FMO DATABASE

FMODB ID: R9LJ8

Calculation Name: 1BWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BWD

Chain ID: A

ChEMBL ID:

UniProt ID: P08078

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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5751860.684464
FMO2-HF: Nuclear repulsion	5616563.198315
FMO2-HF: Total energy	-135297.486149
FMO2-MP2: Total energy	-135695.238449

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-159.78	-156.943	0.052	-1.468	-1.422	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.925 / q_NPA : 0.960

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.054	0.031	3.611	-6.058	-3.966	-0.003	-0.988	-1.101	0.002
4	A	4	VAL	0	0.019	0.025	5.904	2.474	2.474	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.011	-0.035	5.895	-3.064	-3.064	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.003	0.006	7.952	0.679	0.679	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.037	0.024	7.933	3.115	3.115	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.012	-0.018	13.178	1.769	1.769	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.757	-0.879	16.269	-16.567	-16.567	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.014	0.000	16.921	0.988	0.988	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.832	-0.906	13.071	-20.914	-20.914	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.051	-0.057	13.112	0.689	0.689	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.043	-0.007	12.934	-1.898	-1.898	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.792	-0.894	7.700	-36.094	-36.094	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.811	-0.872	9.837	-24.918	-24.918	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.017	-0.010	12.288	-0.258	-0.258	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.002	0.017	15.437	0.069	0.069	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.030	-0.017	17.774	0.312	0.312	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.071	0.012	21.399	0.220	0.220	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.070	-0.019	24.054	0.173	0.173	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.065	0.026	27.557	0.027	0.027	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.033	-0.021	30.230	0.309	0.309	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.012	32.134	0.278	0.278	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.051	-0.026	32.871	0.070	0.070	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.806	0.883	34.255	8.413	8.413	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.022	0.024	36.303	-0.229	-0.229	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.009	0.001	36.981	0.112	0.112	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.041	0.020	39.156	0.234	0.234	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.007	0.009	41.605	-0.142	-0.142	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.719	-0.847	40.075	-7.819	-7.819	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.841	0.952	42.241	6.979	6.979	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.024	-0.021	37.398	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.030	0.006	38.054	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.008	0.005	39.263	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.053	-0.034	40.721	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.040	-0.038	35.410	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.846	-0.893	35.425	-9.004	-9.004	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.030	-0.027	37.864	0.119	0.119	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.042	0.026	42.428	0.198	0.198	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.074	-0.050	44.808	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-1.025	-0.984	43.738	-7.193	-7.193	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.081	-0.069	44.862	0.073	0.073	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.937	-0.969	48.442	-5.871	-5.871	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.060	-0.072	49.573	0.039	0.039	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.015	0.017	45.661	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.854	-0.916	46.735	-6.481	-6.481	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.065	-0.043	49.229	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.022	0.013	42.386	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.023	-0.007	43.234	0.058	0.058	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.030	-0.039	42.269	-0.079	-0.079	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.018	-0.016	41.509	0.176	0.176	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.017	-0.006	39.156	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.026	0.007	35.756	0.119	0.119	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.027	0.005	39.750	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.789	-0.883	39.588	-7.820	-7.820	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.831	0.916	39.048	7.069	7.069	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.062	0.029	36.845	-0.115	-0.115	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.012	0.039	34.743	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.811	0.866	34.404	7.691	7.691	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.775	-0.858	34.942	-7.944	-7.944	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.018	-0.042	31.971	-0.226	-0.226	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.735	-0.848	28.491	-11.118	-11.118	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.927	-0.965	30.143	-8.883	-8.883	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.798	-0.869	30.587	-9.379	-9.379	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	-0.009	26.597	-0.365	-0.365	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.038	-0.008	26.077	-0.690	-0.690	