000	0.000	0.000	0.000
211	A	293	THR	0	-0.048	-0.065	8.878	0.179	0.179	0.000	0.000	0.000	0.000
212	A	294	GLU	-1	-0.713	-0.819	10.561	-19.093	-19.093	0.000	0.000	0.000	0.000
213	A	295	ALA	0	-0.014	0.011	12.485	-0.262	-0.262	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.036	0.000	8.554	-0.123	-0.123	0.000	0.000	0.000	0.000
215	A	297	ASP	-1	-0.773	-0.864	6.620	-40.990	-40.990	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.039	-0.028	8.308	-0.251	-0.251	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.014	-0.011	9.798	2.059	2.059	0.000	0.000	0.000	0.000
218	A	300	LYS	1	0.825	0.932	3.462	53.737	54.091	0.005	-0.058	-0.301	0.000
219	A	301	ARG	1	0.874	0.911	6.839	26.296	26.296	0.000	0.000	0.000	0.000
220	A	302	ALA	0	-0.001	-0.006	5.029	2.610	2.610	0.000	0.000	0.000	0.000
221	A	303	TYR	0	-0.036	-0.013	6.965	2.755	2.755	0.000	0.000	0.000	0.000
222	A	304	ARG	1	0.777	0.886	8.609	24.571	24.571	0.000	0.000	0.000	0.000
223	A	305	LEU	0	0.028	0.006	10.716	1.805	1.805	0.000	0.000	0.000	0.000
224	A	306	ARG	1	0.797	0.904	9.626	27.446	27.446	0.000	0.000	0.000	0.000
225	A	307	PHE	0	0.009	0.001	12.237	1.747	1.747	0.000	0.000	0.000	0.000
226	A	308	LEU	0	0.024	0.011	14.688	1.478	1.478	0.000	0.000	0.000	0.000
227	A	309	ALA	0	-0.004	0.006	15.127	1.216	1.216	0.000	0.000	0.000	0.000
228	A	310	GLU	-1	-0.911	-0.936	14.788	-19.584	-19.584	0.000	0.000	0.000	0.000
229	A	311	HIS	0	-0.015	0.007	17.064	1.606	1.606	0.000	0.000	0.000	0.000
230	A	312	ARG	1	0.792	0.873	20.014	14.622	14.622	0.000	0.000	0.000	0.000
231	A	313	LEU	0	0.057	0.030	20.753	0.148	0.148	0.000	0.000	0.000	0.000
232	A	314	PRO	0	0.013	-0.002	24.355	0.417	0.417	0.000	0.000	0.000	0.000
233	A	315	ALA	0	0.046	0.023	27.969	0.123	0.123	0.000	0.000	0.000	0.000
234	A	316	ARG	1	0.818	0.906	30.281	9.436	9.436	0.000	0.000	0.000	0.000
235	A	317	VAL	0	-0.045	0.004	29.224	0.273	0.273	0.000	0.000	0.000	0.000
236	A	318	ARG	1	0.845	0.923	30.588	8.662	8.662	0.000	0.000	0.000	0.000
237	A	319	TYR	0	0.030	-0.009	25.720	-0.356	-0.356	0.000	0.000	0.000	0.000
238	A	320	TYR	0	-0.003	-0.040	27.871	0.160	0.160	0.000	0.000	0.000	0.000
239	A	321	SER	0	-0.045	-0.026	24.562	-0.751	-0.751	0.000	0.000	0.000	0.000
240	A	322	LEU	0	-0.011	0.021	25.899	0.367	0.367	0.000	0.000	0.000	0.000
241	A	323	ALA	0	0.017	0.008	22.753	-0.422	-0.422	0.000	0.000	0.000	0.000
242	A	324	ALA	0	-0.023	-0.017	23.460	0.290	0.290	0.000	0.000	0.000	0.000
243	A	325	PHE	0	0.035	0.012	22.728	-0.628	-0.628	0.000	0.000	0.000	0.000
244	A	326	ALA	0	0.048	0.043	24.231	0.625	0.625	0.000	0.000	0.000	0.000
245	A	327	SER	0	0.023	-0.013	25.026	-0.392	-0.392	0.000	0.000	0.000	0.000
246	A	328	ARG	1	0.848	0.883	21.295	12.594	12.594	0.000	0.000	0.000	0.000
247	A	329	GLU	-1	-0.859	-0.911	25.341	-10.398	-10.398	0.000	0.000	0.000	0.000
248	A	330	GLU	-1	-0.805	-0.887	28.519	-9.522	-9.522	0.000	0.000	0.000	0.000
249	A	331	THR	0	-0.021	-0.003	21.995	-0.282	-0.282	0.000	0.000	0.000	0.000
250	A	332	SER	0	-0.064	-0.064	24.677	0.368	0.368	0.000	0.000	0.000	0.000
