FMO DATABASE

FMODB ID: ZYZ8N

Calculation Name: 3PWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q88IJ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3567102.261503
FMO2-HF: Nuclear repulsion	3465098.231483
FMO2-HF: Total energy	-102004.03002
FMO2-MP2: Total energy	-102307.757799

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-19.562	-18.089	17.649	-9.138	-9.985	-0.068

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / 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	4	ARG	1	0.816	0.886	3.336	-2.223	0.050	0.067	-1.374	-0.967	0.003
4	A	5	TYR	0	0.026	0.024	5.635	0.907	0.907	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.020	0.013	8.801	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.058	-0.007	11.710	0.097	0.097	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.007	0.005	15.340	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.025	0.003	18.180	0.028	0.028	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.830	0.929	21.754	0.181	0.181	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.016	-0.006	24.560	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.001	0.002	18.163	0.004	0.004	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.009	-0.017	20.244	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.022	0.022	20.976	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.001	0.005	17.111	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.932	0.947	18.513	0.226	0.226	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.030	0.022	15.439	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.036	0.012	12.181	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.006	0.018	12.400	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.015	0.012	14.690	0.012	0.012	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.023	-0.002	10.668	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.030	0.023	9.936	-0.081	-0.081	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.029	-0.009	11.020	0.068	0.068	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.026	-0.001	12.239	0.051	0.051	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.007	0.009	7.392	0.067	0.067	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.048	-0.027	9.385	0.142	0.142	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.002	0.006	11.069	0.072	0.072	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.053	-0.033	11.054	0.064	0.064	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.060	-0.028	9.793	0.084	0.084	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.008	0.006	6.388	0.213	0.213	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.027	0.006	2.597	-4.114	-0.571	1.720	-2.151	-3.112	-0.006
31	A	32	LEU	0	-0.052	-0.006	1.840	-13.799	-17.586	15.710	-7.066	-4.856	-0.062
32	A	33	GLU	-1	-0.872	-0.933	2.578	0.484	-0.056	0.153	1.457	-1.071	-0.003
33	A	34	TYR	0	-0.006	-0.039	4.612	0.172	0.156	-0.001	-0.004	0.021	0.000
34	A	35	GLY	0	0.029	0.020	8.327	0.204	0.204	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.035	-0.035	10.732	0.070	0.070	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.018	0.009	13.707	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.764	-0.898	16.947	-0.201	-0.201	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.006	0.007	20.752	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.009	-0.054	22.142	0.030	0.030	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.024	-0.037	24.835	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.903	-0.921	28.089	-0.141	-0.141	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.849	-0.907	23.856	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.021	0.016	20.675	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.750	-0.859	21.602	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.007	0.007	21.724	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.019	0.012	18.814	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.010	-0.005	17.304	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.031	-0.020	16.866	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.006	0.011	16.251	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.030	0.020	9.005	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.845	0.919	12.366	0.143	0.143	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.088	-0.051	13.331	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.839	-0.892	10.841	-0.937	-0.937	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.003	-0.005	9.040	-0.217	-0.217	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.006	0.014	8.382	-0.236	-0.236	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.830	0.888	6.752	0.343	0.343	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.014	0.001	10.520	0.193	0.193	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.031	-0.002	11.752	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.031	0.017	14.247	0.038	0.038	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.014	-0.001	16.764	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.002	-0.019	19.984	0.024	0.024	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.014	0.017	22.537	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.031	0.009	24.817	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.008	0.003	23.260	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.855	0.926	23.178	0.193	0.193	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.026	0.011	25.257	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.828	0.863	26.295	0.175	0.175	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.011	-0.001	22.032	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.030	-0.018	23.736	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.922	-0.984	26.277	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.010	0.005	21.775	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.005	0.011	22.997	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.802	-0.884	23.204	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.855	0.920	23.987	0.093	0.093	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.878	0.936	24.144	0.108	0.108	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.016	-0.015	24.678	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.826	-0.914	26.632	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.836	0.905	24.404	0.098	0.098	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.016	-0.003	25.514	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.051	-0.038	27.603	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.029	0.032	30.967	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.006	-0.020	29.204	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.713	0.820	30.887	0.078	0.078	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.018	-0.012	27.762	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.014	0.020	22.738	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.032	-0.031	21.455	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.008	0.013	17.307	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.004	0.005	17.043	0.044	0.044	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.890	0.956	13.693	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	PHE	0	0.002	-0.008	12.946	0.053	0.053	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.794	-0.881	13.997	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.827	-0.901	16.252	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.029	0.010	17.984	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.696	0.857	19.011	0.024	0.024	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.011	-0.008	18.688	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.035	-0.014	19.266	0.027	0.027	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.023	0.001	19.554	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.744	-0.831	20.514	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.079	-0.056	22.496	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.078	0.022	18.439	0.015	0.015	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.791	-0.866	23.086	-0.172	-0.172	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.018	0.010	25.374	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.032	0.021	24.147	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.031	0.010	24.352	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.024	-0.021	25.002	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.003	0.006	28.437	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.804	0.868	23.262	0.073	0.073	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.789	-0.869	26.689	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.010	-0.002	28.164	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.831	-0.923	31.456	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.885	-0.911	27.217	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.116	-0.080	25.066	0.011	0.011	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.031	-0.010	29.366	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.019	0.029	32.725	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.821	-0.885	34.614	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.001	-0.005	35.798	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.026	-0.005	35.154	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.953	0.983	38.381	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.101	-0.073	40.307	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.824	0.919	39.677	0.033	0.033	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.780	0.861	43.206	0.026	0.026	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.008	0.000	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.015	0.011	41.204	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.002	-0.003	36.253	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.001	0.010	38.841	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.044	0.014	38.278	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.005	-0.012	38.114	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.006	0.000	34.734	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.006	-0.010	31.060	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.036	0.020	29.728	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.042	0.027	30.724	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.833	