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.010	-0.019	26.328	-0.357	-0.357	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.000	0.006	22.850	-0.313	-0.313	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.021	0.003	21.842	-0.535	-0.535	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.002	0.023	21.702	-0.570	-0.570	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.797	-0.891	23.186	-11.732	-11.732	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.011	-0.005	19.013	-0.381	-0.381	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.001	-0.008	18.418	-0.853	-0.853	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.753	0.867	19.042	11.135	11.135	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.081	-0.042	19.326	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.035	-0.007	16.317	-0.606	-0.606	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.053	-0.014	14.346	-1.339	-1.339	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.045	-0.040	11.998	0.876	0.876	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.001	-0.004	14.129	-0.318	-0.318	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.762	0.856	11.757	21.321	21.321	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.764	0.847	17.306	12.405	12.405	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.018	0.022	20.451	-0.374	-0.374	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.028	0.036	22.262	0.087	0.087	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.046	-0.026	23.827	0.262	0.262	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.796	0.844	26.092	11.119	11.119	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.824	-0.872	29.438	-8.443	-8.443	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.034	-0.042	29.141	0.183	0.183	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.087	-0.067	33.840	0.212	0.212	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.012	0.005	34.195	0.218	0.218	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	-0.018	35.641	-0.127	-0.127	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.071	-0.028	32.057	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.894	0.949	35.197	7.603	7.603	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	0.015	34.178	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.042	-0.044	36.750	0.189	0.189	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.902	-0.949	38.573	-7.630	-7.630	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.000	-0.013	33.464	0.137	0.137	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.905	-0.975	38.994	-7.429	-7.429	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.039	-0.026	36.741	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.749	-0.826	36.800	-8.007	-8.007	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.005	-0.006	33.249	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.010	-0.018	30.911	0.195	0.195	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.054	0.023	29.499	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.738	-0.825	25.661	-11.805	-11.805	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.002	-0.002	26.049	-0.330	-0.330	0.000	0.000	0.000	0.000
105	A	105	CYS	0	-0.038	-0.018	25.565	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.033	0.011	20.748	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.772	0.871	18.876	14.792	14.792	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.746	-0.881	22.385	-11.606	-11.606	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	-0.006	23.573	0.333	0.333	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.033	-0.012	18.074	-0.193	-0.193	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.017	0.017	18.591	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.015	0.012	13.288	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.021	0.021	14.774	0.091	0.091	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.079	0.034	11.070	0.142	0.142	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.010	0.013	5.920	-2.888	-2.888	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.067	-0.016	8.913	0.703	0.703	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.049	0.028	12.132	0.191	0.191	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.037	-0.031	14.492	0.336	0.336	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.788	-0.869	17.995	-14.077	-14.077	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.046	-0.039	20.637	0.141	0.141	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.025	0.011	23.667	0.079	0.079	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.003	0.012	24.936	0.280	0.280	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.042	0.035	28.974	0.252	0.252	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.026	0.054	32.230	0.347	0.347	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.830	0.889	32.670	7.615	7.615	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.040	0.017	33.325	-0.226	-0.226	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.754	0.840	27.070	10.828	10.828	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.045	0.037	28.487	-0.485	-0.485	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.027	-0.032	26.814	-0.340	-0.340	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.800	-0.868	24.680	-11.614	-11.614	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.034	-0.054	20.711	0.036	0.036	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.049	-0.019	21.702	-0.461	-0.461	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.011	0.013	23.348	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.006	-0.019	18.893	-0.476	-0.476	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.914	0.971	18.169	13.264	13.264	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.892	-0.944	17.288	-14.555	-14.555	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.012	0.000	15.294	-0.813	-0.813	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.013	0.003	13.531	-1.478	-1.478	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.011	0.011	12.597	-1.209	-1.209	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.849	-0.881	10.401	-22.762	-22.762	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.041	-0.055	8.979	-1.401	-1.401	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.001	0.023	7.899	-2.411	-2.411	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.057	0.022	8.038	-1.727	-1.727	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.085	-0.077	4.954	-2.277	-2.277	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.069	-0.036	3.155	-9.566	-8.884	0.056	-0.477	-0.262	-0.004
