FMO DATABASE

FMODB ID: JQ5R9

Calculation Name: 1G4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G4R

Chain ID: A

ChEMBL ID:

UniProt ID: P17870

Base Structure: X-ray

Registration Date: 2023-09-24

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5486116.039818
FMO2-HF: Nuclear repulsion	5345243.275685
FMO2-HF: Total energy	-140872.764133
FMO2-MP2: Total energy	-141286.585787

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-56.464	-51.73	25.37	-13.818	-16.287	-0.12

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.928

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	9	PHE	0	-0.017	0.006	2.644	-4.590	-1.089	0.265	-1.517	-2.249	0.003
4	A	10	LYS	1	0.839	0.906	5.610	35.561	35.561	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.873	0.934	8.894	18.614	18.614	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.057	0.029	12.365	0.742	0.742	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.026	-0.005	15.698	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	14	PRO	0	-0.088	-0.062	19.349	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.001	0.008	21.687	0.619	0.619	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.020	0.016	18.761	0.018	0.018	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.851	0.942	18.868	11.616	11.616	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.018	0.036	18.771	0.047	0.047	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.011	-0.009	13.725	-0.938	-0.938	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.015	0.010	12.972	0.466	0.466	0.000	0.000	0.000	0.000
15	A	21	TYR	0	-0.016	-0.023	8.585	-2.426	-2.426	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.018	0.004	8.392	2.021	2.021	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.037	0.014	5.554	-3.620	-3.620	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.843	0.921	4.982	18.379	18.353	-0.001	-0.015	0.042	0.000
19	A	25	ARG	1	0.878	0.934	4.669	45.396	45.513	-0.001	-0.002	-0.114	0.000
20	A	26	ASP	-1	-0.760	-0.828	9.198	-24.598	-24.598	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.002	-0.006	11.190	-1.349	-1.349	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.008	0.001	13.947	0.747	0.747	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.765	-0.870	16.504	-12.694	-12.694	0.000	0.000	0.000	0.000
24	A	30	HIS	0	-0.018	-0.025	16.573	0.146	0.146	0.000	0.000	0.000	0.000
25	A	31	ILE	0	-0.009	0.004	21.682	0.520	0.520	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.858	-0.924	23.822	-11.756	-11.756	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.028	-0.013	19.751	0.107	0.107	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.031	-0.018	18.352	-0.323	-0.323	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.852	-0.917	12.970	-21.032	-21.032	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.004	-0.003	15.941	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.013	-0.005	14.169	-1.145	-1.145	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.851	-0.902	11.639	-20.576	-20.576	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.010	0.000	11.635	-2.084	-2.084	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.019	0.005	12.005	1.352	1.352	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.029	-0.020	13.435	-1.181	-1.181	0.000	0.000	0.000	0.000