0.923	32.744	0.100	0.100	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.035	0.018	29.415	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.024	0.005	30.259	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.031	-0.008	31.856	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.051	0.026	32.269	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.011	0.011	29.466	0.006	0.006	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.043	0.002	31.586	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.010	-0.012	34.937	0.004	0.004	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.088	-0.044	33.891	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.010	0.024	34.719	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.012	-0.001	36.412	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.009	0.019	38.730	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.034	-0.017	41.566	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.851	-0.898	44.480	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.011	0.018	37.706	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.007	-0.001	42.119	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.008	0.004	40.167	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.052	0.029	42.226	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.024	-0.032	42.141	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.901	0.927	44.156	0.051	0.051	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.832	-0.905	43.330	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.018	0.001	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.013	0.026	46.567	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.884	0.926	38.997	0.071	0.071	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.034	0.018	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.018	-0.005	43.427	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.012	-0.009	42.628	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.018	-0.003	37.380	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.915	0.949	40.897	0.039	0.039	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.025	0.003	43.506	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.827	-0.866	38.505	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.060	-0.031	36.788	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.962	-0.971	40.818	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.047	0.038	39.934	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.009	-0.007	43.319	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.833	0.917	42.458	0.027	0.027	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.022	0.005	40.628	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.769	0.843	43.583	0.036	0.036	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.038	-0.017	44.000	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.009	-0.014	46.201	0.004	0.004	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.963	0.974	46.984	0.037	0.037	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.003	-0.004	42.361	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.771	-0.882	48.701	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.021	-0.014	51.816	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.035	-0.005	46.546	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.941	-0.968	51.044	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.036	0.027	54.278	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.049	-0.010	50.184	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.043	0.012	49.360	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.037	-0.037	44.273	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.767	-0.845	43.365	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.018	-0.006	37.481	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.010	0.006	40.114	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.022	0.006	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.006	0.005	36.383	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.007	-0.002	34.199	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.068	-0.041	35.237	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.022	-0.009	34.929	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.019	0.023	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.023	-0.019	35.855	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.068	-0.043	31.424	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.078	-0.078	34.775	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.043	-0.006	37.977	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.830	-0.872	39.700	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.014	-0.024	41.299	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.026	0.001	41.034	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.025	-0.010	43.595	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.009	-0.029	43.651	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.008	0.009	47.813	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.016	-0.008	49.298	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.865	-0.934	49.435	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.020	0.002	46.563	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.051	-0.041	42.909	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.028	0.020	46.590	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.847	-0.913	48.449	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.065	-0.005	42.808	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.023	0.008	41.705	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.064	-0.033	35.161	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.023	0.017	39.092	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.028	-0.053	28.972	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.767	-0.831	33.626	-0.080	-0.080	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.032	-0.006	30.386	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.068	-0.023	29.866	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.062	-0.048	24.211	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.011	0.000	28.942	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.819	0.908	29.818	0.102	0.102	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.038	0.031	33.345	0.005	0.005	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.027	-0.018	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.011	-0.025	35.794	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.019	0.002	38.810	0.003	0.003	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.029	0.012	38.001	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.015	0.013	35.726	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.892	0.948	40.437	0.050	0.050	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.030	0.011	43.597	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.006	-0.001	42.377	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.876	0.914	43.073	0.042	0.042	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-1.000	-0.983	45.304	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.073	-0.045	47.934	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.041	0.031	47.744	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.084	-0.041	46.383	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.005	0.026	42.015	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.796	0.872	36.294	0.038	0.038	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.007	0.002	37.792	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.017	0.005	32.492	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.780	-0.903	29.633	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.060	0.024	28.509	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.064	-0.031	24.807	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.045	0.025	24.264	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.019	0.001	24.297	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.061	-0.023	21.405	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.029	0.020	19.144	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.725	-0.833	19.593	-0.117	-0.117	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.086	-0.056	19.251	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.040	-0.007	16.263	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.021	0.006	15.990	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.910	-0.950	16.852	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.040	-0.015	15.800	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.011	-0.007	9.539	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.012	0.003	12.813	0.020	0.020	0.000	0.000	0.000	0.000
251	A	252	TRP	0	-0.039	-0.027	14.760	0.033	0.033	0.000	0.000	0.000	0.000
252	A	253	TRP	0	-0.094	-0.060	10.698	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.793	0.866	5.033	-0.500	-0.500	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.007	0.017	10.685	0.104	0.104	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.026	-0.019	11.984	0.025	0.025	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.971	0.980	14.326	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.015	0.022	14.355	0.029	0.029	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.812	-0.897	16.365	-0.040	-0.040	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.001	-0.030	18.317	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.895	0.937	20.608	0.021	0.021	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.004	0.009	19.985	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.028	0.011	17.145	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.045	0.016	20.292	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.051	-0.019	23.652	0.005	0.005	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.038	-0.024	19.279	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.020	0.001	19.673	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.008	-0.006	23.819	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.015	-0.001	27.517	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.037	-0.026	30.186	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.010	0.017	33.378	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.867	-0.912	36.000	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)