FMO DATABASE

FMODB ID: 148VZ

Calculation Name: 1PSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PSW

Chain ID: A

ChEMBL ID:

UniProt ID: P37692

Base Structure: X-ray

Registration Date: 2023-06-19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5135334.883694
FMO2-HF: Nuclear repulsion	5003320.700695
FMO2-HF: Total energy	-132014.182999
FMO2-MP2: Total energy	-132394.465094

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:MET)

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

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.
-21.001	-9.698	11.648	-8.132	-14.818	-0.058

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.006

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	ILE	0	0.009	-0.009	2.374	0.302	2.830	1.619	-1.075	-3.073	0.002
4	A	4	LEU	0	-0.021	0.005	5.203	-0.876	-0.835	-0.001	-0.013	-0.026	0.000
5	A	5	VAL	0	-0.006	-0.014	8.687	0.173	0.173	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.039	-0.011	10.995	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.076	0.023	14.704	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.040	-0.013	16.303	0.005	0.005	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.017	-0.026	19.800	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.030	0.018	22.654	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.053	0.025	22.825	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.085	0.049	22.954	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.913	-0.960	20.954	0.118	0.118	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.020	-0.010	17.374	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.029	0.040	18.120	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.013	-0.001	18.910	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.084	-0.053	14.871	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.046	-0.009	13.901	0.040	0.040	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.014	-0.018	13.811	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.052	-0.004	9.835	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.012	-0.017	9.250	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.899	0.942	9.384	0.070	0.070	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.036	-0.025	10.720	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.057	-0.040	5.591	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.017	-0.022	6.162	-0.209	-0.209	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.010	0.021	7.824	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.860	0.937	7.842	0.429	0.429	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.048	-0.021	2.823	-0.111	0.640	0.121	-0.138	-0.734	-0.001
29	A	29	PRO	0	0.019	0.022	4.538	-0.304	-0.084	-0.001	-0.028	-0.190	0.000
30	A	30	GLN	0	0.003	-0.016	3.020	-3.848	-2.140	0.172	-0.731	-1.150	-0.006
31	A	31	ALA	0	0.029	0.030	2.072	-9.016	-7.845	5.097	-3.007	-3.261	-0.034
32	A	32	ILE	0	-0.005	-0.001	3.159	2.015	2.898	0.029	-0.056	-0.856	0.000
33	A	33	ILE	0	0.010	0.007	5.178	0.582	0.599	-0.001	-0.015	-0.001	0.000
34	A	34	ASP	-1	-0.698	-0.808	7.188	0.477	0.477	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.034	0.013	10.226	0.147	0.147	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.033	0.000	12.882	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.024	0.002	15.841	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.030	-0.006	19.004	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.044	0.020	22.028	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.023	0.003	23.852	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.017	0.002	20.313	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.933	0.975	18.754	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.006	0.000	20.514	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.050	0.040	20.256	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.025	-0.007	15.064	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.092	-0.043	17.067	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.831	0.899	19.269	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.055	-0.011	15.250	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.021	0.013	15.086	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.834	-0.913	10.636	-0.384	-0.384	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.075	-0.038	9.927	-0.109	-0.109	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.059	-0.024	8.904	-0.042	-0.042	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.837	-0.922	11.042	0.413	0.413	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.014	0.007	13.230	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.018	13.011	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.007	0.012	16.394	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.035	-0.017	19.914	0.014	0.014	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.628	-0.768	27.089	0.202	0.202	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.023	-0.012	26.314	0.021	0.021	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.004	-0.001	25.941	0.017	0.017	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.845	-0.936	25.976	0.199	0.199	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.830	0.875	22.012	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.939	0.981	21.148	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.964	0.992	21.577	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.037	0.018	19.053	0.017	0.017	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.025	0.006	17.310	0.036	0.036	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.017	-0.033	16.984	0.072	0.072	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.025	-0.013	18.022	0.017	0.017	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.015	0.002	13.723	0.022	0.022	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.843	0.932	12.896	-0.339	-0.339	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.942	-0.966	12.801	0.487	0.487	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.772	0.888	10.044	-0.489	-0.489	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.887	0.953	8.699	-0.551	-0.551	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.041	-0.055	6.646	0.189	0.189	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.809	-0.893	2.463	-2.261	0.284	3.902	-2.624	-3.823	-0.023
76	A	83	ARG	1	0.877	0.921	3.319	-5.760	-4.321	0.712	-0.440	-1.710	0.004
77	A	84	ALA	0	0.017	0.003	5.491	-0.473	-0.473	-0.001	-0.005	0.006	0.000