36	A	42	LEU	0	0.002	0.016	14.690	0.644	0.644	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.016	-0.015	16.665	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.758	-0.919	20.390	-12.589	-12.589	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.003	-0.016	23.145	0.411	0.411	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.910	-0.927	26.256	-9.792	-9.792	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.012	-0.030	25.383	0.470	0.470	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.067	-0.033	23.600	0.204	0.204	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.803	0.894	27.986	9.679	9.679	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.749	-0.855	31.166	-9.203	-9.203	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.744	0.878	27.415	10.510	10.510	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.890	0.935	27.852	9.293	9.293	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.015	-0.022	21.377	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.005	0.005	24.051	0.083	0.083	0.000	0.000	0.000	0.000
49	A	55	VAL	0	-0.007	-0.010	18.118	-0.590	-0.590	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.028	-0.035	21.459	0.437	0.437	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.002	0.023	18.493	-0.630	-0.630	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.034	-0.039	21.321	0.938	0.938	0.000	0.000	0.000	0.000
53	A	59	CYS	0	-0.024	0.021	22.765	-0.378	-0.378	0.000	0.000	0.000	0.000
54	A	60	ALA	0	0.016	-0.007	24.121	0.660	0.660	0.000	0.000	0.000	0.000
55	A	61	PHE	0	0.063	0.042	25.075	-0.457	-0.457	0.000	0.000	0.000	0.000
56	A	62	ARG	1	0.760	0.860	22.120	13.471	13.471	0.000	0.000	0.000	0.000
57	A	63	TYR	0	0.059	0.023	27.967	-0.162	-0.162	0.000	0.000	0.000	0.000
58	A	64	GLY	0	-0.003	-0.021	29.356	0.365	0.365	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.827	0.902	25.075	11.842	11.842	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.793	-0.874	20.828	-14.540	-14.540	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.843	-0.897	19.897	-16.132	-16.132	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.038	0.011	22.348	0.646	0.646	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.887	-0.927	24.852	-11.898	-11.898	0.000	0.000	0.000	0.000
64	A	70	VAL	0	0.070	0.017	26.503	0.170	0.170	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.003	0.016	29.259	0.333	0.333	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.058	0.029	30.274	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.093	-0.038	28.180	0.123	0.123	0.000	0.000	0.000	0.000
68	A	74	THR	0	0.003	-0.002	31.293	0.158	0.158	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.026	0.023	32.502	0.252	0.252	0.000	0.000	0.000	0.000
70	A	76	ARG	1	0.825	0.875	26.472	10.976	10.976	0.000	0.000	0.000	0.000
71	A	77	LYS	1	0.911	0.958	30.318	9.945	9.945	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.759	-0.844	28.694	-11.289	-11.289	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.080	-0.037	26.534	0.469	0.469	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.061	0.022	23.054	0.255	0.255	0.000	0.000	0.000	0.000
75	A	81	VAL	0	-0.023	-0.011	25.732	-0.409	-0.409	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.027	0.033	23.474	0.351	0.351	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.006	-0.009	24.010	-0.916	-0.916	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.008	0.027	20.966	0.280	0.280	0.000	0.000	0.000	0.000
79	A	85	GLN	0	0.034	0.011	24.054	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.045	-0.031	20.509	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.017	0.009	22.341	-0.087	-0.087	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.067	0.014	24.570	0.112	0.112	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.000	0.004	23.239	0.096	0.096	0.000	0.000	0.000	0.000
84	A	90	ALA	0	0.004	0.022	25.651	0.351	0.351	0.000	0.000	0.000	0.000
