FMO DATABASE

FMODB ID: ZV4YN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2801877.26239
FMO2-HF: Nuclear repulsion	2714374.253358
FMO2-HF: Total energy	-87503.009032
FMO2-MP2: Total energy	-87757.986577

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.
-9.962	-5.123	11.503	-4.832	-11.509	-0.045

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 : -0.079 / q_NPA : -0.036

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	0.007	-0.001	2.870	-3.350	0.773	0.626	-2.059	-2.690	-0.015
4	A	4	VAL	0	-0.018	-0.014	4.799	0.220	0.276	-0.001	-0.007	-0.048	0.000
5	A	5	LEU	0	0.016	0.020	8.391	0.044	0.044	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.037	-0.016	11.343	0.070	0.070	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.011	-0.003	14.191	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.005	-0.013	17.589	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.022	-0.038	20.936	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.013	24.132	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.039	-0.007	26.297	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.781	-0.890	29.611	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.031	-0.006	31.743	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.024	0.011	34.332	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.058	0.036	36.369	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.059	-0.026	38.310	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.039	-0.034	39.913	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.001	-0.016	40.684	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.898	-0.941	36.892	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.837	0.904	33.959	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.049	31.576	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.051	0.014	28.285	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.029	-0.018	21.165	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.046	0.012	25.053	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.017	0.018	21.549	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.058	0.024	21.412	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLH	0	-0.068	-0.080	20.954	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.003	0.014	15.952	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.009	-0.015	16.738	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.806	0.881	16.845	-0.148	-0.148	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.009	-0.004	15.878	0.049	0.049	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.024	0.015	10.266	0.102	0.102	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.001	-0.028	11.908	0.111	0.111	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.044	-0.006	13.258	0.015	0.015	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	-0.005	9.270	0.066	0.066	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.012	0.034	7.011	0.301	0.301	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.815	-0.907	6.284	2.145	2.145	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.931	0.955	3.803	-0.053	0.340	0.002	-0.070	-0.324	0.000
39	A	39	ASN	0	-0.069	-0.026	2.511	-4.007	-3.501	2.866	-0.740	-2.632	-0.009
40	A	40	ILE	0	-0.023	-0.010	2.588	0.469	0.797	4.263	-1.382	-3.208	-0.020
41	A	41	ASN	0	0.039	0.011	2.860	-1.194	-1.555	3.722	-0.862	-2.499	-0.002
42	A	42	ILE	0	-0.060	-0.032	4.314	-1.082	-1.288	0.025	0.288	-0.108	0.001
43	A	43	ASP	-1	-0.778	-0.830	8.104	-0.576	-0.576	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.036	-0.034	10.263	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.037	-0.008	14.037	-0.045	-0.045	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.019	0.011	16.909	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.007	0.006	20.612	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.017	-0.008	23.193	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.007	0.018	21.852	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.027	-0.009	22.804	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.943	-0.956	23.320	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.049	-0.022	19.712	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.004	0.022	24.363	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.002	-0.017	25.219	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.776	-0.867	27.688	0.028	0.028	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.050	0.039	29.889	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.026	-0.027	32.232	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.103	-0.057	27.176	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.003	-0.015	26.875	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.029	0.012	29.505	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.075	-0.040	29.907	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.898	-0.940	28.905	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.831	-0.905	23.476	0.155	0.155	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.028	0.020	19.307	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.021	-0.022	17.352	0.011	0.011	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.090	0.034	19.939	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.814	-0.913	22.151	0.065	0.065	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.845	0.927	15.912	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.008	-0.009	15.348	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.013	0.010	18.790	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.020	-0.005	20.905	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.852	-0.916	14.826	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.817	-0.919	18.353	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.053	-0.013	12.708	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.017	-0.008	13.165	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.821	0.898	16.907	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.027	-0.016	18.949	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.025	0.009	14.301	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.017	-0.008	18.842	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.931	0.980	21.694	0.060	0.060	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.085	-0.045	21.516	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.012	0.017	18.960	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.001	0.002	16.581	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.032	-0.019	18.765	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.023	-0.004	17.121	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.791	0.871	18.603	0.131	0.131	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.845	-0.914	18.706	-0.220	-0.220	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.001	0.013	13.617	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.031	-0.043	13.217	0.123	0.123	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.037	0.012	12.493	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.787	0.870	12.165	0.343	0.343	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.855	-0.912	7.982	-1.244	-1.244	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.078	-0.054	6.896	-0.603	-0.603	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.803	-0.893	6.167	-1.072	-1.072	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.022	-0.020	9.140	0.239	0.239	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.014	0.006	11.149	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.033	-0.013	13.085	0.053	0.053	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.035	0.005	15.797	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.023	0.005	19.298	0.022	0.022	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.044	0.012	20.742	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.011	0.006	24.597	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.830	0.904	27.632	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.052	0.040	29.132	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.013	-0.016	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.019	0.005	27.412	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	TRP	0	-0.011	-0.005	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.789	-0.874	26.613	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.006	-0.008	21.856	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.041	0.031	26.372	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.001	-0.007	29.080	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.009	0.001	24.383	