FMO DATABASE

FMODB ID: 2NV2R

Calculation Name: 4P5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 4P5P

Chain ID: A

ChEMBL ID:

UniProt ID: A0Q664

Base Structure: X-ray

Registration Date: 2023-09-23

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	225
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2795098.963341
FMO2-HF: Nuclear repulsion	2707596.599338
FMO2-HF: Total energy	-87502.364002
FMO2-MP2: Total energy	-87757.228886

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.
-10.871	-3.583	5.006	-4.145	-8.147	-0.035

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 : -0.059 / q_NPA : -0.030

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	ASN	0	0.040	0.019	2.950	-2.590	1.025	0.385	-1.598	-2.403	-0.008
4	A	4	VAL	0	-0.006	-0.002	4.822	0.341	0.396	-0.001	-0.007	-0.046	0.000
5	A	5	LEU	0	0.020	0.025	8.372	0.059	0.059	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.055	-0.022	11.420	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.008	0.004	14.352	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.006	-0.017	17.725	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.033	-0.037	20.982	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.008	24.320	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.028	0.005	26.436	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.846	-0.939	29.840	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.032	-0.005	31.867	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.013	0.003	34.382	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.032	0.013	36.369	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.028	-0.021	38.371	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.055	-0.017	39.946	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.006	-0.014	40.728	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.955	-0.968	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.946	0.972	34.357	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.011	-0.029	31.741	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.028	0.007	28.680	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.043	-0.031	21.851	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.032	0.019	25.396	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.042	0.025	22.270	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.048	0.020	22.079	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.054	-0.070	21.456	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.002	0.016	16.513	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.013	-0.025	17.316	0.042	0.042	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.784	0.867	17.509	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.002	-0.009	16.267	0.055	0.055	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.055	0.033	11.336	0.106	0.106	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.015	-0.019	12.567	0.091	0.091	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.069	-0.012	14.081	0.086	0.086	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.009	-0.012	9.580	0.096	0.096	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.004	0.021	7.799	0.277	0.277	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.818	-0.923	6.628	2.627	2.627	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.917	0.944	4.756	-0.327	-0.123	-0.001	-0.015	-0.188	0.000
39	A	39	ASN	0	-0.051	-0.017	2.979	-2.951	-1.510	1.532	-1.020	-1.953	-0.004
40	A	40	ILE	0	-0.021	-0.001	2.491	-2.118	-0.962	2.847	-1.274	-2.728	-0.023
41	A	41	ASN	0	0.012	0.008	3.745	-0.306	0.497	0.242	-0.218	-0.827	0.000
42	A	42	ILE	0	-0.047	-0.028	5.080	-0.857	-0.843	0.002	-0.013	-0.002	0.000
43	A	43	ASP	-1	-0.800	-0.856	8.520	-0.824	-0.824	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.032	-0.029	10.616	0.043	0.043	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.027	-0.006	14.318	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	0.011	17.072	0.034	0.034	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.007	-0.001	20.703	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.046	-0.040	23.109	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.001	0.010	22.079	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.042	-0.014	23.076	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.929	-0.952	23.731	-0.069	-0.069	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.050	-0.036	20.054	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.004	0.027	24.650	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.008	-0.010	25.142	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.833	-0.901	27.958	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.059	0.025	30.526	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.014	-0.003	32.868	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.132	-0.060	27.983	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.011	-0.017	27.627	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.020	0.013	30.187	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.074	-0.030	30.737	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.875	-0.935	29.711	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.810	-0.899	24.493	0.138	0.138	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	0.011	20.923	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.012	-0.022	18.418	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.082	0.032	21.043	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.833	-0.908	23.114	0.053	0.053	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.847	0.926	16.466	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.000	-0.018	15.983	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.008	0.004	19.535	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.038	-0.021	21.873	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.889	-0.932	15.283	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.889	-0.957	18.902	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.026	-0.015	12.877	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.024	-0.007	13.810	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.926	0.965	17.396	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.034	-0.028	18.845	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.019	0.023	14.248	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.020	-0.003	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.938	0.988	21.930	0.089	0.089	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.073	-0.035	21.715	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.008	0.021	19.490	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.037	0.012	16.731	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.006	-0.003	18.974	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.033	0.001	17.208	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.843	0.915	18.702	0.165	0.165	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.910	-0.949	19.221	-0.297	-0.297	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.029	0.009	13.785	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.003	-0.019	13.564	0.053	0.053	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.035	0.005	12.539	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.808	0.883	12.190	0.416	0.416	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.962	-0.970	8.431	-1.722	-1.722	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.096	-0.052	7.221	-0.481	-0.481	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.882	-0.939	5.896	-2.307	-2.307	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.032	-0.033	9.130	0.298	0.298	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.015	0.014	11.199	-0.102	-0.102	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.038	-0.018	13.172	0.076	0.076	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.012	-0.005	15.787	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.020	0.005	19.247	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.056	0.017	20.778	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.022	0.008	24.585	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.859	0.903	27.630	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.062	0.055	29.120	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.007	-0.015	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.027	-0.001	27.581	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.010	-0.006	30.727	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.790	-0.882	27.087	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.017	-0.026	21.971	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.030	0.031	26.538	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.001	-0.007	28.942	