FMO DATABASE

FMODB ID: VRJZ1

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	OptH
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	-5134508.243025
FMO2-HF: Nuclear repulsion	5002495.441148
FMO2-HF: Total energy	-132012.801877
FMO2-MP2: Total energy	-132393.167712

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.
-19.914	-7.996	10.091	-7.754	-14.257	-0.056

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 : -0.026 / q_NPA : -0.005

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	0.020	-0.001	2.304	0.051	2.518	1.467	-1.033	-2.901	0.002
4	A	4	LEU	0	-0.004	0.014	5.220	-0.718	-0.686	-0.001	-0.011	-0.019	0.000
5	A	5	VAL	0	0.000	-0.012	8.693	0.164	0.164	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.046	-0.011	11.016	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.078	0.018	14.725	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.047	-0.017	16.324	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.021	-0.024	19.821	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.043	0.020	22.672	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.054	0.029	22.845	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.079	0.045	22.973	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.895	-0.951	21.014	0.088	0.088	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.036	-0.018	17.389	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.025	0.037	18.179	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.015	0.003	19.004	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.089	-0.067	14.848	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.065	0.016	13.920	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.020	-0.006	13.827	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.047	0.001	9.973	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.034	0.003	9.265	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.964	0.969	9.396	0.105	0.105	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.038	-0.031	10.737	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.052	-0.037	5.619	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.002	-0.010	6.120	-0.251	-0.251	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	0.023	7.828	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.853	0.933	7.729	0.497	0.497	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.045	-0.010	2.748	-0.179	0.713	0.159	-0.187	-0.865	-0.001
29	A	29	PRO	0	0.011	0.017	4.322	-0.330	-0.092	-0.001	-0.030	-0.208	0.000
30	A	30	GLN	0	0.011	-0.012	3.016	-3.802	-2.025	0.192	-0.758	-1.211	-0.006
31	A	31	ALA	0	0.034	0.032	2.101	-9.153	-7.702	4.917	-3.027	-3.341	-0.034
32	A	32	ILE	0	-0.007	-0.007	3.263	2.262	3.031	0.024	0.034	-0.827	0.000
33	A	33	ILE	0	0.008	0.003	5.200	0.488	0.488	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.744	-0.834	7.201	0.507	0.507	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	-0.004	10.239	0.123	0.123	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.045	-0.004	12.899	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.001	15.851	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.018	-0.012	19.023	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.053	0.025	22.045	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.026	0.005	23.868	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.014	0.003	20.302	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.956	0.992	19.175	-0.116	-0.116	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.006	0.004	20.527	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.058	0.045	20.504	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.020	-0.008	15.181	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.097	-0.051	17.079	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.817	0.881	19.280	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.064	-0.016	15.223	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.022	0.015	15.136	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.845	-0.929	10.594	-0.441	-0.441	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.076	-0.036	9.936	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.090	-0.031	8.937	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.922	-0.972	11.068	0.380	0.380	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.001	0.003	13.242	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.025	-0.019	13.177	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.005	0.004	16.407	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.031	-0.014	19.871	0.016	0.016	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.798	-0.899	27.336	0.180	0.180	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.051	-0.025	26.455	0.022	0.022	0.000	0.000	0.000	0.000
60	A	67	GLY	0	-0.009	-0.016	26.068	0.017	0.017	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.857	-0.940	26.272	0.196	0.196	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.926	0.960	22.211	-0.232	-0.232	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.942	0.983	21.276	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.960	0.989	21.699	-0.177	-0.177	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.058	0.029	19.040	0.020	0.020	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.019	0.009	17.438	0.038	0.038	0.000	0.000	0.000	0.000