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.092	0.041	25.075	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.000	0.005	20.910	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.031	0.038	20.623	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.042	-0.019	21.087	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.018	-0.029	21.959	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.870	0.950	16.377	0.258	0.258	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.031	0.008	17.311	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.010	-0.004	19.076	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.837	-0.903	15.988	-0.341	-0.341	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.011	-0.002	12.618	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.009	0.003	15.807	0.037	0.037	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.032	-0.021	19.101	0.023	0.023	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.816	0.929	11.442	0.596	0.596	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.041	-0.017	14.805	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.047	0.028	13.431	0.057	0.057	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.056	-0.035	12.530	0.039	0.039	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.003	0.000	14.405	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.043	0.023	16.539	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.025	-0.009	17.980	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.000	0.007	21.016	0.018	0.018	0.000	0.000	0.000	0.000
132	A	132	CSD	-1	-0.784	-0.813	23.321	0.051	0.051	0.000	0.000	0.000	0.000
133	A	133	HIS	1	0.799	0.827	26.917	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.050	0.041	23.499	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.034	-0.027	23.946	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.051	0.017	25.312	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.072	-0.026	22.284	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.012	-0.034	20.979	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.003	0.026	24.948	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.000	-0.013	28.271	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.022	0.013	23.079	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.853	0.921	26.312	0.032	0.032	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.739	-0.855	27.213	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.024	-0.032	28.180	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.065	-0.026	30.217	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.021	0.015	32.126	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.039	-0.012	31.951	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.075	0.037	29.598	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.007	0.001	22.780	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.002	0.007	25.359	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.848	0.924	27.661	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.930	-0.972	30.227	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.800	0.916	24.541	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.915	-0.946	28.422	0.100	0.100	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.037	-0.017	26.332	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.017	-0.024	26.788	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.018	0.000	27.516	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.020	-0.013	28.701	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.004	-0.005	31.131	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.038	-0.041	34.574	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.073	-0.041	37.955	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.732	-0.822	32.762	0.083	0.083	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.734	-0.851	34.757	0.036	0.036	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.950	0.983	37.163	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.079	-0.030	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.064	-0.031	35.384	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.005	0.004	38.717	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.010	-0.002	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.010	-0.019	38.997	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.959	-0.967	40.285	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.014	38.741	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.033	-0.015	34.667	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.042	-0.016	34.732	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.001	-0.008	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.022	0.001	35.896	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.008	-0.013	28.625	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.793	-0.882	32.695	0.052	0.052	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.836	-0.917	34.525	0.029	0.029	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.021	-0.014	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.063	-0.026	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.005	0.001	32.367	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.941	-0.954	35.485	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.079	-0.033	31.309	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.000	-0.006	32.656	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.027	-0.004	30.075	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.881	0.931	31.790	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.015	-0.012	31.234	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.047	-0.008	31.206	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.018	0.000	31.869	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.019	0.009	32.485	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.004	-0.027	34.154	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.842	-0.902	34.405	0.075	0.075	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.056	-0.044	32.159	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.028	0.001	31.688	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.065	-0.046	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.015	-0.023	27.541	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.006	-0.016	21.939	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.838	0.926	24.803	-0.123	-0.123	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.017	-0.023	20.255	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.765	-0.865	22.871	0.100	0.100	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.016	-0.036	22.219	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.842	0.938	13.947	-0.313	-0.313	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.016	0.023	18.121	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.047	-0.026	16.984	0.021	0.021	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.022	0.005	20.733	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	-0.004	22.917	0.016	0.016	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.037	0.018	24.763	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.005	-0.005	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.042	0.011	25.632	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.022	0.008	25.227	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.003	-0.006	25.124	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.011	-0.005	21.016	0.022	0.022	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.010	-0.011	19.811	0.032	0.032	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.790	-0.871	19.722	0.293	0.293	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.019	0.017	18.662	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.018	0.016	15.693	0.023	0.023	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.833	0.910	15.229	-0.238	-0.238	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.025	0.017	15.808	0.063	0.063	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.020	0.005	12.601	0.024	0.024	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.793	0.878	9.358	-1.334	-1.334	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.020	-0.010	11.179	0.140	0.140	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.009	-0.005	13.201	0.036	0.036	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.007	0.010	7.876	-0.091	-0.091	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.060	-0.022	6.140	0.056	0.056	0.000	0.000	0.000	0.000
225	A	225	ASN	0	0.028	0.020	11.188	-0.191	-0.191	0.000	0.000	0.000	0.000

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