FMO DATABASE

FMODB ID: GNZ71

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	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	-5151875.826041
FMO2-HF: Nuclear repulsion	5019861.366489
FMO2-HF: Total energy	-132014.459552
FMO2-MP2: Total energy	-132394.801495

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.
-18.735	-8.515	15.091	-8.796	-16.517	-0.068

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 : -0.039 / q_NPA : -0.009

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	0.007	-0.008	2.417	0.218	2.734	1.871	-1.129	-3.258	0.002
4	A	4	LEU	0	-0.010	0.007	5.221	-0.837	-0.808	-0.001	-0.014	-0.014	0.000
5	A	5	VAL	0	-0.004	-0.011	8.864	0.139	0.139	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.007	-0.005	11.057	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.060	0.020	14.730	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.034	-0.011	16.140	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.023	-0.029	19.647	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.016	0.009	22.548	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.044	0.023	22.631	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.099	0.049	22.994	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.888	-0.944	20.716	0.127	0.127	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.013	-0.008	17.160	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.003	0.020	18.054	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.013	-0.012	18.796	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.041	-0.036	14.791	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.026	-0.011	13.802	0.047	0.047	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.015	-0.018	13.458	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.055	-0.005	9.858	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.023	0.000	8.989	0.031	0.031	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.873	0.921	8.916	0.053	0.053	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.023	-0.017	10.647	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.040	-0.029	5.475	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.026	-0.034	5.940	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.018	0.012	7.449	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.852	0.934	7.772	0.445	0.445	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.050	-0.033	2.578	-0.152	0.673	0.333	-0.189	-0.969	-0.001
29	A	29	PRO	0	0.025	0.021	4.558	-0.588	-0.324	-0.001	-0.036	-0.228	0.000
30	A	30	GLN	0	0.010	-0.016	2.812	-4.712	-2.301	0.471	-1.166	-1.717	-0.011
31	A	31	ALA	0	0.045	0.036	2.027	-8.715	-8.209	7.587	-3.947	-4.146	-0.036
32	A	32	ILE	0	-0.009	0.007	3.111	2.960	3.072	0.051	0.809	-0.972	-0.001
33	A	33	ILE	0	0.002	0.004	5.052	0.892	0.997	-0.001	-0.014	-0.090	0.000
34	A	34	ASP	-1	-0.709	-0.811	6.657	0.452	0.452	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	-0.005	9.863	0.150	0.150	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.042	0.005	12.567	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.035	0.015	15.681	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.033	-0.004	18.854	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.022	0.013	22.112	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.049	0.017	23.530	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.005	0.001	20.140	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.907	0.960	18.151	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.015	0.005	20.412	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.040	0.041	20.311	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.014	-0.022	14.930	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.091	-0.050	17.098	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.811	0.887	19.328	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.040	-0.004	15.110	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.023	0.013	14.694	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.790	-0.878	10.574	-0.375	-0.375	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.072	-0.028	9.624	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.036	-0.014	8.634	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.829	-0.925	10.766	0.415	0.415	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.026	0.021	13.007	0.052	0.052	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.023	-0.013	12.862	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.005	0.009	16.296	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.024	-0.017	19.840	0.018	0.018	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.664	-0.792	26.812	0.199	0.199	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.002	0.005	26.273	0.022	0.022	0.000	0.000	0.000	0.000
60	A	67	GLY	0	0.009	0.001	26.101	0.015	0.015	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.811	-0.906	25.940	0.203	0.203	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.871	0.894	21.794	-0.236	-0.236	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.918	0.977	21.024	-0.210	-0.210	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.878	0.936	21.831	-0.174	-0.174	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.044	0.030	18.923	0.016	0.016	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.036	0.014	17.300	0.036	0.036	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.011	-0.028	16.960	0.070	0.070	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.012	-0.010	17.815	0.019	0.019	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.009	-0.006	13.822	0.030	0.030	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.835	0.925	12.752	-0.338	-0.338	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.944	-0.964	12.559	0.503	0.503	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.757	0.873	9.953	-0.475	-0.475	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.887	0.945	8.438	-0.624	-0.624	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.029	-0.048	6.287	0.213	0.213	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.808	-0.894	2.447	-1.606	0.527	4.555	-2.789	-3.899	-0.023
76	A	83	ARG	1	0.840	0.915	3.460	-4.807	-3.501	0.227	-0.317	-1.217	0.002
77	A	84	ALA	0	0.008	0.002	5.449	-0.344	-0.331	-0.001	-0.004	-0.007	0.000
78	A	85	TYR	0	0.002	0.008	6.272	0.146	0.146	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.050	-0.021	10.986	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.006	0.013	13.403	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.007	0.012	16.828	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.029	0.001	19.765	0.035	0.035	0.000	0.000	0.000	0.000