67	A	74	HIS	0	-0.024	-0.032	17.055	0.073	0.073	0.000	0.000	0.000	0.000
68	A	75	SER	0	-0.026	-0.022	18.029	0.022	0.022	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.019	0.004	13.691	0.026	0.026	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.896	0.960	12.903	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.938	-0.963	12.815	0.533	0.533	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.900	0.961	10.080	-0.532	-0.532	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.879	0.946	8.550	-0.656	-0.656	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.063	-0.063	6.655	0.280	0.280	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.825	-0.906	2.694	-1.102	1.740	2.662	-2.309	-3.196	-0.020
76	A	83	ARG	1	0.880	0.920	3.338	-5.592	-4.134	0.673	-0.429	-1.702	0.003
77	A	84	ALA	0	0.010	0.001	5.607	-0.468	-0.476	-0.001	-0.004	0.013	0.000
78	A	85	TYR	0	0.013	0.017	6.078	0.212	0.212	0.000	0.000	0.000	0.000
79	A	86	VAL	0	-0.032	-0.016	10.948	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.031	-0.007	13.541	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	88	PRO	0	-0.023	0.000	16.599	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.040	-0.009	19.622	0.037	0.037	0.000	0.000	0.000	0.000
83	A	90	SER	0	-0.009	0.006	22.231	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	PHE	0	0.092	0.029	21.899	0.034	0.034	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.984	0.970	21.843	-0.163	-0.163	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.077	-0.042	19.589	0.027	0.027	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.062	0.030	17.061	0.037	0.037	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.040	-0.014	17.460	0.034	0.034	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.025	0.010	15.597	0.018	0.018	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.049	0.010	12.566	0.021	0.021	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.006	0.015	13.863	0.061	0.061	0.000	0.000	0.000	0.000
92	A	99	PHE	0	-0.035	-0.026	16.226	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.011	0.010	13.424	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	101	GLY	0	-0.060	-0.028	13.843	0.041	0.041	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.017	0.011	8.269	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.009	0.020	7.004	-0.127	-0.127	0.000	0.000	0.000	0.000
97	A	104	HIS	0	-0.024	-0.006	6.666	-0.344	-0.344	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.851	0.905	8.624	-0.408	-0.408	0.000	0.000	0.000	0.000
99	A	106	THR	0	0.010	-0.015	10.251	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.006	-0.002	12.022	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.012	-0.002	15.126	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.913	0.942	18.612	-0.163	-0.163	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.009	-0.014	21.160	0.009	0.009	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.864	-0.921	23.081	0.172	0.172	0.000	0.000	0.000	0.000
105	A	112	MET	0	0.002	-0.013	24.465	0.011	0.011	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.905	0.992	17.256	-0.351	-0.351	0.000	0.000	0.000	0.000
107	A	114	TYR	0	0.028	-0.010	19.741	0.030	0.030	0.000	0.000	0.000	0.000
108	A	115	GLY	0	0.019	0.031	20.287	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.050	-0.034	18.164	0.027	0.027	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.014	0.017	14.491	0.075	0.075	0.000	0.000	0.000	0.000
111	A	118	ASN	0	-0.028	-0.002	12.070	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	ASP	-1	-0.754	-0.862	11.824	0.649	0.649	0.000	0.000	0.000	0.000
113	A	120	VAL	0	-0.006	0.008	14.195	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.833	0.916	11.988	-0.552	-0.552	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.007	-0.022	18.427	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	LEU	0	-0.031	-0.018	22.057	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.832	-0.901	23.396	0.066	0.066	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.926	0.918	26.065	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.899	-0.935	27.608	0.035	0.035	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.008	0.016	25.152	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	128	TRP	0	-0.062	-0.030	19.123	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	129	PRO	0	0.066	0.051	24.347	0.015	0.015	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.039	0.031	23.775	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	MET	0	-0.034	-0.008	20.955	0.010	0.010	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.044	0.010	18.915	0.020	0.020	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.832	-0.932	18.275	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.837	0.906	18.267	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.009	-0.007	15.271	0.052	0.052	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.023	0.015	13.952	0.059	0.059	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.030	0.013	13.404	0.019	0.019	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.077	-0.037	12.358	0.052	0.052	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.015	0.003	9.112	0.215	0.215	0.000	0.000	0.000	0.000
