FMO DATABASE

FMODB ID: 85V3Y

Calculation Name: 3SMH-D-Xray372

Preferred Name:

Target Type:

Ligand Name: 3-sulfinoalanine

ligand 3-letter code: CSD

PDB ID: 3SMH

Chain ID: D

ChEMBL ID:

UniProt ID: P43238

Base Structure: X-ray

Registration Date: 2023-09-19

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	377
LigandCharge	CSD=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6180995.0686
FMO2-HF: Nuclear repulsion	6033008.859126
FMO2-HF: Total energy	-147986.209474
FMO2-MP2: Total energy	-148424.148684

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(D:3:ASN)

Summations of interaction energy for fragment #1(D:3:ASN)

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.
-1.169	0.641	-0.007	-0.68	-1.122	0.003

Interaction energy analysis for fragmet #1(D:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	D	5	PRO	0	-0.055	-0.030	3.855	1.200	2.749	-0.005	-0.646	-0.898	0.003
4	D	6	PHE	0	0.061	0.019	5.340	0.134	0.261	-0.001	-0.005	-0.120	0.000
5	D	7	TYR	0	-0.013	-0.017	6.100	-0.074	-0.074	0.000	0.000	0.000	0.000
6	D	8	PHE	0	-0.008	-0.011	7.151	0.757	0.757	0.000	0.000	0.000	0.000
7	D	9	PRO	0	0.011	0.026	7.851	-0.146	-0.146	0.000	0.000	0.000	0.000
8	D	10	SER	0	0.054	-0.014	10.732	0.074	0.074	0.000	0.000	0.000	0.000
9	D	11	ARG	1	0.939	0.975	6.942	-0.515	-0.515	0.000	0.000	0.000	0.000
10	D	12	ARG	1	0.829	0.908	5.686	-1.036	-1.036	0.000	0.000	0.000	0.000
11	D	13	PHE	0	-0.016	0.001	12.078	-0.017	-0.017	0.000	0.000	0.000	0.000
12	D	14	SER	0	-0.014	0.011	15.778	-0.012	-0.012	0.000	0.000	0.000	0.000
13	D	15	THR	0	0.000	-0.031	18.067	-0.014	-0.014	0.000	0.000	0.000	0.000
14	D	16	ARG	1	0.773	0.901	21.813	-0.068	-0.068	0.000	0.000	0.000	0.000
15	D	17	TYR	0	0.050	-0.010	24.397	-0.003	-0.003	0.000	0.000	0.000	0.000
16	D	18	GLY	0	-0.040	-0.034	26.387	0.001	0.001	0.000	0.000	0.000	0.000
17	D	19	ASN	0	-0.017	-0.014	28.205	0.000	0.000	0.000	0.000	0.000	0.000
18	D	20	GLN	0	0.010	-0.004	30.277	0.000	0.000	0.000	0.000	0.000	0.000
19	D	21	ASN	0	-0.068	-0.049	32.706	-0.008	-0.008	0.000	0.000	0.000	0.000
20	D	22	GLY	0	0.037	0.006	29.290	-0.005	-0.005	0.000	0.000	0.000	0.000
21	D	23	ARG	1	0.804	0.895	22.161	-0.013	-0.013	0.000	0.000	0.000	0.000
22	D	24	ILE	0	0.039	0.022	25.130	-0.005	-0.005	0.000	0.000	0.000	0.000
23	D	25	ARG	1	0.877	0.937	17.233	-0.060	-0.060	0.000	0.000	0.000	0.000
24	D	26	VAL	0	0.047	0.015	19.481	-0.009	-0.009	0.000	0.000	0.000	0.000
25	D	27	LEU	0	-0.034	0.011	12.507	0.034	0.034	0.000	0.000	0.000	0.000
26	D	28	GLN	0	0.041	0.020	9.889	0.100	0.100	0.000	0.000	0.000	0.000
27	D	29	ARG	1	0.856	0.901	14.609	-0.145	-0.145	0.000	0.000	0.000	0.000
28	D	30	PHE	0	0.055	0.023	12.359	0.044	0.044	0.000	0.000	0.000	0.000
29	D	31	ASP	-1	-0.801	-0.890	12.073	0.166	0.166	0.000	0.000	0.000	0.000
30	D	32	GLN	0	0.000	-0.002	12.593	0.006	0.006	0.000	0.000	0.000	0.000