78	A	85	TYR	0	0.021	0.024	6.099	0.213	0.213	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.032	-0.017	10.836	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.024	-0.003	13.096	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.005	0.010	16.577	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.027	-0.020	19.512	0.042	0.042	0.000	0.000	0.000	0.000
83	A	90	SER	0	0.016	0.019	22.122	0.004	0.004	0.000	0.000	0.000	0.000
84	A	91	PHE	0	0.065	0.023	21.781	0.037	0.037	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.874	0.898	21.723	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.057	-0.032	19.380	0.026	0.026	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.036	0.014	16.936	0.042	0.042	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.037	-0.008	17.338	0.032	0.032	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.024	0.003	15.820	0.018	0.018	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.056	0.016	12.374	0.013	0.013	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.009	0.017	13.744	0.055	0.055	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.029	-0.018	15.989	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.032	0.021	13.420	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	101	GLY	0	-0.044	-0.018	13.607	0.032	0.032	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.017	0.007	8.009	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.014	0.021	6.744	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	104	HIS	0	-0.038	-0.014	5.295	-0.430	-0.430	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.848	0.920	8.495	-0.380	-0.380	0.000	0.000	0.000	0.000
99	A	106	THR	0	0.006	-0.023	10.285	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.025	0.006	11.936	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.014	-0.007	15.037	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.914	0.947	18.531	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.001	0.002	21.075	0.007	0.007	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.862	-0.921	22.985	0.189	0.189	0.000	0.000	0.000	0.000
105	A	112	MET	0	0.000	-0.017	24.410	0.010	0.010	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.895	0.986	17.201	-0.388	-0.388	0.000	0.000	0.000	0.000
107	A	114	TYR	0	0.018	-0.018	19.647	0.035	0.035	0.000	0.000	0.000	0.000
108	A	115	GLY	0	0.016	0.029	20.119	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.050	-0.035	18.055	0.028	0.028	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.007	0.018	14.249	0.080	0.080	0.000	0.000	0.000	0.000
111	A	118	ASN	0	-0.026	-0.017	11.539	0.010	0.010	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.756	-0.847	11.967	0.680	0.680	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.000	0.017	14.075	0.013	0.013	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.837	0.904	11.827	-0.629	-0.629	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.000	-0.019	18.371	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.025	-0.013	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.823	-0.898	23.338	0.081	0.081	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.928	0.920	26.016	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.901	-0.936	27.554	0.049	0.049	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.020	0.012	25.198	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	128	TRP	0	-0.063	-0.025	19.086	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	PRO	0	0.080	0.051	24.311	0.015	0.015	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.030	0.023	23.697	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.044	-0.014	20.930	0.013	0.013	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.043	0.006	18.949	0.024	0.024	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.830	-0.919	18.257	0.035	0.035	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.836	0.903	18.240	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.020	-0.016	15.287	0.070	0.070	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.024	0.015	13.933	0.070	0.070	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.032	0.012	13.381	0.027	0.027	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.073	-0.030	12.261	0.053	0.053	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.016	0.003	9.095	0.233	0.233	0.000	0.000	0.000	0.000
133	A	140	TYR	0	0.008	0.004	9.089	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.886	-0.941	10.136	0.464	0.464	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.881	0.925	12.625	-0.405	-0.405	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.036	-0.002	15.491	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.021	-0.015	14.887	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	145	MET	0	-0.025	0.009	15.307	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.842	0.917	18.954	0.010	0.010	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.024	-0.019	22.520	0.003	0.003	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.060	0.020	21.324	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.044	-0.017	21.874	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.796	-0.893	20.316	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.026	-0.011	16.310	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.037	-0.022	14.957	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	153	GLN	0	0.003	0.029	17.944	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	154	PRO	0	0.002	-0.010	19.557	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.004	-0.002	17.978	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.001	0.003	13.555	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	157	TRP	0	0.035	0.029	17.085	0.026	0.026	0.000	0.000	0.000	0.000
151	A	158	PRO	0	-0.002	0.014	18.321	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	159	GLN	0	0.003	-0.006	19.047	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.012	0.005	19.472	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.015	0.010	21.674	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.006	-0.002	23.829	0.004	0.004	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.038	-0.034	26.658	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.765	-0.893	28.647	-0.071	-0.071	0.000	0.000	0.000	0.000
158	A	165	GLY	0	0.015	0.014	31.338	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.758	-0.834	25.905	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.883	0.932	30.573	0.084	0.084	0.000	0.000	0.000	0.000
161	A	168	SER	0	0.007	0.018	33.062	0.007	0.007	0.000	0.000	0.000	0.000