133	A	140	TYR	0	-0.001	-0.004	9.121	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.888	-0.941	10.235	0.376	0.376	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.931	0.953	12.559	-0.340	-0.340	0.000	0.000	0.000	0.000
136	A	143	GLY	0	-0.049	-0.011	15.500	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.008	-0.005	14.782	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	145	MET	0	-0.023	0.003	15.200	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.891	0.968	19.025	0.033	0.033	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.002	-0.009	22.500	0.003	0.003	0.000	0.000	0.000	0.000
141	A	148	ALA	0	0.054	0.020	21.346	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	149	GLN	0	-0.027	-0.002	21.886	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.863	-0.953	20.276	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.050	-0.027	16.301	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	152	PRO	0	-0.042	-0.025	15.029	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	153	GLN	0	0.020	0.037	17.928	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	154	PRO	0	-0.005	-0.010	19.709	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	155	LEU	0	0.013	0.000	17.955	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.018	-0.004	13.464	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	157	TRP	0	0.035	0.019	17.099	0.020	0.020	0.000	0.000	0.000	0.000
151	A	158	PRO	0	-0.011	0.012	18.337	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.030	-0.022	19.058	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.014	0.003	19.483	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.009	0.004	21.820	0.005	0.005	0.000	0.000	0.000	0.000
155	A	162	VAL	0	0.015	0.003	23.837	0.004	0.004	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.036	-0.003	26.666	0.001	0.001	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.790	-0.920	28.678	-0.075	-0.075	0.000	0.000	0.000	0.000
158	A	165	GLY	0	0.006	0.009	31.365	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.787	-0.874	25.890	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.913	0.950	30.602	0.091	0.091	0.000	0.000	0.000	0.000
161	A	168	SER	0	0.000	0.009	33.070	0.008	0.008	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.005	-0.001	32.541	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	THR	0	0.016	-0.007	31.927	0.007	0.007	0.000	0.000	0.000	0.000
164	A	171	CYS	0	0.012	0.004	34.458	0.005	0.005	0.000	0.000	0.000	0.000
165	A	172	ASN	0	0.019	0.013	37.478	0.005	0.005	0.000	0.000	0.000	0.000
166	A	173	GLN	0	-0.041	-0.006	33.127	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.022	-0.016	33.776	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.063	-0.028	39.013	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	LEU	0	-0.010	0.003	38.163	0.001	0.001	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.060	0.038	42.069	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.003	-0.016	42.316	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.979	-0.991	43.703	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	180	ARG	1	0.863	0.933	45.304	0.019	0.019	0.000	0.000	0.000	0.000
174	A	181	PRO	0	-0.012	0.026	42.083	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	MET	0	0.043	0.013	36.799	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	ILE	0	0.010	0.028	39.370	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.030	0.003	36.695	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	PHE	0	-0.017	-0.013	37.744	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	CYS	0	-0.027	-0.013	33.876	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	PRO	0	0.043	0.016	36.159	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.046	0.020	36.381	0.002	0.002	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.019	-0.012	34.146	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.849	-0.919	29.109	0.042	0.042	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.046	-0.036	29.319	0.004	0.004	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.032	0.033	34.280	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	PRO	0	-0.006	-0.018	37.823	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.046	0.038	40.330	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.856	0.921	33.683	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.917	0.978	38.447	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	197	TRP	0	-0.008	-0.004	40.250	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	PRO	0	0.012	-0.008	42.526	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	HIS	0	0.102	0.091	45.037	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	TYR	0	0.038	-0.002	45.966	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	201	HIS	0	-0.028	-0.014	46.320	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	TYR	0	-0.008	-0.013	39.186	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.006	0.004	45.258	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.935	-0.969	48.262	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	205	LEU	0	0.011	-0.001	43.330	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	