31	D	33	ARG	1	0.728	0.888	3.933	-1.786	-1.652	-0.001	-0.029	-0.104	0.000
32	D	34	SER	0	0.008	-0.010	8.050	-0.052	-0.052	0.000	0.000	0.000	0.000
33	D	35	ARG	1	1.015	0.997	10.237	-0.166	-0.166	0.000	0.000	0.000	0.000
34	D	36	GLN	0	0.015	0.027	8.965	-0.032	-0.032	0.000	0.000	0.000	0.000
35	D	37	PHE	0	0.025	0.003	8.730	-0.019	-0.019	0.000	0.000	0.000	0.000
36	D	38	GLN	0	0.027	0.019	14.376	0.016	0.016	0.000	0.000	0.000	0.000
37	D	39	ASN	0	0.002	-0.009	17.285	0.007	0.007	0.000	0.000	0.000	0.000
38	D	40	LEU	0	0.023	0.020	14.811	-0.009	-0.009	0.000	0.000	0.000	0.000
39	D	41	GLN	0	-0.048	-0.018	17.848	0.012	0.012	0.000	0.000	0.000	0.000
40	D	42	ASN	0	-0.003	-0.009	18.777	0.013	0.013	0.000	0.000	0.000	0.000
41	D	43	HIS	0	0.077	0.039	19.268	-0.004	-0.004	0.000	0.000	0.000	0.000
42	D	44	ARG	1	0.769	0.869	17.758	-0.115	-0.115	0.000	0.000	0.000	0.000
43	D	45	ILE	0	0.025	0.015	17.375	-0.011	-0.011	0.000	0.000	0.000	0.000
44	D	46	VAL	0	-0.021	-0.018	19.099	0.020	0.020	0.000	0.000	0.000	0.000
45	D	47	GLN	0	-0.036	-0.032	18.018	-0.032	-0.032	0.000	0.000	0.000	0.000
46	D	48	ILE	0	-0.011	0.003	22.298	0.009	0.009	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.820	-0.881	25.381	-0.023	-0.023	0.000	0.000	0.000	0.000
48	D	50	ALA	0	0.006	0.004	27.210	0.006	0.006	0.000	0.000	0.000	0.000
49	D	51	LYS	1	0.910	0.947	30.111	0.002	0.002	0.000	0.000	0.000	0.000
50	D	52	PRO	0	0.002	0.012	33.477	0.002	0.002	0.000	0.000	0.000	0.000
51	D	53	ASN	0	-0.011	-0.013	36.786	0.004	0.004	0.000	0.000	0.000	0.000
52	D	54	THR	0	-0.034	-0.028	34.176	0.002	0.002	0.000	0.000	0.000	0.000
53	D	55	LEU	0	-0.009	0.003	36.710	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	56	VAL	0	-0.026	-0.008	31.081	0.003	0.003	0.000	0.000	0.000	0.000
55	D	57	LEU	0	0.047	0.005	34.113	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.017	-0.008	35.329	0.002	0.002	0.000	0.000	0.000	0.000
57	D	59	LYS	1	0.908	0.967	30.860	-0.021	-0.021	0.000	0.000	0.000	0.000
58	D	60	HIS	0	0.031	0.041	34.683	-0.002	-0.002	0.000	0.000	0.000	0.000
59	D	61	ALA	0	0.054	0.025	29.598	0.003	0.003	0.000	0.000	0.000	0.000
60	D	62	ASP	-1	-0.786	-0.879	29.732	0.050	0.050	0.000	0.000	0.000	0.000
61	D	63	ALA	0	0.005	-0.010	27.115	0.004	0.004	0.000	0.000	0.000	0.000
62	D	64	ASP	-1	-0.764	-0.848	29.096	0.010	0.010	0.000	0.000	0.000	0.000
63	D	65	ASN	0	-0.006	-0.019	27.626	0.010	0.010	0.000	0.000	0.000	0.000
64	D	66	ILE	0	0.024	0.025	27.196	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	67	LEU	0	-0.053	-0.020	26.684	0.005	0.005	0.000	0.000	0.000	0.000
66	D	68	VAL	0	0.040	0.003	26.380	-0.004	-0.004	0.000	0.000	0.000	0.000
67	D	69	ILE	0	-0.032	0.002	27.320	0.004	0.004	0.000	0.000	0.000	0.000
68	D	70	GLN	0	-0.036	-0.034	21.639	-0.002	-0.002	0.000	0.000	0.000	0.000
69	D	71	GLN	0	0.014	-0.001	26.924	-0.016	-0.016	0.000	0.000	0.000	0.000
70	D	72	GLY	0	0.025	0.024	29.110	0.008	0.008	0.000	0.000	0.000	0.000