146	A	146	SER	0	-0.047	-0.023	4.909	-0.148	-0.085	-0.001	-0.003	-0.059	0.000
147	A	147	ARG	1	0.877	0.937	7.470	22.322	22.322	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.003	-0.020	10.470	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.021	-0.013	13.447	0.773	0.773	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.012	-0.003	16.951	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.011	0.010	20.519	0.094	0.094	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.017	23.777	0.058	0.058	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.881	0.943	24.752	11.594	11.594	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.026	0.019	28.416	0.162	0.162	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.917	0.952	31.614	8.163	8.163	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.002	0.009	33.027	0.110	0.110	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.024	0.014	36.357	0.084	0.084	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.821	-0.939	40.070	-7.253	-7.253	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.825	-0.909	42.005	-7.256	-7.256	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.036	-0.004	37.481	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	-0.030	35.851	-0.098	-0.098	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.017	-0.019	41.385	0.185	0.185	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.016	-0.006	44.285	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	GLN	0	0.014	-0.004	45.565	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.027	0.015	44.859	0.124	0.124	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.024	0.000	45.549	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.023	-0.018	41.593	-0.111	-0.111	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.063	-0.046	38.735	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.949	-0.974	39.718	-7.448	-7.448	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.838	0.940	40.870	7.530	7.530	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.024	0.004	34.240	-0.033	-0.033	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.045	-0.032	38.766	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.797	-0.922	35.628	-9.261	-9.261	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.932	-0.958	37.522	-7.661	-7.661	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.868	-0.943	33.165	-9.035	-9.035	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.056	-0.030	29.025	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.025	0.025	30.071	-0.136	-0.136	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.008	-0.021	23.806	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.775	-0.847	27.175	-10.909	-10.909	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.013	-0.016	21.912	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.043	0.035	24.003	-0.183	-0.183	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.021	-0.019	25.670	0.303	0.303	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.065	-0.028	22.218	0.218	0.218	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.034	-0.009	22.884	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.769	0.859	15.552	19.019	19.019	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.006	0.005	19.053	-0.371	-0.371	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.047	0.020	15.395	0.214	0.214	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.001	-0.003	16.375	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.800	-0.858	17.679	-13.007	-13.007	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.008	0.005	18.133	-0.388	-0.388	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.022	-0.005	22.006	0.628	0.628	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.034	-0.063	25.318	-0.450	-0.450	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.019	-0.016	27.360	0.352	0.352	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.037	-0.006	30.687	-0.094	-0.094	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.005	-0.009	33.186	0.198	0.198	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.726	-0.866	35.626	-8.163	-8.163	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.035	-0.016	31.459	0.146	0.146	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.009	-0.015	31.040	-0.462	-0.462	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.029	0.030	31.921	-0.169	-0.169	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.768	-0.846	31.748	-9.675	-9.675	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.007	0.000	31.663	-0.405	-0.405	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.021	0.019	29.042	-0.354	-0.354	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.025	0.026	27.245	-0.534	-0.534	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.900	0.954	27.046	9.413	9.413	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.013	-0.019	21.393	-0.452	-0.452	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.002	-0.014	21.291	-0.499	-0.499	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.017	0.002	22.299	-0.473	-0.473	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.039	-0.014	22.396	-0.262	-0.262	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.065	-0.017	20.230	-0.389	-0.389	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.056	-0.035	17.622	-0.970	-0.970	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.006	0.006	17.421	-0.813	-0.813	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.917	-0.984	18.911	-15.578	-15.578	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.058	-0.009	14.360	-0.245	-0.245	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.022	-0.017	13.281	-0.352	-0.352	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.004	0.009	19.144	0.842	0.842	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.018	-0.018	22.818	-0.138	-0.138	0.000	0.000	0.000	0.000