85	A	91	PRO	0	-0.006	-0.004	27.569	-0.232	-0.232	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.867	-0.944	29.132	-9.548	-9.548	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.827	-0.915	24.983	-12.107	-12.107	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.967	1.000	24.692	9.994	9.994	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.791	0.878	19.715	12.589	12.589	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.006	-0.001	20.721	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.012	0.013	15.877	-0.427	-0.427	0.000	0.000	0.000	0.000
92	A	98	THR	0	-0.004	-0.029	12.146	0.279	0.279	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.994	0.981	11.521	15.232	15.232	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.056	-0.010	6.254	-1.004	-1.004	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.002	-0.025	9.385	0.145	0.145	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.879	-0.942	12.397	-14.989	-14.989	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.800	0.880	5.833	24.567	24.567	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.015	-0.008	7.775	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.032	0.010	10.430	0.085	0.085	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.951	0.980	13.510	15.852	15.852	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.822	0.918	6.983	26.147	26.147	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.045	-0.016	10.771	-0.596	-0.596	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.021	0.022	13.676	0.618	0.618	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.911	-0.966	17.285	-12.122	-12.122	0.000	0.000	0.000	0.000
105	A	111	HIS	0	0.019	0.025	19.226	0.353	0.353	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.027	-0.016	15.021	-0.319	-0.319	0.000	0.000	0.000	0.000
107	A	113	TYR	0	-0.002	-0.013	17.161	0.556	0.556	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.011	0.007	16.143	-0.913	-0.913	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.035	-0.026	13.917	0.752	0.752	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.050	0.007	16.245	-1.090	-1.090	0.000	0.000	0.000	0.000
111	A	117	PHE	0	-0.011	-0.001	17.815	0.729	0.729	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.908	-0.941	18.870	-12.287	-12.287	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.017	-0.028	18.663	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.039	0.018	22.423	0.036	0.036	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.063	0.034	24.405	-0.155	-0.155	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.034	-0.023	25.430	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.011	0.019	25.083	0.281	0.281	0.000	0.000	0.000	0.000
118	A	124	PRO	0	0.024	0.033	25.133	-0.279	-0.279	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.027	0.020	20.432	-0.462	-0.462	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.005	0.000	17.814	0.229	0.229	0.000	0.000	0.000	0.000
121	A	127	VAL	0	0.017	0.016	19.920	-0.214	-0.214	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.082	-0.035	20.157	0.362	0.362	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.036	0.018	22.744	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	130	GLN	0	-0.005	-0.013	22.614	0.555	0.555	0.000	0.000	0.000	0.000
125	A	131	PRO	0	0.007	0.004	25.862	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.016	0.005	29.409	-0.184	-0.184	0.000	0.000	0.000	0.000
127	A	133	PRO	0	-0.050	-0.023	30.842	0.088	0.088	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.885	-0.943	33.371	-8.485	-8.485	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.894	-0.930	32.200	-9.281	-9.281	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.022	-0.016	34.297	-0.214	-0.214	0.000	0.000	0.000	0.000