71	D	73	GLN	0	-0.074	-0.054	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	74	ALA	0	0.009	0.011	33.597	0.003	0.003	0.000	0.000	0.000	0.000
73	D	75	THR	0	0.023	0.013	35.732	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	76	VAL	0	-0.027	-0.010	34.188	0.003	0.003	0.000	0.000	0.000	0.000
75	D	77	THR	0	-0.014	0.012	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000
76	D	78	VAL	0	0.010	-0.001	36.249	0.002	0.002	0.000	0.000	0.000	0.000
77	D	79	ALA	0	-0.006	-0.005	38.950	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	80	ASN	0	0.032	0.026	40.389	0.002	0.002	0.000	0.000	0.000	0.000
79	D	81	GLY	0	-0.004	-0.011	42.716	0.000	0.000	0.000	0.000	0.000	0.000
80	D	82	ASN	0	-0.033	-0.013	45.785	0.000	0.000	0.000	0.000	0.000	0.000
81	D	83	ASN	0	-0.009	0.006	45.974	-0.001	-0.001	0.000	0.000	0.000	0.000
82	D	84	ARG	1	0.955	0.967	43.213	0.001	0.001	0.000	0.000	0.000	0.000
83	D	85	LYS	1	0.828	0.935	42.050	0.005	0.005	0.000	0.000	0.000	0.000
84	D	86	SER	0	0.031	-0.012	41.337	0.002	0.002	0.000	0.000	0.000	0.000
85	D	87	PHE	0	-0.004	0.001	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
86	D	88	ASN	0	-0.005	-0.003	39.380	0.002	0.002	0.000	0.000	0.000	0.000
87	D	89	LEU	0	0.009	0.006	33.290	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	90	ASP	-1	-0.793	-0.897	35.118	-0.033	-0.033	0.000	0.000	0.000	0.000
89	D	91	GLU	-1	-0.812	-0.896	29.194	-0.079	-0.079	0.000	0.000	0.000	0.000
90	D	92	GLY	0	0.051	0.027	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
91	D	93	HIS	0	-0.003	0.011	30.636	0.004	0.004	0.000	0.000	0.000	0.000
92	D	94	ALA	0	0.008	-0.006	30.292	0.002	0.002	0.000	0.000	0.000	0.000
93	D	95	LEU	0	0.007	-0.004	31.315	0.000	0.000	0.000	0.000	0.000	0.000
94	D	96	ARG	1	0.831	0.902	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	97	ILE	0	-0.032	-0.030	31.882	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	98	PRO	0	0.062	0.041	32.207	0.004	0.004	0.000	0.000	0.000	0.000
97	D	99	SER	0	0.007	0.010	32.207	0.001	0.001	0.000	0.000	0.000	0.000
98	D	100	GLY	0	-0.033	-0.018	33.574	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	101	PHE	0	-0.017	-0.013	36.038	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	102	ILE	0	-0.026	-0.007	36.041	0.002	0.002	0.000	0.000	0.000	0.000
101	D	103	SER	0	-0.009	-0.016	34.139	-0.003	-0.003	0.000	0.000	0.000	0.000
102	D	104	TYR	0	-0.016	-0.015	35.256	0.003	0.003	0.000	0.000	0.000	0.000
103	D	105	ILE	0	-0.010	-0.004	30.979	-0.003	-0.003	0.000	0.000	0.000	0.000
104	D	106	LEU	0	0.021	0.020	35.074	0.002	0.002	0.000	0.000	0.000	0.000
105	D	107	ASN	0	-0.039	-0.033	33.794	-0.005	-0.005	0.000	0.000	0.000	0.000
106	D	108	ARG	1	0.812	0.889	36.313	0.027	0.027	0.000	0.000	0.000	0.000
107	D	109	HIS	0	0.041	0.034	36.783	0.000	0.000	0.000	0.000	0.000	0.000
108	D	110	ASP	-1	-0.768	-0.878	38.782	-0.019	-0.019	0.000	0.000	0.000	0.000
109	D	111	ASN	0	-0.085	-0.054	37.696	-0.002	-0.002	0.000	0.000	0.000	0.000