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.027	0.032	24.008	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.094	0.033	25.613	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.001	-0.002	21.159	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.030	0.032	20.907	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.029	-0.012	21.467	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.018	-0.013	22.251	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.880	0.936	17.053	0.328	0.328	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.043	0.021	17.530	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.013	-0.006	19.147	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.863	-0.906	15.778	-0.451	-0.451	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.029	0.009	12.650	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.000	-0.010	15.882	0.037	0.037	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.015	0.005	18.965	0.031	0.031	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.844	0.925	10.869	0.832	0.832	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.042	-0.022	14.707	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.017	0.000	13.270	0.054	0.054	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.049	-0.025	13.015	0.055	0.055	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.015	0.010	14.400	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.031	0.013	16.781	0.045	0.045	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.027	-0.006	18.073	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.004	0.012	21.003	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	CSD	-1	-0.777	-0.809	23.150	0.021	0.021	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.774	0.791	26.773	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.047	0.042	23.523	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.041	-0.022	23.945	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.037	0.001	25.408	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.078	-0.029	22.613	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.015	-0.031	21.291	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.010	0.026	25.189	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.016	-0.019	28.417	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.009	0.012	23.344	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.885	0.953	26.572	0.066	0.066	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.792	-0.897	27.102	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.022	-0.027	28.108	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.061	-0.024	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.006	-0.001	31.807	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.028	-0.019	31.916	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.027	0.010	29.687	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.004	23.007	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.004	0.003	25.462	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.914	0.976	27.774	0.034	0.034	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.953	-0.996	30.457	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.820	0.924	24.784	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.938	-0.970	28.224	0.088	0.088	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.049	-0.020	26.319	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.008	-0.025	26.784	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.018	-0.004	27.590	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.027	-0.014	28.660	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.010	-0.010	30.978	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.066	0.024	34.378	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.073	-0.034	37.716	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.721	-0.829	33.099	0.063	0.063	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.729	-0.840	34.725	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.947	0.975	37.206	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.063	-0.019	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.055	-0.032	35.651	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.010	0.005	38.999	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.013	-0.002	36.084	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.017	39.128	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.953	-0.979	40.574	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.025	0.007	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.056	-0.031	35.038	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.032	-0.009	34.943	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.004	-0.014	31.459	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.018	0.017	36.160	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.014	-0.005	28.964	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.850	-0.933	33.032	0.032	0.032	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.847	-0.932	34.427	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.006	-0.008	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.055	-0.023	28.754	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.007	0.001	32.474	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.968	-0.976	35.634	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.077	-0.033	31.733	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.004	-0.007	33.175	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.044	-0.004	30.289	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.911	0.957	31.573	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.034	0.010	31.222	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.021	0.017	31.589	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.014	0.000	31.936	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.004	0.011	32.247	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.030	-0.001	33.966	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.901	-0.953	34.727	0.063	0.063	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.050	-0.037	32.573	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.035	0.002	32.151	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.041	-0.007	26.021	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.032	-0.047	27.505	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.013	-0.006	21.629	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.840	0.943	24.764	-0.102	-0.102	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.001	-0.020	20.181	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.766	-0.868	22.908	0.080	0.080	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.018	-0.021	21.840	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.855	0.945	13.578	-0.200	-0.200	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.014	0.018	18.228	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.036	-0.021	16.862	0.022	0.022	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.036	0.017	20.683	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	-0.004	22.951	0.021	0.021	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.045	0.027	24.656	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.009	0.000	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.044	0.020	25.890	0.014	0.014	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.019	0.006	25.851	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.017	-0.010	25.164	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.016	-0.002	21.459	0.019	0.019	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.021	-0.018	20.320	0.026	0.026	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.824	-0.936	19.626	0.293	0.293	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.011	0.007	18.509	0.026	0.026	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.011	0.004	15.824	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.875	0.948	15.168	-0.264	-0.264	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.016	0.013	15.905	0.062	0.062	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.020	0.007	12.531	0.025	0.025	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.835	0.927	9.446	-1.268	-1.268	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.008	-0.011	11.253	0.146	0.146	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.004	0.004	13.432	0.029	0.029	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.043	-0.009	7.847	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.089	-0.042	6.205	0.159	0.159	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.017	0.016	10.725	-0.176	-0.176	0.000	0.000	0.000	0.000

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