162	A	169	TYR	0	0.009	0.003	32.531	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	THR	0	0.009	-0.020	31.913	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	CYS	0	-0.004	-0.006	34.449	0.005	0.005	0.000	0.000	0.000	0.000
165	A	172	ASN	0	-0.022	-0.015	37.468	0.005	0.005	0.000	0.000	0.000	0.000
166	A	173	GLN	0	-0.029	0.006	33.249	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.026	-0.021	33.746	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.067	-0.033	39.001	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	LEU	0	-0.005	0.007	37.991	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.016	-0.007	42.058	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.018	-0.020	42.205	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.921	-0.941	43.694	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	180	ARG	1	0.835	0.915	45.294	0.014	0.014	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.003	0.028	42.073	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	MET	0	0.032	0.009	36.882	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	ILE	0	-0.004	0.015	39.345	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.026	0.005	36.681	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	PHE	0	-0.012	-0.012	37.728	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	CYS	0	-0.028	-0.016	32.842	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	PRO	0	0.064	0.028	36.141	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.031	0.019	36.371	0.002	0.002	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.009	-0.010	34.123	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.863	-0.924	29.130	0.055	0.055	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.059	-0.044	29.107	0.004	0.004	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.043	0.039	34.259	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	PRO	0	0.006	-0.012	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.036	0.029	40.333	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.789	0.882	32.742	-0.052	-0.052	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.897	0.961	38.427	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	197	TRP	0	0.000	0.001	40.230	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.023	-0.005	42.507	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	HIS	0	0.039	0.037	45.021	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	TYR	0	0.048	0.008	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.037	-0.028	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	TYR	0	-0.017	-0.024	39.192	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.003	0.011	45.240	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.847	-0.913	48.245	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.004	-0.008	43.339	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	ALA	0	0.015	0.005	45.925	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.815	0.907	47.138	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	208	GLN	0	0.003	0.005	49.275	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.012	0.006	43.734	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.068	-0.037	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.952	-0.967	49.441	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.873	-0.916	47.811	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	213	GLY	0	-0.054	-0.020	49.703	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.001	-0.011	42.606	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	215	GLN	0	-0.086	-0.034	42.914	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	VAL	0	0.002	-0.015	42.119	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.008	0.008	37.854	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.024	0.006	38.966	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.038	0.005	33.553	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	GLY	0	0.035	-0.006	33.878	0.002	0.002	0.000	0.000	0.000	0.000
214	A	221	SER	0	-0.106	-0.072	32.464	0.002	0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.102	0.017	33.982	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	223	LYS	1	0.908	0.952	32.402	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	224	ASP	-1	-0.814	-0.877	35.349	0.039	0.039	0.000	0.000	0.000	0.000
218	A	225	HIS	0	0.005	0.014	38.552	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.913	-0.956	40.733	0.033	0.033	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.006	-0.003	41.110	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.007	-0.004	42.012	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.003	-0.015	42.948	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	GLU	-1	-0.907	-0.946	46.201	0.020	0.020	0.000	0.000	0.000	0.000
224	A	231	ILE	0	-0.052	-0.024	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	LEU	0	0.011	-0.007	45.695	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.038	-0.006	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.042	-0.014	50.729	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.062	-0.022	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ASN	0	0.040	0.030	52.764	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.048	0.004	53.960	0.000	0.000	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.902	-0.961	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.030	0.002	51.459	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	GLN	0	-0.043	-0.026	49.781	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	ALA	0	-0.032	0.005	49.033	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	TRP	0	-0.019	-0.013	47.187	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	243	CYS	0	-0.011	0.002	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.867	0.939	40.804	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	245	ASN	0	0.023	-0.012	40.895	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.001	0.000	36.609	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	ALA	0	-0.015	0.008	36.307	0.002	0.002	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.059	-0.040	35.238	0.002	0.002	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.855	-0.907	36.132	0.017	0.017	0.000	0.000	0.000	0.000