110	D	112	GLN	0	0.019	0.016	32.237	-0.005	-0.005	0.000	0.000	0.000	0.000
111	D	113	ASN	0	-0.001	-0.021	28.607	0.005	0.005	0.000	0.000	0.000	0.000
112	D	114	LEU	0	-0.027	0.014	30.791	-0.005	-0.005	0.000	0.000	0.000	0.000
113	D	115	ARG	1	0.813	0.895	23.421	0.063	0.063	0.000	0.000	0.000	0.000
114	D	116	VAL	0	0.010	0.006	26.539	-0.006	-0.006	0.000	0.000	0.000	0.000
115	D	117	ALA	0	0.018	0.022	22.870	0.010	0.010	0.000	0.000	0.000	0.000
116	D	118	LYS	1	0.904	0.939	23.129	-0.037	-0.037	0.000	0.000	0.000	0.000
117	D	119	ILE	0	-0.010	0.011	21.400	0.011	0.011	0.000	0.000	0.000	0.000
118	D	120	SER	0	-0.023	-0.024	22.832	-0.005	-0.005	0.000	0.000	0.000	0.000
119	D	121	MET	0	0.012	-0.004	23.185	0.010	0.010	0.000	0.000	0.000	0.000
120	D	122	PRO	0	-0.082	-0.033	23.830	-0.004	-0.004	0.000	0.000	0.000	0.000
121	D	123	VAL	0	0.040	0.034	26.838	-0.001	-0.001	0.000	0.000	0.000	0.000
122	D	124	ASN	0	-0.012	-0.012	29.896	-0.001	-0.001	0.000	0.000	0.000	0.000
123	D	125	THR	0	-0.023	-0.020	24.826	0.004	0.004	0.000	0.000	0.000	0.000
124	D	126	PRO	0	0.004	0.005	23.360	0.002	0.002	0.000	0.000	0.000	0.000
125	D	127	GLY	0	0.045	0.029	20.685	0.010	0.010	0.000	0.000	0.000	0.000
126	D	128	GLN	0	-0.068	-0.037	20.988	0.023	0.023	0.000	0.000	0.000	0.000
127	D	129	PHE	0	0.036	0.024	22.955	-0.004	-0.004	0.000	0.000	0.000	0.000
128	D	130	GLU	-1	-0.879	-0.937	25.783	0.084	0.084	0.000	0.000	0.000	0.000
129	D	131	ASP	-1	-0.820	-0.889	28.202	0.044	0.044	0.000	0.000	0.000	0.000
130	D	132	PHE	0	-0.020	-0.010	30.887	0.001	0.001	0.000	0.000	0.000	0.000
131	D	133	PHE	0	0.045	0.003	31.625	-0.004	-0.004	0.000	0.000	0.000	0.000
132	D	134	PRO	0	0.009	0.014	36.706	0.001	0.001	0.000	0.000	0.000	0.000
133	D	135	ALA	0	0.025	0.028	39.739	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	136	SER	0	0.020	-0.017	39.054	0.003	0.003	0.000	0.000	0.000	0.000
135	D	137	SER	0	-0.106	-0.084	35.542	-0.003	-0.003	0.000	0.000	0.000	0.000
136	D	138	ARG	1	0.917	0.973	32.239	-0.033	-0.033	0.000	0.000	0.000	0.000
137	D	139	ASP	-1	-0.876	-0.923	31.642	0.039	0.039	0.000	0.000	0.000	0.000
138	D	140	GLN	0	-0.042	0.000	32.684	0.005	0.005	0.000	0.000	0.000	0.000
139	D	141	SER	0	0.044	0.011	35.015	-0.003	-0.003	0.000	0.000	0.000	0.000
140	D	142	SER	0	-0.046	-0.025	37.445	0.002	0.002	0.000	0.000	0.000	0.000
141	D	143	TYR	0	0.022	-0.002	37.739	0.001	0.001	0.000	0.000	0.000	0.000
142	D	144	LEU	0	0.001	-0.007	39.625	0.000	0.000	0.000	0.000	0.000	0.000
143	D	145	GLN	0	-0.015	-0.016	41.439	0.001	0.001	0.000	0.000	0.000	0.000
144	D	146	GLY	0	-0.029	0.003	41.546	0.001	0.001	0.000	0.000	0.000	0.000
145	D	147	PHE	0	-0.050	-0.015	42.327	0.000	0.000	0.000	0.000	0.000	0.000
146	D	148	SER	0	-0.002	-0.010	45.988	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	149	ARG	1	0.891	0.919	49.237	-0.019	-0.019	0.000	0.000	0.000	0.000