ALA	0	0.013	0.000	45.955	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	LYS	1	0.866	0.950	47.154	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	GLN	0	0.028	0.018	49.264	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	209	LEU	0	0.023	0.009	43.672	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	ILE	0	-0.068	-0.037	47.827	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.971	-0.985	49.455	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.860	-0.901	48.054	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	213	GLY	0	-0.043	-0.011	49.715	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.026	-0.019	43.046	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	215	GLN	0	-0.101	-0.050	42.802	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	VAL	0	0.007	-0.013	42.027	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.007	0.007	37.760	0.002	0.002	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.029	-0.001	38.981	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.029	0.000	33.547	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	GLY	0	0.052	0.004	33.898	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	SER	0	-0.088	-0.038	32.390	0.002	0.002	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.106	0.018	34.000	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	223	LYS	1	0.898	0.943	32.308	-0.060	-0.060	0.000	0.000	0.000	0.000
217	A	224	ASP	-1	-0.818	-0.895	35.359	0.028	0.028	0.000	0.000	0.000	0.000
218	A	225	HIS	0	-0.009	0.003	38.571	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.913	-0.959	40.751	0.028	0.028	0.000	0.000	0.000	0.000
220	A	227	ALA	0	0.006	-0.002	41.138	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	GLY	0	0.003	-0.005	42.027	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.021	-0.007	42.965	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	GLU	-1	-0.970	-0.975	46.224	0.015	0.015	0.000	0.000	0.000	0.000
224	A	231	ILE	0	-0.049	-0.022	42.952	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	LEU	0	0.019	-0.006	45.960	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ALA	0	-0.043	-0.006	48.455	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.031	-0.004	50.745	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.073	-0.042	48.271	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	ASN	0	0.032	0.028	52.781	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	THR	0	0.066	0.008	53.976	0.000	0.000	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.900	-0.960	54.056	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	239	GLN	0	0.008	-0.010	51.485	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	GLN	0	-0.027	-0.013	49.795	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ALA	0	-0.025	0.009	49.047	0.000	0.000	0.000	0.000	0.000	0.000
235	A	242	TRP	0	-0.022	-0.011	47.071	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	243	CYS	0	-0.005	0.005	45.037	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.953	0.982	41.070	0.003	0.003	0.000	0.000	0.000	0.000
238	A	245	ASN	0	0.016	-0.007	40.945	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.014	-0.007	36.778	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	ALA	0	-0.009	0.011	36.328	0.002	0.002	0.000	0.000	0.000	0.000
241	A	248	GLY	0	-0.063	-0.048	35.255	0.002	0.002	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.938	-0.960	36.148	0.018	0.018	0.000	0.000	0.000	0.000
243	A	250	THR	0	-0.063	-0.014	32.023	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	GLN	0	-0.007	0.003	27.937	0.012	0.012	0.000	0.000	0.000	0.000
245	A	252	LEU	0	0.012	-0.028	24.278	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.863	-0.933	24.537	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.044	0.012	25.979	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	255	ALA	0	-0.007	0.003	28.781	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	VAL	0	-0.012	-0.006	24.289	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.031	-0.010	27.503	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	258	LEU	0	0.018	0.001	29.378	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	ILE	0	0.016	0.014	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.025	-0.016	28.790	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	ALA	0	-0.046	-0.030	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	262	CYS	0	-0.076	-0.008	34.154	0.004	0.004	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.966	0.985	35.288	0.045	0.045	0.000	0.000	0.000	0.000
257	A	264	ALA	0	0.048	0.030	36.206	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	ILE	0	-0.037	-0.010	32.818	0.003	0.003	0.000	0.000	0.000	0.000
259	A	266	VAL	0	0.029	0.030	36.023	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	267	THR	0	-0.017	-0.032	32.874	0.003	0.003	0.000	0.000	0.000	0.000
261	A	268	ASN	0	0.042	0.048	35.880	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	ASP	-1	-0.831	-0.923	31.452	0.020	0.020	0.000	0.000	0.000	0.000