131	A	137	GLY	0	-0.030	-0.001	33.713	0.116	0.116	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.877	0.926	30.976	9.230	9.230	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.002	0.004	25.676	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	140	CYS	0	-0.061	-0.021	26.472	0.238	0.238	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.042	0.006	23.886	-0.471	-0.471	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.021	0.008	23.070	0.500	0.500	0.000	0.000	0.000	0.000
137	A	143	ASP	-1	-0.829	-0.898	20.077	-15.106	-15.106	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.032	-0.027	18.223	0.580	0.580	0.000	0.000	0.000	0.000
139	A	145	GLU	-1	-0.818	-0.887	17.972	-14.837	-14.837	0.000	0.000	0.000	0.000
140	A	146	VAL	0	0.013	0.010	15.821	0.527	0.527	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.848	0.906	18.002	12.477	12.477	0.000	0.000	0.000	0.000
142	A	148	ALA	0	0.070	0.054	18.276	0.542	0.542	0.000	0.000	0.000	0.000
143	A	149	PHE	0	-0.049	-0.043	20.194	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	150	CYS	0	-0.034	0.000	23.316	0.061	0.061	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.004	-0.004	25.939	0.080	0.080	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.873	-0.932	29.717	-8.792	-8.792	0.000	0.000	0.000	0.000
147	A	153	ASN	0	-0.056	-0.037	32.394	0.108	0.108	0.000	0.000	0.000	0.000
148	A	154	LEU	0	-0.007	-0.011	28.885	-0.285	-0.285	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.941	-0.949	32.261	-8.303	-8.303	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.831	-0.893	32.760	-9.189	-9.189	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.931	0.950	32.805	8.065	8.065	0.000	0.000	0.000	0.000
152	A	158	ILE	0	0.076	0.043	26.342	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.017	0.013	28.689	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	160	LYS	1	0.988	0.986	24.456	12.397	12.397	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.925	0.953	23.990	10.261	10.261	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.035	0.044	23.413	-0.554	-0.554	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.004	-0.003	21.864	0.094	0.094	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.004	-0.014	15.340	-0.290	-0.290	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.855	0.928	18.310	13.290	13.290	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.020	-0.004	12.463	-0.794	-0.794	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.002	-0.004	14.695	1.256	1.256	0.000	0.000	0.000	0.000
162	A	168	ILE	0	0.002	0.013	12.542	-1.575	-1.575	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.740	0.833	10.302	24.724	24.724	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.806	0.884	14.785	12.848	12.848	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.017	0.004	14.327	0.945	0.945	0.000	0.000	0.000	0.000
166	A	172	GLN	0	-0.008	-0.027	17.288	0.232	0.232	0.000	0.000	0.000	0.000
167	A	173	TYR	0	0.031	0.014	18.418	-0.305	-0.305	0.000	0.000	0.000	0.000
168	A	174	ALA	0	0.075	0.023	20.352	0.543	0.543	0.000	0.000	0.000	0.000
169	A	175	PRO	0	-0.026	0.003	23.214	-0.372	-0.372	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.808	-0.901	24.623	-11.721	-11.721	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.876	0.913	27.131	10.207	10.207	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.021	0.008	30.871	0.055	0.055	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.021	-0.008	34.083	0.089	0.089	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.037	-0.007	36.671	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	181	GLN	0	-0.005	-0.010	33.660	0.076	0.076	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.024	-0.006	33.017	0.257	0.257	0.000	0.000	0.000	0.000