148	D	150	ASN	0	0.081	0.040	51.934	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	151	THR	0	-0.027	0.002	48.950	0.000	0.000	0.000	0.000	0.000	0.000
150	D	152	LEU	0	0.012	0.014	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	153	GLU	-1	-0.807	-0.910	51.100	0.017	0.017	0.000	0.000	0.000	0.000
152	D	154	ALA	0	-0.014	-0.004	54.560	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	155	ALA	0	-0.043	-0.019	50.776	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	156	PHE	0	-0.030	-0.028	47.715	-0.001	-0.001	0.000	0.000	0.000	0.000
155	D	157	ASN	0	-0.055	-0.016	53.792	-0.001	-0.001	0.000	0.000	0.000	0.000
156	D	158	ALA	0	-0.002	0.006	55.472	-0.001	-0.001	0.000	0.000	0.000	0.000
157	D	159	GLU	-1	-0.770	-0.887	56.725	0.016	0.016	0.000	0.000	0.000	0.000
158	D	160	PHE	0	0.028	0.011	49.330	0.000	0.000	0.000	0.000	0.000	0.000
159	D	161	ASN	0	-0.079	-0.055	52.896	0.001	0.001	0.000	0.000	0.000	0.000
160	D	162	GLU	-1	-0.838	-0.885	54.511	0.010	0.010	0.000	0.000	0.000	0.000
161	D	163	ILE	0	0.012	0.002	49.729	0.000	0.000	0.000	0.000	0.000	0.000
162	D	164	ARG	1	0.850	0.902	48.520	-0.018	-0.018	0.000	0.000	0.000	0.000
163	D	165	ARG	1	0.832	0.902	48.719	-0.011	-0.011	0.000	0.000	0.000	0.000
164	D	166	VAL	0	-0.035	-0.021	49.952	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	167	LEU	0	-0.035	-0.002	46.365	0.000	0.000	0.000	0.000	0.000	0.000
166	D	168	LEU	0	-0.042	-0.014	44.393	0.001	0.001	0.000	0.000	0.000	0.000
167	D	169	GLU	-1	-0.800	-0.867	43.919	0.022	0.022	0.000	0.000	0.000	0.000
168	D	170	GLU	-1	-0.900	-0.960	40.059	0.025	0.025	0.000	0.000	0.000	0.000
169	D	171	ASN	0	-0.029	0.003	41.771	-0.002	-0.002	0.000	0.000	0.000	0.000
170	D	192	ASN	0	0.022	-0.008	38.619	0.001	0.001	0.000	0.000	0.000	0.000
171	D	193	GLU	-1	-0.754	-0.863	36.926	0.008	0.008	0.000	0.000	0.000	0.000
172	D	194	GLY	0	0.022	0.029	34.119	0.001	0.001	0.000	0.000	0.000	0.000
173	D	195	VAL	0	-0.048	-0.024	30.859	-0.003	-0.003	0.000	0.000	0.000	0.000
174	D	196	ILE	0	-0.051	-0.024	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	197	VAL	0	0.058	0.053	34.122	0.000	0.000	0.000	0.000	0.000	0.000
176	D	198	LYS	1	0.840	0.926	37.547	0.004	0.004	0.000	0.000	0.000	0.000
177	D	199	VAL	0	-0.026	-0.008	39.750	0.002	0.002	0.000	0.000	0.000	0.000
178	D	200	SER	0	0.021	0.000	42.291	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	201	LYS	1	0.905	0.931	44.177	0.020	0.020	0.000	0.000	0.000	0.000
180	D	202	GLU	-1	-0.820	-0.902	46.457	-0.006	-0.006	0.000	0.000	0.000	0.000
181	D	203	HIS	0	-0.034	-0.014	45.514	0.001	0.001	0.000	0.000	0.000	0.000
182	D	204	VAL	0	-0.006	-0.001	41.733	0.001	0.001	0.000	0.000	0.000	0.000
183	D	205	GLU	-1	-0.890	-0.937	44.228	-0.015	-0.015	0.000	0.000	0.000	0.000
184	D	206	GLU	-1	-0.816	-0.884	47.330	-0.005	-0.005	0.000	0.000	0.000	0.000
185	D	207	LEU	0	-0.055	-0.036	41.695	0.001	0.001	0.000	0.000	0.000	0.000