217	A	217	HIS	1	0.772	0.862	24.468	12.620	12.620	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.048	0.038	27.422	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	219	CYS	0	-0.071	-0.040	30.131	0.267	0.267	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.918	0.920	32.701	9.144	9.144	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.841	0.923	36.183	8.066	8.066	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.028	0.000	31.976	0.115	0.115	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.058	0.021	36.520	0.064	0.064	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.095	-0.034	34.089	0.094	0.094	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.054	0.015	36.149	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.045	0.037	33.211	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	227	HIS	1	0.873	0.923	29.018	10.523	10.523	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.026	0.004	27.236	0.333	0.333	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.749	-0.873	26.456	-11.969	-11.969	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.045	-0.012	28.301	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.045	-0.029	30.992	0.552	0.552	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.025	0.007	27.816	0.251	0.251	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	0.003	26.471	-0.362	-0.362	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.018	0.015	22.935	0.206	0.206	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.023	-0.023	24.087	-0.160	-0.160	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.886	0.935	21.066	11.406	11.406	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.002	0.006	19.048	0.590	0.590	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.030	0.015	21.844	0.244	0.244	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.034	-0.003	25.271	0.527	0.527	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.030	-0.019	26.141	-0.477	-0.477	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.026	0.035	28.303	0.439	0.439	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.031	-0.038	30.654	-0.103	-0.103	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.029	0.012	33.298	0.434	0.434	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.047	0.029	36.032	0.030	0.030	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.084	-0.030	39.328	0.199	0.199	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.872	0.934	35.299	8.873	8.873	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.006	-0.013	33.813	0.026	0.026	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.007	-0.011	37.189	0.127	0.127	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.850	-0.929	37.585	-8.208	-8.208	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.881	-0.927	38.781	-7.766	-7.766	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.085	-0.054	36.850	0.125	0.125	0.000	0.000	0.000	0.000
252	A	252	MET	0	-0.037	-0.001	31.356	-0.203	-0.203	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.044	0.017	29.603	0.080	0.080	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.829	-0.911	31.247	-9.376	-9.376	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.035	-0.024	23.565	0.115	0.115	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.022	0.002	25.718	-0.311	-0.311	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.852	0.926	28.757	8.968	8.968	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.008	0.024	28.067	0.126	0.126	0.000	0.000	0.000	0.000
259	A	259	TRP	0	-0.104	-0.045	22.003	-0.157	-0.157	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.877	-0.934	28.767	-9.587	-9.587	0.000	0.000	0.000	0.000
261	A	261	ASN	0	0.037	0.015	30.223	-0.403	-0.403	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.014	0.003	31.005	0.361	0.361	0.000	0.000	0.000	0.000
263	A	263	THR	0	0.011	-0.008	33.817	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.045	-0.014	35.076	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	265	PRO	0	-0.025	-0.004	36.511	0.217	0.217	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.918	-0.962	39.208	-7.270	-7.270	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.068	-0.035	35.841	-0.032	-0.032	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.006	0.000	39.716	0.220	0.220	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.828	-0.911	40.214	-7.703	-7.703	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.047	-0.011	36.323	0.121	0.121	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.034	0.003	40.615	0.059	0.059	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.001	-0.011	40.735	-0.237	-0.237	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.021	-0.001	41.886	0.212	0.212	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.017	-0.010	42.856	-0.167	-0.167	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.858	-0.887	45.258	-6.331	-6.331	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.903	0.931	45.156	6.573	6.573	0.000	0.000	0.000	0.000
277	A	277	PRO	0	-0.080	-0.022	41.551	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	278	HIS	1	0.875	0.930	35.167	8.741	8.741	0.000	0.000	0.000	0.000