177	A	183	THR	0	0.026	0.003	36.317	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	184	ALA	0	-0.020	-0.006	39.579	0.046	0.046	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.865	-0.918	42.024	-6.579	-6.579	0.000	0.000	0.000	0.000
180	A	186	THR	0	-0.068	-0.035	45.249	0.082	0.082	0.000	0.000	0.000	0.000
181	A	187	THR	0	0.021	0.003	47.915	0.042	0.042	0.000	0.000	0.000	0.000
182	A	188	ARG	1	0.857	0.936	49.882	6.180	6.180	0.000	0.000	0.000	0.000
183	A	189	GLN	0	0.006	0.017	53.257	0.021	0.021	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.011	-0.038	52.639	-0.097	-0.097	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.038	0.010	58.085	0.088	0.088	0.000	0.000	0.000	0.000
186	A	192	MET	0	-0.029	-0.021	61.106	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	193	SER	0	-0.039	-0.013	60.834	0.027	0.027	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.831	-0.916	60.681	-5.132	-5.132	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.955	0.987	59.300	4.998	4.998	0.000	0.000	0.000	0.000
190	A	196	PRO	0	0.004	0.013	54.638	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.033	-0.008	49.663	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	198	HIS	0	-0.015	-0.021	48.227	0.012	0.012	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.051	-0.026	42.948	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.874	-0.939	43.054	-7.012	-7.012	0.000	0.000	0.000	0.000
195	A	201	ALA	0	-0.030	-0.023	38.884	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.039	0.009	37.645	0.028	0.028	0.000	0.000	0.000	0.000
197	A	203	LEU	0	-0.061	-0.024	31.519	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.773	-0.860	29.411	-10.306	-10.306	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.790	0.896	24.483	12.228	12.228	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.825	-0.905	30.350	-9.754	-9.754	0.000	0.000	0.000	0.000
201	A	207	ILE	0	-0.044	-0.016	24.399	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.010	-0.030	24.101	0.117	0.117	0.000	0.000	0.000	0.000
203	A	209	TYR	0	-0.052	-0.050	18.629	-0.354	-0.354	0.000	0.000	0.000	0.000
204	A	210	HIS	0	-0.023	-0.033	16.270	-0.324	-0.324	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.000	0.003	17.530	-0.635	-0.635	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.815	-0.892	19.103	-12.785	-12.785	0.000	0.000	0.000	0.000
207	A	213	PRO	0	-0.049	-0.026	21.815	0.232	0.232	0.000	0.000	0.000	0.000
208	A	214	ILE	0	-0.003	-0.007	25.280	0.065	0.065	0.000	0.000	0.000	0.000
209	A	215	SER	0	-0.007	-0.010	28.419	0.172	0.172	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.030	-0.020	31.539	0.178	0.178	0.000	0.000	0.000	0.000
211	A	217	ASN	0	0.005	0.012	34.395	0.179	0.179	0.000	0.000	0.000	0.000
212	A	218	VAL	0	-0.028	-0.021	37.563	0.057	0.057	0.000	0.000	0.000	0.000
213	A	219	HIS	0	0.053	0.022	40.662	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.024	-0.018	44.387	0.015	0.015	0.000	0.000	0.000	0.000
215	A	221	THR	0	0.044	0.018	47.413	0.054	0.054	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.038	-0.024	51.143	0.084	0.084	0.000	0.000	0.000	0.000
217	A	223	ASN	0	0.004	-0.007	53.132	0.125	0.125	0.000	0.000	0.000	0.000
218	A	224	THR	0	-0.050	-0.024	54.798	0.134	0.134	0.000	0.000	0.000	0.000