186	D	208	THR	0	-0.065	-0.057	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	209	LYS	1	0.784	0.891	44.990	0.005	0.005	0.000	0.000	0.000	0.000
188	D	210	HIS	0	0.014	-0.001	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	211	ALA	0	-0.019	0.011	42.506	0.001	0.001	0.000	0.000	0.000	0.000
190	D	212	LYS	1	0.851	0.917	43.817	0.009	0.009	0.000	0.000	0.000	0.000
191	D	213	SER	0	0.036	0.010	42.022	0.001	0.001	0.000	0.000	0.000	0.000
192	D	214	VAL	0	-0.003	0.005	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	215	SER	0	-0.003	-0.009	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	216	LYS	1	0.970	1.005	40.612	0.021	0.021	0.000	0.000	0.000	0.000
195	D	217	LYS	1	0.878	0.947	40.535	0.020	0.020	0.000	0.000	0.000	0.000
196	D	218	GLY	0	-0.053	-0.048	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
197	D	219	SER	0	-0.051	-0.050	42.508	0.000	0.000	0.000	0.000	0.000	0.000
198	D	220	GLU	-1	-0.916	-0.955	45.064	-0.009	-0.009	0.000	0.000	0.000	0.000
199	D	221	GLU	-1	-0.900	-0.931	47.118	0.000	0.000	0.000	0.000	0.000	0.000
200	D	222	GLU	-1	-0.807	-0.911	42.082	-0.010	-0.010	0.000	0.000	0.000	0.000
201	D	223	GLY	0	0.037	0.048	44.267	0.001	0.001	0.000	0.000	0.000	0.000
202	D	224	ASP	-1	-0.904	-0.977	39.373	0.007	0.007	0.000	0.000	0.000	0.000
203	D	225	ILE	0	-0.101	-0.044	38.961	0.000	0.000	0.000	0.000	0.000	0.000
204	D	226	THR	0	-0.040	-0.031	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	227	ASN	0	-0.010	-0.003	38.913	0.002	0.002	0.000	0.000	0.000	0.000
206	D	228	PRO	0	-0.040	-0.023	36.098	0.000	0.000	0.000	0.000	0.000	0.000
207	D	229	ILE	0	-0.023	0.005	33.203	-0.001	-0.001	0.000	0.000	0.000	0.000
208	D	230	ASN	0	0.010	0.016	34.239	-0.003	-0.003	0.000	0.000	0.000	0.000
209	D	231	LEU	0	-0.007	-0.019	28.163	0.000	0.000	0.000	0.000	0.000	0.000
210	D	232	ARG	1	0.734	0.851	29.475	0.077	0.077	0.000	0.000	0.000	0.000
211	D	233	GLU	-1	-0.934	-0.975	33.841	-0.034	-0.034	0.000	0.000	0.000	0.000
212	D	234	GLY	0	-0.022	-0.003	36.969	0.000	0.000	0.000	0.000	0.000	0.000
213	D	235	GLU	-1	-0.817	-0.927	36.833	-0.081	-0.081	0.000	0.000	0.000	0.000
214	D	236	PRO	0	-0.092	-0.034	31.596	0.002	0.002	0.000	0.000	0.000	0.000
215	D	237	ASP	-1	-0.823	-0.899	30.590	-0.075	-0.075	0.000	0.000	0.000	0.000
216	D	238	LEU	0	-0.020	-0.005	26.911	-0.004	-0.004	0.000	0.000	0.000	0.000
217	D	239	SER	0	0.026	-0.008	30.683	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	240	ASN	0	-0.055	-0.037	28.784	0.000	0.000	0.000	0.000	0.000	0.000
219	D	241	ASN	0	-0.013	-0.007	31.422	0.006	0.006	0.000	0.000	0.000	0.000
220	D	242	PHE	0	-0.029	-0.026	26.353	-0.003	-0.003	0.000	0.000	0.000	0.000
221	D	243	GLY	0	0.031	0.011	26.152	-0.018	-0.018	0.000	0.000	0.000	0.000
222	D	244	LYS	1	0.852	0.947	27.531	0.102	0.102	0.000	0.000	0.000	0.000
223	D	245	LEU	0	-0.001	-0.004	24.618	-0.010	-0.010	0.000	0.000	0.000	0.000
224	D	246	PHE	0	0.060	0.041	28.072	0.006	0.006	0.000	0.000	0.000	0.000