251	A	333	ALA	0	-0.030	-0.028	23.629	-0.551	-0.551	0.000	0.000	0.000	0.000
252	A	334	ILE	0	-0.008	-0.021	20.899	-0.335	-0.335	0.000	0.000	0.000	0.000
253	A	335	LEU	0	0.031	0.015	19.408	-0.728	-0.728	0.000	0.000	0.000	0.000
254	A	336	ARG	1	0.857	0.949	18.919	10.738	10.738	0.000	0.000	0.000	0.000
255	A	337	PRO	0	0.010	0.003	16.904	-0.291	-0.291	0.000	0.000	0.000	0.000
256	A	338	PHE	0	-0.019	0.002	13.217	-0.874	-0.874	0.000	0.000	0.000	0.000
257	A	339	TYR	0	0.041	0.015	15.097	-0.855	-0.855	0.000	0.000	0.000	0.000
258	A	340	ASP	-1	-0.797	-0.859	17.273	-14.243	-14.243	0.000	0.000	0.000	0.000
259	A	341	ILE	0	-0.052	-0.007	10.424	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	342	LEU	0	0.019	0.015	12.359	-0.623	-0.623	0.000	0.000	0.000	0.000
261	A	343	ALA	0	0.021	0.009	14.655	0.108	0.108	0.000	0.000	0.000	0.000
262	A	344	LYS	1	0.785	0.887	13.352	17.280	17.280	0.000	0.000	0.000	0.000
263	A	345	THR	0	-0.058	-0.029	13.629	-0.433	-0.433	0.000	0.000	0.000	0.000
264	A	346	ASP	-1	-0.843	-0.932	16.424	-14.756	-14.756	0.000	0.000	0.000	0.000
265	A	347	ALA	0	0.018	0.016	18.485	-0.350	-0.350	0.000	0.000	0.000	0.000
266	A	348	LEU	0	-0.033	0.006	21.254	0.471	0.471	0.000	0.000	0.000	0.000
267	A	349	ASN	0	-0.026	-0.027	17.667	-0.678	-0.678	0.000	0.000	0.000	0.000
268	A	350	ASP	-1	-0.695	-0.838	18.996	-15.331	-15.331	0.000	0.000	0.000	0.000
269	A	351	GLY	0	-0.005	-0.006	18.750	0.567	0.567	0.000	0.000	0.000	0.000
270	A	352	LEU	0	-0.057	-0.047	15.231	-0.741	-0.741	0.000	0.000	0.000	0.000
271	A	353	VAL	0	-0.009	0.002	14.300	-1.908	-1.908	0.000	0.000	0.000	0.000
272	A	354	ILE	0	-0.012	0.002	13.740	0.891	0.891	0.000	0.000	0.000	0.000
273	A	355	ALA	0	0.031	-0.004	17.122	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	356	ALA	0	-0.002	-0.008	17.803	0.439	0.439	0.000	0.000	0.000	0.000
275	A	357	ASP	-1	-0.783	-0.866	13.294	-22.325	-22.325	0.000	0.000	0.000	0.000
276	A	358	ALA	0	0.008	0.004	16.785	-0.258	-0.258	0.000	0.000	0.000	0.000
277	A	359	ILE	0	-0.037	-0.028	19.660	0.882	0.882	0.000	0.000	0.000	0.000
278	A	360	ILE	0	0.004	0.006	21.094	-0.597	-0.597	0.000	0.000	0.000	0.000
279	A	361	PRO	0	0.015	0.003	20.604	0.617	0.617	0.000	0.000	0.000	0.000
280	A	362	GLY	0	-0.015	-0.007	23.581	0.140	0.140	0.000	0.000	0.000	0.000
281	A	363	GLY	0	-0.005	0.010	26.494	0.454	0.454	0.000	0.000	0.000	0.000
282	A	364	THR	0	-0.031	-0.025	28.153	0.041	0.041	0.000	0.000	0.000	0.000
283	A	365	LEU	0	-0.017	-0.003	26.673	-0.195	-0.195	0.000	0.000	0.000	0.000
284	A	366	LEU	0	-0.003	-0.004	29.216	0.395	0.395	0.000	0.000	0.000	0.000
285	A	367	GLY	0	0.015	-0.006	29.367	0.372	0.372	0.000	0.000	0.000	0.000
286	A	368	TYR	0	0.024	0.009	24.558	-0.252	-0.252	0.000	0.000	0.000	0.000
287	A	369	PRO	0	0.012	0.006	26.903	0.267	0.267	0.000	0.000	0.000	0.000
288	A	370	ASN	0	-0.045	-0.015	27.481	-0.668	-0.668	0.000	0.000	0.000	0.000
289	A	371	ALA	0	0.020	-0.002	27.411	0.394	0.394	0.000	0.000	0.000	0.000
290	A	372	ASP	-1	-0.722	-0.829	23.246	-12.564	-12.564	0.000	0.000	0.000	0.000
291	A	373	HIS	0	-0.017	-0.030	18.698	0.150	0.150	0.000	0.000	0.000	0.000