83	A	90	SER	0	0.062	0.040	21.884	0.008	0.008	0.000	0.000	0.000	0.000
84	A	91	PHE	0	0.030	-0.002	21.683	0.039	0.039	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.854	0.886	21.794	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.043	-0.023	19.355	0.022	0.022	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.056	0.021	17.009	0.039	0.039	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.036	-0.008	17.292	0.036	0.036	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.016	0.012	16.298	0.010	0.010	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.054	0.015	12.364	0.013	0.013	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.005	0.020	13.869	0.050	0.050	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.025	-0.024	16.265	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.023	0.015	13.705	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	101	GLY	0	-0.039	-0.013	13.756	0.050	0.050	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.004	0.014	8.360	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.009	0.020	6.983	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	104	HIS	0	-0.034	-0.024	5.337	-0.427	-0.427	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.843	0.921	8.687	-0.376	-0.376	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.003	-0.025	10.170	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.030	-0.002	12.022	0.007	0.007	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.013	-0.005	15.062	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.922	0.960	18.641	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.034	0.027	21.110	0.011	0.011	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.861	-0.924	23.111	0.192	0.192	0.000	0.000	0.000	0.000
105	A	112	MET	0	-0.024	-0.034	24.470	0.015	0.015	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.847	0.937	17.978	-0.364	-0.364	0.000	0.000	0.000	0.000
107	A	114	TYR	0	0.017	-0.007	19.696	0.036	0.036	0.000	0.000	0.000	0.000
108	A	115	GLY	0	0.023	0.028	19.572	0.008	0.008	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.042	-0.024	18.176	0.027	0.027	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.013	0.008	14.265	0.074	0.074	0.000	0.000	0.000	0.000
111	A	118	ASN	0	0.001	-0.011	11.457	0.011	0.011	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.757	-0.835	11.511	0.683	0.683	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.012	0.014	13.762	0.011	0.011	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.788	0.869	11.849	-0.613	-0.613	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.007	-0.020	18.275	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.023	-0.012	21.829	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.827	-0.893	23.302	0.078	0.078	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.941	0.933	25.432	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.920	-0.947	27.507	0.051	0.051	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.009	0.002	25.493	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	128	TRP	0	-0.048	-0.019	18.787	0.004	0.004	0.000	0.000	0.000	0.000
122	A	129	PRO	0	0.068	0.055	24.374	0.015	0.015	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.001	-0.002	23.634	0.005	0.005	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.049	-0.015	20.826	0.015	0.015	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.057	0.015	18.809	0.025	0.025	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.836	-0.910	18.141	0.046	0.046	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.856	0.918	18.127	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.054	-0.043	15.487	0.074	0.074	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.020	0.011	13.931	0.068	0.068	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.013	0.006	13.274	0.038	0.038	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.058	-0.025	11.923	0.055	0.055	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.003	0.003	8.933	0.267	0.267	0.000	0.000	0.000	0.000
133	A	140	TYR	0	0.030	0.028	9.143	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.831	-0.913	9.278	0.591	0.591	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.854	0.912	12.164	-0.433	-0.433	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.017	-0.002	15.107	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.030	-0.006	14.532	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	145	MET	0	-0.037	0.002	15.371	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.843	0.906	18.679	0.004	0.004	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.025	-0.028	22.277	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.055	0.021	21.219	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.045	-0.021	21.577	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.782	-0.866	20.216	0.002	0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.016	-0.008	16.105	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.038	-0.021	14.924	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	153	GLN	0	0.000	0.013	17.871	0.001	0.001	0.000	0.000	0.000	0.000
147	A	154	PRO	0	0.012	0.000	19.791	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.003	-0.002	18.122	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.009	0.010	13.299	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	157	TRP	0	0.022	0.019	16.844	0.019	0.019	0.000	0.000	0.000	0.000
151	A	158	PRO	0	-0.010	0.005	18.299	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.006	-0.002	19.030	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.016	0.000	19.378	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.014	0.008	21.331	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.001	0.004	23.491	0.005	0.005	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.039	-0.031	26.473	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.771	-0.899	28.780	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	165	GLY	0	0.015	0.018	31.501	0.007	0.007	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.739	-0.824	26.110	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.866	0.932	30.590	0.082	0.082	0.000	0.000	0.000	0.000
161	A	168	SER	0	0.018	0.024	33.010	0.007	0.007	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.015	-0.009	32.473	0.005	0.005	0.000	0.000	0.000	0.000
163	A	170	THR	0	0.002	-0.025	31.815	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	CYS	0	-0.018	-0.018	34.379	0.005	0.005	0.000	0.000	0.000	0.000