243	A	250	THR	0	-0.033	0.003	31.884	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	251	GLN	0	-0.033	-0.013	27.996	0.013	0.013	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.008	-0.029	24.289	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.851	-0.931	24.621	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.041	0.012	25.967	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.006	0.010	28.817	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	VAL	0	-0.022	-0.014	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.024	-0.010	27.412	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.021	0.006	29.367	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	ILE	0	0.009	0.012	29.628	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.019	-0.018	28.746	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	ALA	0	-0.048	-0.025	30.763	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	262	CYS	0	-0.072	-0.009	34.141	0.004	0.004	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.891	0.936	35.276	0.037	0.037	0.000	0.000	0.000	0.000
257	A	264	ALA	0	0.012	0.007	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	ILE	0	-0.029	-0.009	32.774	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	VAL	0	0.032	0.031	36.008	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.016	-0.025	32.852	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	ASN	0	0.053	0.052	35.896	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	ASP	-1	-0.746	-0.847	31.787	0.036	0.036	0.000	0.000	0.000	0.000
263	A	270	SER	0	-0.049	-0.025	31.225	0.006	0.006	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.028	-0.009	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.013	-0.011	27.033	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	273	MET	0	-0.005	0.025	29.089	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	274	HIS	0	-0.004	-0.026	24.359	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.005	0.001	24.560	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	276	ALA	0	0.036	0.014	25.919	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.014	-0.005	26.449	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.004	0.004	22.294	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.042	-0.020	24.117	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	280	ASN	0	-0.082	-0.037	26.449	0.002	0.002	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.760	0.858	28.442	0.055	0.055	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.017	0.002	31.665	0.003	0.003	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.020	-0.011	31.191	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	VAL	0	0.034	0.025	34.838	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	285	ALA	0	-0.020	-0.018	33.789	0.003	0.003	0.000	0.000	0.000	0.000
279	A	286	LEU	0	0.014	0.002	35.899	0.000	0.000	0.000	0.000	0.000	0.000
280	A	287	TYR	0	-0.035	-0.049	31.697	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	GLY	0	0.066	0.027	38.449	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.028	-0.007	39.346	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.067	-0.041	34.677	0.002	0.002	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.032	-0.054	35.021	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	292	PRO	0	-0.008	-0.003	31.814	0.005	0.005	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.816	-0.895	30.616	0.024	0.024	0.000	0.000	0.000	0.000
287	A	294	PHE	0	-0.038	-0.005	24.328	0.006	0.006	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.012	-0.026	24.823	0.006	0.006	0.000	0.000	0.000	0.000
289	A	296	PRO	0	0.072	0.054	26.527	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	PRO	0	-0.009	-0.007	27.011	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.027	-0.015	22.409	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	299	SER	0	0.045	0.010	25.631	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	300	HIS	0	0.026	0.010	27.485	0.012	0.012	0.000	0.000	0.000	0.000
294	A	301	LYS	1	0.861	0.941	30.880	0.073	0.073	0.000	0.000	0.000	0.000
295	A	302	ALA	0	0.017	0.031	31.343	0.004	0.004	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.890	0.951	33.268	0.037	0.037	0.000	0.000	0.000	0.000
297	A	304	VAL	0	-0.017	-0.009	33.946	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	ILE	0	0.033	0.025	36.892	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.843	0.919	38.404	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	307	LEU	0	0.003	0.009	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	ILE	0	-0.011	0.007	42.499	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.000	-0.011	41.299	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	GLY	0	-0.004	0.007	37.279	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	GLU	-1	-0.961	-0.991	43.734	0.046	0.046	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.008	0.004	44.786	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	323	TYR	0	-0.026	-0.019	43.428	0.002	0.002	0.000	0.000	0.000	0.000
307	A	324	HIS	0	0.056	0.047	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	325	GLN	0	0.005	-0.021	45.581	0.000	0.000	0.000	0.000	0.000	0.000
309	A	326	SER	0	-0.004	-0.023	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	327	LEU	0	-0.008	-0.004	40.232	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.012	-0.004	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	329	ASP	-1	-0.853	-0.910	48.023	0.010	0.010	0.000	0.000	0.000	0.000
313	A	330	ILE	0	-0.088	-0.026	42.638	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	331	THR	0	0.044	0.014	46.839	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	PRO	0	0.065	0.009	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	333	GLN	0	-0.010	-0.010	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	334	ARG	1	0.967	0.997	45.645	0.001	0.001	0.000	0.000	0.000	0.000
318	A	335	VAL	0	-0.018	-0.020	42.092	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	336	LEU	0	0.007	0.004	43.995	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.859	-0.906	45.961	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	338	GLU	-1	-0.979	-0.988	40.841	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	339	LEU	0	-0.020	-0.022	40.140	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	340	ASN	0	-0.017	-0.037	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.007	0.009	43.190	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.045	-0.030	37.184	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	343	LEU	0	-0.015	-0.007	39.654	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.018	0.019	41.455	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	345	GLN	0	-0.078	-0.040	36.278	0.000	0.000	0.000	0.000	0.000	0.000
329	A	346	GLU	-1	-0.815	-0.881	35.295	-0.062	-0.062	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.895	-0.919	38.953	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	348	ALA	0	-0.047	-0.014	40.698	-0.003	-0.003	0.000	0.000	0.000	0.000

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