225	D	247	GLU	-1	-0.787	-0.896	27.208	-0.084	-0.084	0.000	0.000	0.000	0.000
226	D	248	VAL	0	0.000	0.024	30.132	0.004	0.004	0.000	0.000	0.000	0.000
227	D	249	LYS	1	0.844	0.901	30.305	0.068	0.068	0.000	0.000	0.000	0.000
228	D	250	PRO	0	0.050	0.029	30.588	0.003	0.003	0.000	0.000	0.000	0.000
229	D	251	ASP	-1	-0.810	-0.894	33.345	-0.032	-0.032	0.000	0.000	0.000	0.000
230	D	252	LYS	1	1.025	1.001	37.068	0.016	0.016	0.000	0.000	0.000	0.000
231	D	253	LYS	1	0.882	0.919	37.578	0.039	0.039	0.000	0.000	0.000	0.000
232	D	254	ASN	0	-0.012	-0.022	35.082	0.003	0.003	0.000	0.000	0.000	0.000
233	D	255	PRO	0	0.048	0.022	35.767	0.000	0.000	0.000	0.000	0.000	0.000
234	D	256	GLN	0	0.099	0.071	34.382	0.004	0.004	0.000	0.000	0.000	0.000
235	D	257	LEU	0	-0.022	-0.004	30.435	0.002	0.002	0.000	0.000	0.000	0.000
236	D	258	GLN	0	-0.073	-0.039	31.692	0.001	0.001	0.000	0.000	0.000	0.000
237	D	259	ASP	-1	-0.840	-0.909	33.718	0.002	0.002	0.000	0.000	0.000	0.000
238	D	260	LEU	0	-0.061	-0.028	28.817	0.004	0.004	0.000	0.000	0.000	0.000
239	D	261	ASP	-1	-0.829	-0.905	28.381	-0.011	-0.011	0.000	0.000	0.000	0.000
240	D	262	MET	0	-0.042	-0.028	24.477	0.001	0.001	0.000	0.000	0.000	0.000
241	D	263	MET	0	-0.049	-0.014	24.136	-0.002	-0.002	0.000	0.000	0.000	0.000
242	D	264	LEU	0	-0.037	-0.012	26.044	0.003	0.003	0.000	0.000	0.000	0.000
243	D	265	THR	0	-0.022	0.001	23.913	-0.004	-0.004	0.000	0.000	0.000	0.000
244	D	266	CSD	-1	-0.882	-0.956	25.228	-0.086	-0.086	0.000	0.000	0.000	0.000
245	D	267	VAL	0	-0.028	-0.007	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
246	D	268	GLU	-1	-0.805	-0.894	23.912	-0.112	-0.112	0.000	0.000	0.000	0.000
247	D	269	ILE	0	-0.030	-0.025	19.913	-0.003	-0.003	0.000	0.000	0.000	0.000
248	D	270	LYS	1	0.914	0.957	23.747	0.138	0.138	0.000	0.000	0.000	0.000
249	D	271	GLU	-1	-0.870	-0.942	23.453	-0.226	-0.226	0.000	0.000	0.000	0.000
250	D	272	GLY	0	-0.012	0.006	22.662	0.012	0.012	0.000	0.000	0.000	0.000
251	D	273	ALA	0	-0.033	-0.003	22.880	0.005	0.005	0.000	0.000	0.000	0.000
252	D	274	LEU	0	-0.042	-0.034	18.112	-0.046	-0.046	0.000	0.000	0.000	0.000
253	D	275	VAL	0	0.016	0.018	19.619	0.030	0.030	0.000	0.000	0.000	0.000
254	D	276	LEU	0	-0.001	-0.010	19.677	-0.041	-0.041	0.000	0.000	0.000	0.000
255	D	277	PRO	0	-0.005	-0.014	18.477	0.001	0.001	0.000	0.000	0.000	0.000
256	D	278	HIS	0	-0.038	-0.004	19.501	0.051	0.051	0.000	0.000	0.000	0.000
257	D	279	PHE	0	0.038	0.016	19.516	-0.024	-0.024	0.000	0.000	0.000	0.000
258	D	280	ASN	0	0.056	0.032	20.424	0.015	0.015	0.000	0.000	0.000	0.000
259	D	281	SER	0	0.026	0.006	22.837	0.001	0.001	0.000	0.000	0.000	0.000
260	D	282	LYS	1	0.832	0.902	24.380	0.030	0.030	0.000	0.000	0.000	0.000
261	D	283	ALA	0	-0.004	0.013	23.592	0.008	0.008	0.000	0.000	0.000	0.000
262	D	284	MET	0	-0.087	-0.038	16.776	-0.009	-0.009	0.000	0.000	0.000	0.000