165	A	172	ASN	0	-0.007	-0.007	37.436	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	GLN	0	-0.021	0.009	33.180	0.001	0.001	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.016	-0.011	33.597	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.050	-0.027	38.898	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	LEU	0	-0.009	0.004	37.582	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.009	-0.030	41.758	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.022	-0.023	42.146	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.900	-0.910	43.541	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	180	ARG	1	0.830	0.920	45.332	0.013	0.013	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.002	0.024	42.090	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	MET	0	0.031	0.012	36.614	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	ILE	0	-0.010	0.005	39.009	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.036	0.010	36.165	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	PHE	0	-0.018	-0.012	37.232	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	CYS	0	-0.029	-0.019	32.556	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	PRO	0	0.068	0.037	35.793	0.003	0.003	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.040	0.015	35.712	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.007	-0.013	33.894	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.886	-0.933	28.813	0.056	0.056	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.041	-0.033	28.991	0.005	0.005	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.034	0.031	34.107	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	PRO	0	0.000	-0.015	37.600	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.041	0.030	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.795	0.884	32.299	-0.053	-0.053	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.879	0.958	38.407	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	197	TRP	0	0.019	0.004	39.961	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.011	0.001	42.139	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	HIS	0	0.016	0.020	44.794	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	TYR	0	0.056	0.018	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.043	-0.035	46.238	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	TYR	0	-0.003	-0.023	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	203	ALA	0	0.002	0.009	44.957	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.843	-0.914	47.921	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.013	-0.009	43.027	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	206	ALA	0	0.000	-0.005	45.732	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.804	0.903	46.947	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	208	GLN	0	0.003	0.010	48.909	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.016	0.006	43.513	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.068	-0.028	47.521	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.945	-0.958	49.519	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.876	-0.937	47.488	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	213	GLY	0	-0.022	-0.001	49.537	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.020	-0.021	42.647	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	215	GLN	0	-0.081	-0.042	42.604	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	VAL	0	0.007	-0.004	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.018	0.010	37.409	0.002	0.002	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.027	0.005	38.577	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.051	0.011	33.263	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	GLY	0	0.026	-0.012	33.598	0.002	0.002	0.000	0.000	0.000	0.000
214	A	221	SER	0	-0.105	-0.075	32.437	0.002	0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.101	0.020	33.922	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	223	LYS	1	0.900	0.952	32.583	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	224	ASP	-1	-0.804	-0.872	35.272	0.041	0.041	0.000	0.000	0.000	0.000
218	A	225	HIS	0	-0.019	0.003	38.501	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.936	-0.961	40.560	0.034	0.034	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.030	0.008	41.272	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.006	-0.002	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.022	-0.003	42.666	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	GLU	-1	-0.895	-0.939	45.991	0.020	0.020	0.000	0.000	0.000	0.000
224	A	231	ILE	0	-0.047	-0.029	42.775	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.012	-0.010	45.278	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.023	-0.006	48.408	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.041	-0.009	50.362	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.037	-0.018	47.942	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ASN	0	0.037	0.029	52.478	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.031	-0.021	53.583	0.000	0.000	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.890	-0.931	53.631	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.039	0.009	50.966	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	GLN	0	-0.049	-0.040	49.374	0.000	0.000	0.000	0.000	0.000	0.000
234	A	241	ALA	0	-0.036	-0.008	48.770	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	TRP	0	-0.023	-0.004	47.143	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	243	CYS	0	-0.025	-0.005	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.818	0.895	40.603	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	245	ASN	0	0.024	-0.013	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.017	0.010	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	247	ALA	0	-0.013	0.010	35.873	0.002	0.002	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.053	-0.035	34.734	0.002	0.002	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.848	-0.890	35.506	0.016	0.016	0.000	0.000	0.000	0.000