263	A	270	SER	0	-0.039	-0.024	31.220	0.006	0.006	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.029	-0.007	27.267	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.022	-0.006	27.051	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	273	MET	0	-0.005	0.031	29.106	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	274	HIS	0	-0.011	-0.022	24.362	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	275	VAL	0	-0.002	0.004	24.612	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	276	ALA	0	0.037	0.016	25.935	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.023	-0.009	26.398	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.005	0.005	22.331	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.037	-0.018	24.129	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	280	ASN	0	-0.078	-0.035	26.461	0.000	0.000	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.763	0.877	28.454	0.067	0.067	0.000	0.000	0.000	0.000
275	A	282	PRO	0	-0.003	0.009	31.677	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	LEU	0	-0.007	-0.009	31.668	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	VAL	0	0.031	0.028	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	285	ALA	0	-0.016	-0.022	33.812	0.003	0.003	0.000	0.000	0.000	0.000
279	A	286	LEU	0	0.014	0.002	35.916	0.000	0.000	0.000	0.000	0.000	0.000
280	A	287	TYR	0	0.002	-0.023	32.046	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	GLY	0	0.060	0.022	38.468	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.048	-0.018	39.151	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	SER	0	-0.091	-0.045	34.733	0.002	0.002	0.000	0.000	0.000	0.000
284	A	291	SER	0	0.003	0.001	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	292	PRO	0	0.014	0.003	31.832	0.005	0.005	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.869	-0.943	30.635	0.008	0.008	0.000	0.000	0.000	0.000
287	A	294	PHE	0	-0.062	-0.022	24.362	0.005	0.005	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.003	-0.026	24.879	0.004	0.004	0.000	0.000	0.000	0.000
289	A	296	PRO	0	0.044	0.039	26.643	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	PRO	0	-0.015	-0.006	27.029	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	298	LEU	0	-0.016	-0.013	22.403	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	299	SER	0	0.043	0.009	25.645	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	300	HIS	0	0.026	0.009	28.030	0.012	0.012	0.000	0.000	0.000	0.000
294	A	301	LYS	1	0.906	0.963	30.893	0.089	0.089	0.000	0.000	0.000	0.000
295	A	302	ALA	0	0.030	0.036	31.388	0.005	0.005	0.000	0.000	0.000	0.000
296	A	303	ARG	1	0.896	0.963	33.283	0.046	0.046	0.000	0.000	0.000	0.000
297	A	304	VAL	0	-0.012	-0.005	34.004	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	ILE	0	0.027	0.024	36.909	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.849	0.918	38.468	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	307	LEU	0	0.007	0.013	41.326	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	ILE	0	-0.022	0.003	42.431	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.009	-0.005	41.128	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	310	GLY	0	0.013	0.013	37.318	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	GLU	-1	-0.962	-0.990	43.776	0.041	0.041	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.008	0.003	44.808	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	323	TYR	0	-0.028	-0.039	43.639	0.001	0.001	0.000	0.000	0.000	0.000
307	A	324	HIS	0	0.052	0.038	43.611	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	325	GLN	0	0.007	-0.016	45.602	0.000	0.000	0.000	0.000	0.000	0.000
309	A	326	SER	0	-0.020	-0.023	43.798	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	327	LEU	0	0.008	-0.001	40.255	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.009	0.000	44.588	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	329	ASP	-1	-0.847	-0.918	48.043	0.004	0.004	0.000	0.000	0.000	0.000
313	A	330	ILE	0	-0.096	-0.028	42.810	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	331	THR	0	0.036	0.011	46.858	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	PRO	0	0.074	0.012	47.172	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	333	GLN	0	0.015	0.021	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	334	ARG	1	0.968	0.994	45.538	0.008	0.008	0.000	0.000	0.000	0.000
318	A	335	VAL	0	-0.022	-0.021	42.189	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	336	LEU	0	0.002	0.005	44.011	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	337	GLU	-1	-0.902	-0.944	45.976	-0.020	-0.020	0.000	0.000	0.000	0.000
321	A	338	GLU	-1	-0.971	-0.983	40.832	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	339	LEU	0	-0.020	-0.025	39.869	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	340	ASN	0	-0.023	-0.046	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.004	0.015	43.135	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.045	-0.035	37.104	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	343	LEU	0	-0.014	-0.008	39.666	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	344	LEU	0	0.039	0.035	41.467	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	345	GLN	0	-0.093	-0.049	35.991	0.000	0.000	0.000	0.000	0.000	0.000
329	A	346	GLU	-1	-0.910	-0.955	36.188	-0.065	-0.065	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.979	-0.974	38.962	-0.046	-0.046	0.000	0.000	0.000	0.000
331	A	348	ALA	0	-0.068	-0.026	40.705	-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)