279	A	279	CYS	0	0.028	0.011	35.178	-0.241	-0.241	0.000	0.000	0.000	0.000
280	A	280	SER	0	0.023	0.025	37.158	0.181	0.181	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.083	0.011	37.585	-0.224	-0.224	0.000	0.000	0.000	0.000
282	A	282	TRP	0	0.045	0.015	35.801	-0.203	-0.203	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.014	0.018	32.747	-0.283	-0.283	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.016	-0.002	32.482	-0.296	-0.296	0.000	0.000	0.000	0.000
285	A	285	MET	0	0.010	-0.006	32.040	-0.047	-0.047	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.070	-0.012	27.569	-0.462	-0.462	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.025	-0.010	25.966	-0.180	-0.180	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.018	0.003	19.746	-0.232	-0.232	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.013	0.008	20.492	0.251	0.251	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.026	-0.017	18.647	-0.723	-0.723	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.916	0.946	17.400	13.688	13.688	0.000	0.000	0.000	0.000
292	A	292	PRO	0	0.032	0.019	17.362	0.864	0.864	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.809	-0.894	20.481	-13.549	-13.549	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.018	0.001	21.357	0.553	0.553	0.000	0.000	0.000	0.000
295	A	295	ALA	0	0.036	0.024	22.573	-0.617	-0.617	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.022	0.000	23.782	0.443	0.443	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.019	-0.007	26.361	0.043	0.043	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.727	-0.833	29.894	-8.987	-8.987	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.924	0.930	32.609	8.887	8.887	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.772	0.854	34.898	8.844	8.844	0.000	0.000	0.000	0.000
301	A	301	GLN	0	0.001	0.020	35.002	0.340	0.340	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.018	0.007	36.388	-0.163	-0.163	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.001	0.000	38.429	-0.057	-0.057	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.041	-0.002	32.531	-0.044	-0.044	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.013	0.013	32.845	-0.206	-0.206	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.987	0.993	34.018	7.865	7.865	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.026	0.001	34.291	-0.089	-0.089	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.015	-0.005	29.087	-0.115	-0.115	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.881	-0.934	31.024	-9.670	-9.670	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.810	0.912	32.554	8.630	8.630	0.000	0.000	0.000	0.000
311	A	311	HIS	0	-0.018	-0.002	30.517	0.408	0.408	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.012	0.008	29.229	-0.392	-0.392	0.000	0.000	0.000	0.000
313	A	313	MET	0	-0.050	-0.007	23.180	-0.445	-0.445	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.048	-0.025	25.549	0.828	0.828	0.000	0.000	0.000	0.000
315	A	315	VAL	0	0.015	0.006	26.630	-0.433	-0.433	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.001	0.006	24.598	0.192	0.192	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.028	-0.020	28.315	-0.140	-0.140	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.033	0.027	26.307	0.243	0.243	0.000	0.000	0.000	0.000
319	A	319	GLN	0	-0.044	-0.032	30.688	0.292	0.292	0.000	0.000	0.000	0.000
320	A	320	LEU	0	0.060	0.058	28.225	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.059	-0.076	32.741	0.260	0.260	0.000	0.000	0.000	0.000
322	A	322	HIS	0	-0.013	-0.025	35.593	0.147	0.147	0.000	0.000	0.000	0.000
323	A	323	SER	0	0.005	0.002	33.243	-0.134	-0.134	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.819	0.906	34.478	7.644	7.644	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.011	-0.011	37.251	0.182	0.182	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.018	0.010	32.626	0.088	0.088	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.039	-0.004	33.455	-0.118	-0.118	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.030	-0.008	29.844	-0.274	-0.274	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.014	-0.002	29.025	0.330	0.330	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.026	-0.003	25.169	-0.185	-0.185	0.000	0.000	0.000	0.000
331	A	331	HIS	1	0.758	0.876	21.588	13.100	13.100	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.015	-0.024	23.537	-0.311	-0.311	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.007	0.005	24.745	-0.263	-0.263	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.020	-0.028	19.990	-0.403	-0.403	0.000	0.000	0.000	0.000
335	A	335	LEU	0	-0.009	0.004	15.804	0.085	0.085	0.000	0.000	0.000	0.000
336	A	336	ASP	-1	-0.763	-0.863	14.769	-18.346	-18.346	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.005	-0.008	10.122	-0.149	-0.149	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.774	0.848	5.675	32.046	32.046	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.806	0.935	9.971	20.610	20.610	0.000	0.000	0.000	0.000
340	A	340	THR	0	-0.018	-0.006	8.505	-1.707	-1.707	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.022	0.003	7.777	3.097	3.097	0.000	0.000	0.000	0.000
342	A	342	ALA	0	-0.062	-0.032	7.664	-4.058	-4.058	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.027	0.024	9.497	1.861	1.861	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.882	-0.924	11.780	-19.248	-19.248	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.027	-0.032	15.282	0.422	0.422	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.043	-0.037	15.479	0.591	0.591	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.024	-0.021	21.576	1.000	1.000	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.048	-0.025	22.665	0.288	0.288	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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