219	A	225	ASN	0	0.034	-0.002	57.594	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	226	LYS	1	0.834	0.926	54.684	5.557	5.557	0.000	0.000	0.000	0.000
221	A	227	THR	0	0.034	0.017	51.721	0.006	0.006	0.000	0.000	0.000	0.000
222	A	228	VAL	0	-0.019	-0.001	46.466	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	229	LYS	1	0.917	0.940	48.389	6.120	6.120	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.819	0.906	40.734	7.534	7.534	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.011	0.002	40.295	0.104	0.104	0.000	0.000	0.000	0.000
226	A	232	LYS	1	0.761	0.874	38.630	7.566	7.566	0.000	0.000	0.000	0.000
227	A	233	ILE	0	0.055	0.032	34.018	0.084	0.084	0.000	0.000	0.000	0.000
228	A	234	SER	0	-0.034	-0.021	32.988	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	235	VAL	0	0.063	0.044	28.216	0.133	0.133	0.000	0.000	0.000	0.000
230	A	236	ARG	1	0.873	0.930	30.375	8.772	8.772	0.000	0.000	0.000	0.000
231	A	237	GLN	0	0.065	0.033	24.473	0.294	0.294	0.000	0.000	0.000	0.000
232	A	238	TYR	0	-0.067	-0.054	29.131	0.372	0.372	0.000	0.000	0.000	0.000
233	A	239	ALA	0	0.031	0.007	28.445	-0.163	-0.163	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.799	-0.890	30.455	-8.704	-8.704	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.008	0.007	29.817	-0.267	-0.267	0.000	0.000	0.000	0.000
236	A	242	CYS	0	-0.058	-0.030	32.208	0.415	0.415	0.000	0.000	0.000	0.000
237	A	243	LEU	0	0.033	0.014	31.279	0.139	0.139	0.000	0.000	0.000	0.000
238	A	244	PHE	0	-0.030	-0.013	34.208	-0.160	-0.160	0.000	0.000	0.000	0.000
239	A	245	ASN	0	-0.023	-0.022	35.300	0.426	0.426	0.000	0.000	0.000	0.000
240	A	246	THR	0	-0.019	-0.004	35.430	-0.270	-0.270	0.000	0.000	0.000	0.000
241	A	247	ALA	0	0.054	0.042	34.331	0.176	0.176	0.000	0.000	0.000	0.000
242	A	248	GLN	0	0.000	-0.004	34.263	-0.339	-0.339	0.000	0.000	0.000	0.000
243	A	249	TYR	0	0.040	0.034	31.018	0.104	0.104	0.000	0.000	0.000	0.000
244	A	250	LYS	1	0.819	0.898	32.194	9.065	9.065	0.000	0.000	0.000	0.000
245	A	251	CYS	0	-0.023	0.017	28.326	0.103	0.103	0.000	0.000	0.000	0.000
246	A	252	PRO	0	-0.024	-0.014	29.721	-0.166	-0.166	0.000	0.000	0.000	0.000
247	A	253	VAL	0	0.010	0.000	25.230	-0.225	-0.225	0.000	0.000	0.000	0.000
248	A	254	ALA	0	0.056	0.035	25.892	-0.403	-0.403	0.000	0.000	0.000	0.000
249	A	255	MET	0	-0.081	-0.053	28.421	0.372	0.372	0.000	0.000	0.000	0.000
250	A	256	GLU	-1	-0.783	-0.885	31.452	-9.102	-9.102	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.795	-0.886	34.164	-7.757	-7.757	0.000	0.000	0.000	0.000
252	A	258	ALA	0	0.068	0.048	37.534	0.138	0.138	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.852	-0.922	39.348	-7.244	-7.244	0.000	0.000	0.000	0.000
254	A	260	ASP	-1	-0.765	-0.851	40.616	-7.620	-7.620	0.000	0.000	0.000	0.000
255	A	261	THR	0	-0.042	-0.032	43.820	0.096	0.096	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.012	0.005	47.330	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.039	0.024	49.885	0.067	0.067	0.000	0.000	0.000	0.000
258	A	264	PRO	0	0.005	0.017	53.577	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	265	SER	0	-0.049	-0.012	56.566	0.050	0.050	0.000	0.000	0.000	0.000
260	A	266	SER	0	-0.038	-0.021	53.056	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	267	THR	0	-0.022	-0.032	49.504	0.002	0.002	0.000	0.000	0.000	0.000
262	A	268	PHE	0	0.003	0.005	42.639	0.030	0.030	0.000	0.000	0.000	0.000
263	A	269	CYS	0	-0.020	-0.005	43.223	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	270	LYS	1	0.819	0.912	37.446	8.229	8.229	0.000	0.000	0.000	0.000