243	A	250	THR	0	-0.054	-0.009	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	251	GLN	0	-0.012	-0.009	27.902	0.013	0.013	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.001	-0.028	24.387	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.848	-0.930	24.482	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.034	0.014	25.839	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.013	0.014	28.738	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	VAL	0	-0.008	-0.006	24.034	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.035	-0.023	27.207	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.022	0.009	29.225	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	ILE	0	0.015	0.010	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.025	-0.023	28.466	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	ALA	0	-0.038	-0.019	30.488	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	262	CYS	0	-0.083	-0.013	34.026	0.004	0.004	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.858	0.917	35.130	0.039	0.039	0.000	0.000	0.000	0.000
257	A	264	ALA	0	0.015	0.010	36.057	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	ILE	0	-0.027	-0.015	32.591	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	VAL	0	0.019	0.026	35.885	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.001	-0.016	32.733	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	ASN	0	0.064	0.055	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	269	ASP	-1	-0.738	-0.814	31.991	0.038	0.038	0.000	0.000	0.000	0.000
263	A	270	SER	0	-0.055	-0.027	31.156	0.006	0.006	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.014	-0.014	27.144	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.004	-0.020	26.869	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	273	MET	0	0.005	0.029	29.060	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	274	HIS	0	-0.008	-0.027	24.206	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.009	-0.010	24.097	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	276	ALA	0	0.034	0.014	25.580	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.019	-0.003	26.473	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.025	0.009	22.168	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.035	-0.007	23.963	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	280	ASN	0	-0.041	-0.028	26.446	0.006	0.006	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.814	0.897	28.398	0.053	0.053	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.008	0.007	31.692	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.020	-0.003	30.863	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	VAL	0	0.039	0.017	34.721	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	ALA	0	-0.004	-0.007	33.574	0.003	0.003	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.013	0.000	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	TYR	0	-0.027	-0.055	31.698	0.002	0.002	0.000	0.000	0.000	0.000
281	A	288	GLY	0	0.069	0.027	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.038	0.004	39.113	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.055	-0.052	34.639	0.001	0.001	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.021	-0.049	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	292	PRO	0	0.032	0.009	31.760	0.005	0.005	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.836	-0.899	30.206	0.029	0.029	0.000	0.000	0.000	0.000
287	A	294	PHE	0	-0.016	0.002	24.131	0.007	0.007	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.030	-0.023	24.994	0.009	0.009	0.000	0.000	0.000	0.000
289	A	296	PRO	0	0.082	0.059	26.232	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	297	PRO	0	0.021	-0.001	26.810	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.025	-0.009	22.151	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	299	SER	0	0.022	-0.004	25.427	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	300	HIS	0	0.030	0.016	26.975	0.011	0.011	0.000	0.000	0.000	0.000
294	A	301	LYS	1	0.836	0.924	30.943	0.073	0.073	0.000	0.000	0.000	0.000
295	A	302	ALA	0	-0.010	0.012	31.033	0.004	0.004	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.862	0.942	33.033	0.034	0.034	0.000	0.000	0.000	0.000
297	A	304	VAL	0	-0.014	-0.016	33.875	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	ILE	0	0.018	0.024	36.903	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.810	0.894	38.419	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	307	LEU	0	0.004	0.004	41.284	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	ILE	0	0.000	0.005	42.425	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.016	0.004	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	310	GLY	0	-0.018	0.002	36.976	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	GLU	-1	-0.958	-0.992	43.593	0.047	0.047	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.007	0.004	44.685	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	323	TYR	0	-0.022	-0.026	43.153	0.002	0.002	0.000	0.000	0.000	0.000
307	A	324	HIS	0	0.047	0.045	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	325	GLN	0	0.011	-0.017	45.217	0.000	0.000	0.000	0.000	0.000	0.000
309	A	326	SER	0	-0.006	-0.021	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	327	LEU	0	-0.018	-0.010	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.034	-0.013	44.377	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	329	ASP	-1	-0.823	-0.900	47.924	0.011	0.011	0.000	0.000	0.000	0.000
313	A	330	ILE	0	-0.090	-0.031	42.279	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	331	THR	0	0.050	0.017	46.497	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	PRO	0	0.044	0.007	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	333	GLN	0	0.011	-0.004	47.274	0.000	0.000	0.000	0.000	0.000	0.000
317	A	334	ARG	1	0.943	0.983	45.514	0.000	0.000	0.000	0.000	0.000	0.000
318	A	335	VAL	0	-0.020	-0.015	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	336	LEU	0	0.002	0.005	43.531	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.852	-0.901	45.459	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	338	GLU	-1	-0.937	-0.978	40.418	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	339	LEU	0	0.007	-0.002	39.836	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	340	ASN	0	-0.037	-0.037	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.010	0.002	43.092	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.054	-0.038	36.852	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	343	LEU	0	-0.011	-0.002	39.345	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.044	0.031	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	345	GLN	0	-0.079	-0.041	35.956	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	346	GLU	-1	-0.829	-0.884	34.660	-0.064	-0.064	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.897	-0.932	38.771	-0.038	-0.038	0.000	0.000	0.000	0.000
331	A	348	ALA	0	-0.050	-0.017	40.708	-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)