292	A	374	LEU	0	-0.032	-0.011	22.055	0.036	0.036	0.000	0.000	0.000	0.000
293	A	375	ALA	0	0.012	0.000	24.767	0.394	0.394	0.000	0.000	0.000	0.000
294	A	376	VAL	0	-0.019	0.000	24.742	0.426	0.426	0.000	0.000	0.000	0.000
295	A	377	ALA	0	0.015	0.007	25.926	0.283	0.283	0.000	0.000	0.000	0.000
296	A	378	MET	0	-0.023	0.004	24.576	0.204	0.204	0.000	0.000	0.000	0.000
297	A	379	PRO	0	0.002	0.034	27.884	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	380	PHE	0	-0.003	0.012	25.635	-0.041	-0.041	0.000	0.000	0.000	0.000
299	A	381	SER	0	0.007	-0.004	31.290	0.087	0.087	0.000	0.000	0.000	0.000
300	A	382	LYS	1	0.845	0.921	34.099	9.333	9.333	0.000	0.000	0.000	0.000
301	A	383	LYS	1	0.877	0.944	33.430	8.885	8.885	0.000	0.000	0.000	0.000
302	A	384	PRO	0	0.046	0.020	37.010	0.167	0.167	0.000	0.000	0.000	0.000
303	A	385	SER	0	0.046	0.008	31.626	-0.149	-0.149	0.000	0.000	0.000	0.000
304	A	386	LEU	0	0.032	0.036	27.187	0.055	0.055	0.000	0.000	0.000	0.000
305	A	387	LEU	0	0.078	0.041	25.003	-0.119	-0.119	0.000	0.000	0.000	0.000
306	A	388	THR	0	-0.005	-0.020	28.065	-0.327	-0.327	0.000	0.000	0.000	0.000
307	A	389	SER	0	-0.063	-0.047	30.084	0.424	0.424	0.000	0.000	0.000	0.000
308	A	390	VAL	0	0.006	0.013	25.018	0.053	0.053	0.000	0.000	0.000	0.000
309	A	391	ILE	0	-0.008	0.006	25.108	-0.365	-0.365	0.000	0.000	0.000	0.000
310	A	392	SER	0	-0.027	-0.023	27.135	0.160	0.160	0.000	0.000	0.000	0.000
311	A	393	LYS	1	0.787	0.878	28.145	10.010	10.010	0.000	0.000	0.000	0.000
312	A	394	ASN	0	-0.004	-0.002	28.259	0.277	0.277	0.000	0.000	0.000	0.000
313	A	395	SER	0	0.026	0.017	30.253	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	396	TYR	0	0.031	0.007	31.111	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	397	PRO	0	0.016	0.046	33.119	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	398	ARG	1	0.789	0.857	30.296	9.934	9.934	0.000	0.000	0.000	0.000
317	A	399	PRO	0	0.011	-0.009	33.784	-0.051	-0.051	0.000	0.000	0.000	0.000
318	A	400	ALA	0	0.048	0.035	37.166	0.030	0.030	0.000	0.000	0.000	0.000
319	A	401	LEU	0	0.001	0.005	29.835	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	402	LEU	0	0.009	0.003	32.039	-0.084	-0.084	0.000	0.000	0.000	0.000
321	A	403	GLU	-1	-0.724	-0.810	34.441	-7.536	-7.536	0.000	0.000	0.000	0.000
322	A	404	ALA	0	0.015	0.004	35.916	0.127	0.127	0.000	0.000	0.000	0.000
323	A	405	ILE	0	-0.048	-0.023	30.497	-0.035	-0.035	0.000	0.000	0.000	0.000
324	A	406	ALA	0	-0.020	-0.003	34.453	0.014	0.014	0.000	0.000	0.000	0.000
325	A	407	ARG	1	0.816	0.902	36.953	7.479	7.479	0.000	0.000	0.000	0.000
326	A	408	TYR	0	0.008	0.003	35.741	0.110	0.110	0.000	0.000	0.000	0.000
327	A	409	VAL	0	-0.008	-0.014	33.469	0.032	0.032	0.000	0.000	0.000	0.000
328	A	410	GLU	-1	-0.808	-0.865	36.525	-7.381	-7.381	0.000	0.000	0.000	0.000
329	A	411	GLU	-1	-0.795	-0.851	40.188	-7.489	-7.489	0.000	0.000	0.000	0.000
330	A	412	ASP	-1	-0.849	-0.875	35.665	-8.931	-8.931	0.000	0.000	0.000	0.000
331	A	413	LEU	0	-0.096	-0.045	36.086	0.174	0.174	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:82:ARG)