265	A	271	VAL	0	0.014	0.018	34.268	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	272	TYR	0	-0.030	-0.040	34.897	0.013	0.013	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.044	-0.035	28.707	-0.156	-0.156	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.018	0.008	28.196	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.071	0.035	21.789	0.139	0.139	0.000	0.000	0.000	0.000
270	A	276	PRO	0	-0.049	-0.016	23.539	0.039	0.039	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.027	-0.015	20.767	-0.595	-0.595	0.000	0.000	0.000	0.000
272	A	278	LEU	0	-0.012	0.005	16.978	0.617	0.617	0.000	0.000	0.000	0.000
273	A	279	ALA	0	0.003	0.005	19.505	-0.370	-0.370	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.054	0.017	17.545	-1.077	-1.077	0.000	0.000	0.000	0.000
275	A	281	ASN	0	-0.051	-0.021	18.665	-0.521	-0.521	0.000	0.000	0.000	0.000
276	A	282	ARG	1	0.829	0.890	14.399	17.990	17.990	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.812	-0.884	21.178	-12.056	-12.056	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.867	0.928	24.448	11.285	11.285	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.926	0.930	26.207	11.742	11.742	0.000	0.000	0.000	0.000
280	A	286	GLY	0	0.057	0.043	27.179	-0.307	-0.307	0.000	0.000	0.000	0.000
281	A	287	LEU	0	-0.073	-0.046	23.682	0.224	0.224	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.015	0.004	24.512	-0.311	-0.311	0.000	0.000	0.000	0.000
283	A	289	LEU	0	0.005	-0.001	19.085	-0.157	-0.157	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.763	-0.870	15.541	-18.831	-18.831	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.052	0.012	15.805	-0.664	-0.664	0.000	0.000	0.000	0.000
286	A	292	LYS	1	0.751	0.844	16.270	16.613	16.613	0.000	0.000	0.000	0.000
287	A	293	LEU	0	0.042	0.026	16.097	-1.004	-1.004	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.856	0.929	15.995	15.599	15.599	0.000	0.000	0.000	0.000
289	A	295	HIS	0	0.023	0.028	11.382	-0.523	-0.523	0.000	0.000	0.000	0.000
290	A	296	GLU	-1	-0.881	-0.940	9.595	-25.362	-25.362	0.000	0.000	0.000	0.000
291	A	297	ASP	-1	-0.821	-0.912	8.314	-29.200	-29.200	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.059	-0.024	10.467	0.173	0.173	0.000	0.000	0.000	0.000
293	A	299	ASN	0	-0.021	-0.013	13.136	0.316	0.316	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.016	0.001	16.565	0.544	0.544	0.000	0.000	0.000	0.000
295	A	301	ALA	0	-0.034	-0.004	19.633	-0.440	-0.440	0.000	0.000	0.000	0.000
296	A	302	SER	0	0.046	0.040	20.250	0.230	0.230	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.005	-0.018	21.946	0.199	0.199	0.000	0.000	0.000	0.000
298	A	304	THR	0	-0.009	-0.004	25.428	-0.162	-0.162	0.000	0.000	0.000	0.000
299	A	305	LEU	0	0.018	0.011	25.458	0.437	0.437	0.000	0.000	0.000	0.000
300	A	306	LEU	0	-0.051	-0.031	28.501	0.017	0.017	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.869	0.945	26.133	11.312	11.312	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.877	-0.946	33.161	-8.742	-8.742	0.000	0.000	0.000	0.000
303	A	309	GLY	0	-0.017	0.000	37.003	0.075	0.075	0.000	0.000	0.000	0.000
304	A	310	ALA	0	-0.039	-0.008	33.381	0.050	0.050	0.000	0.000	0.000	0.000
305	A	311	ASN	0	-0.032	-0.027	35.493	-0.144	-0.144	0.000	0.000	0.000	0.000
306	A	312	ARG	1	0.923	0.928	33.811	8.615	8.615	0.000	0.000	0.000	0.000
307	A	313	GLU	-1	-0.857	-0.918	33.067	-8.487	-8.487	0.000	0.000	0.000	0.000
308	A	314	ILE	0	-0.049	-0.036	31.758	-0.281	-0.281	0.000	0.000	0.000	0.000
309	A	315	LEU	0	0.025	0.002	28.460	-0.391	-0.391	0.000	0.000	0.000	0.000
310	A	316	GLY	0	-0.003	0.002	27.882	-0.448	-0.448	0.000	0.000	0.000	0.000
311	A	317	ILE	0	-0.057	-0.043	25.837	0.265	0.265	0.000	0.000	0.000	0.000
312	A	318	ILE	0	0.006	0.013	27.625	-0.296	-0.296	0.000	0.000	0.000	0.000
313	A	319	VAL	0	0.016	-0.003	25.068	0.109	0.109	0.000	0.000	0.000	0.000
314	A	320	SER	0	-0.036	-0.004	28.046	0.075	0.075	0.000	0.000	0.000	0.000
315	A	321	TYR	0	0.029	-0.015	23.469	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	322	LYS	1	0.862	0.927	29.747	8.674	8.674	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.056	0.039	31.160	-0.128	-0.128	0.000	0.000	0.000	0.000
318	A	324	LYS	1	0.778	0.877	33.398	8.049	8.049	0.000	0.000	0.000	0.000
319	A	325	VAL	0	0.057	0.043	36.666	-0.143	-0.143	0.000	0.000	0.000	0.000
320	A	326	LYS	1	0.786	0.865	39.108	7.366	7.366	0.000	0.000	0.000	0.000
321	A	327	LEU	0	0.068	0.048	42.121	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.002	-0.009	44.022	0.082	0.082	0.000	0.000	0.000	0.000
323	A	329	VAL	0	0.020	0.012	46.691	0.063	0.063	0.000	0.000	0.000	0.000
324	A	330	SER	0	-0.017	-0.003	50.397	0.028	0.028	0.000	0.000	0.000	0.000
325	A	331	ARG	1	0.866	0.937	53.150	5.560	5.560	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.012	-0.011	55.688	0.012	0.012	0.000	0.000	0.000	0.000
327	A	333	GLY	0	-0.003	-0.016	58.899	0.082	0.082	0.000	0.000	0.000	0.000
328	A	334	LEU	0	-0.022	-0.008	60.765	0.057	0.057	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.017	-0.003	61.160	0.063	0.063	0.000	0.000	0.000	0.000
330	A	336	GLY	0	0.015	0.007	62.932	0.024	0.024	0.000	0.000	0.000	0.000
331	A	337	ASP	-1	-0.802	-0.870	58.094	-5.526	-5.526	0.000	0.000	0.000	0.000
332	A	338	LEU	0	0.053	0.037	57.232	-0.038	-0.038	0.000	0.000	0.000	0.000
333	A	339	ALA	0	0.013	0.000	52.341	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	340	SER	0	-0.050	-0.058	50.035	0.056	0.056	0.000	0.000	0.000	0.000
335	A	341	SER	0	-0.005	0.011	50.606	-0.050	-0.050	0.000	0.000	0.000	0.000
336	A	342	ASP	-1	-0.790	-0.867	45.429	-6.984	-6.984	0.000	0.000	0.000	0.000
337	A	343	VAL	0	-0.010	-0.005	46.946	0.112	0.112	0.000	0.000	0.000	0.000
338	A	344	ALA	0	-0.011	-0.015	42.260	-0.123	-0.123	0.000	0.000	0.000	0.000
339	A	345	VAL	0	0.044	0.033	40.505	0.126	0.126	0.000	0.000	0.000	0.000
340	A	346	GLU	-1	-0.831	-0.906	37.623	-8.260	-8.260	0.000	0.000	0.000	0.000
341	A	347	LEU	0	0.042	0.028	35.223	0.124	0.124	0.000	0.000	0.000	0.000
342	A	348	PRO	0	-0.019	-0.020	33.315	-0.299	-0.299	0.000	0.000	0.000	0.000
343	A	349	PHE	0	0.018	0.023	26.120	0.074	0.074	0.000	0.000	0.000	0.000
344	A	350	THR	0	-0.070	-0.034	26.491	-0.161	-0.161	0.000	0.000	0.000	0.000
345	A	351	LEU	0	0.007	0.019	21.507	-0.086	-0.086	0.000	0.000	0.000	0.000
346	A	352	MET	0	-0.023	-0.015	20.811	-0.132	-0.132	0.000	0.000	0.000	0.000
347	A	353	HIS	0	0.034	0.001	12.099	-1.172	-1.172	0.000	0.000	0.000	0.000
348	A	354	PRO	0	0.004	-0.003	14.352	0.729	0.729	0.000	0.000	0.000	0.000
349	A	355	LYS	1	0.937	0.984	15.432	14.405	14.405	0.000	0.000	0.000	0.000
350	A	356	PRO	0	-0.024	0.002	11.262	-1.124	-1.124	0.000	0.000	0.000	0.000
351	A	385	ASP	-1	-0.807	-0.901	7.374	-23.348	-23.348	0.000	0.000	0.000	0.000
352	A	386	ILE	0	-0.029	-0.015	3.883	-1.922	-1.640	0.002	-0.052	-0.233	0.000
353	A	387	VAL	0	0.038	0.026	2.317	0.942	2.591	1.092	-0.765	-1.977	-0.001
354	A	388	PHE	0	0.004	-0.007	2.542	-7.472	-5.400	1.709	-1.962	-1.819	-0.021
355	A	389	GLU	-1	-0.780	-0.872	1.728	-106.407	-109.341	22.305	-9.500	-9.870	-0.101
356	A	390	ASP	-1	-0.831	-0.908	5.066	-24.183	-24.110	-0.001	-0.005	-0.067	0.000
357	A	391	PHE	0	0.012	-0.002	7.169	-3.942	-3.942	0.000	0.000	0.000	0.000
358	A	392	ALA	0	-0.048	-0.017	9.175	0.512	0.512	0.000	0.000	0.000	0.000
359	A	393	ARG	1	0.780	0.870	7.816	24.567	24.567	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)