263	D	285	VAL	0	0.023	0.005	18.615	0.010	0.010	0.000	0.000	0.000	0.000
264	D	286	ILE	0	-0.020	0.003	15.828	-0.009	-0.009	0.000	0.000	0.000	0.000
265	D	287	VAL	0	0.001	-0.002	15.929	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	288	VAL	0	-0.021	-0.016	16.223	0.026	0.026	0.000	0.000	0.000	0.000
267	D	289	VAL	0	-0.020	-0.005	15.568	-0.020	-0.020	0.000	0.000	0.000	0.000
268	D	290	ASN	0	0.058	0.034	18.585	0.025	0.025	0.000	0.000	0.000	0.000
269	D	291	LYS	1	0.877	0.924	21.854	0.115	0.115	0.000	0.000	0.000	0.000
270	D	292	GLY	0	0.075	0.064	21.259	-0.013	-0.013	0.000	0.000	0.000	0.000
271	D	293	THR	0	-0.082	-0.068	16.847	-0.011	-0.011	0.000	0.000	0.000	0.000
272	D	294	GLY	0	0.010	0.006	15.671	0.023	0.023	0.000	0.000	0.000	0.000
273	D	295	ASN	0	-0.118	-0.059	12.152	-0.168	-0.168	0.000	0.000	0.000	0.000
274	D	296	LEU	0	0.004	0.020	10.053	0.056	0.056	0.000	0.000	0.000	0.000
275	D	297	GLU	-1	-0.832	-0.900	10.269	-1.071	-1.071	0.000	0.000	0.000	0.000
276	D	298	LEU	0	0.014	0.008	10.290	0.152	0.152	0.000	0.000	0.000	0.000
277	D	299	VAL	0	-0.002	-0.003	10.727	-0.160	-0.160	0.000	0.000	0.000	0.000
278	D	300	ALA	0	0.020	0.002	11.421	0.075	0.075	0.000	0.000	0.000	0.000
279	D	301	VAL	0	0.018	0.024	12.825	0.028	0.028	0.000	0.000	0.000	0.000
280	D	302	ARG	1	0.763	0.858	11.382	0.009	0.009	0.000	0.000	0.000	0.000
281	D	303	LYS	1	0.973	0.983	14.543	-0.214	-0.214	0.000	0.000	0.000	0.000
282	D	304	GLU	-1	-0.910	-0.944	12.991	0.345	0.345	0.000	0.000	0.000	0.000
283	D	323	GLY	0	-0.018	-0.016	23.313	0.004	0.004	0.000	0.000	0.000	0.000
284	D	324	SER	0	0.047	0.024	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
285	D	325	ASN	0	0.038	0.030	20.082	-0.019	-0.019	0.000	0.000	0.000	0.000
286	D	326	ARG	1	0.845	0.904	17.110	-0.051	-0.051	0.000	0.000	0.000	0.000
287	D	327	GLU	-1	-0.745	-0.845	11.148	0.383	0.383	0.000	0.000	0.000	0.000
288	D	328	VAL	0	0.016	-0.009	13.679	0.000	0.000	0.000	0.000	0.000	0.000
289	D	329	ARG	1	0.825	0.909	8.312	-0.616	-0.616	0.000	0.000	0.000	0.000
290	D	330	ARG	1	0.871	0.915	8.383	1.096	1.096	0.000	0.000	0.000	0.000
291	D	331	TYR	0	-0.016	-0.017	5.025	-0.443	-0.443	0.000	0.000	0.000	0.000
292	D	332	THR	0	0.003	-0.001	5.614	0.243	0.243	0.000	0.000	0.000	0.000
293	D	333	ALA	0	-0.009	0.002	5.874	-0.509	-0.509	0.000	0.000	0.000	0.000
294	D	334	ARG	1	0.932	0.980	8.025	1.150	1.150	0.000	0.000	0.000	0.000
295	D	335	LEU	0	-0.004	0.007	10.764	0.134	0.134	0.000	0.000	0.000	0.000
296	D	336	LYS	1	0.886	0.935	11.281	0.211	0.211	0.000	0.000	0.000	0.000
297	D	337	GLU	-1	-0.775	-0.895	15.769	-0.065	-0.065	0.000	0.000	0.000	0.000
298	D	338	GLY	0	0.036	0.031	17.971	0.018	0.018	0.000	0.000	0.000	0.000
299	D	339	ASP	-1	-0.819	-0.866	12.677	-0.028	-0.028	0.000	0.000	0.000	0.000
300	D	340	VAL	0	0.019	0.010	13.115	-0.027	-0.027	0.000	0.000	0.000	0.000
301	D	341	PHE	0	-0.043	-0.038	11.653	0.050	0.050	0.000	0.000	0.000	0.000
302	D	342	ILE	0	0.004	0.016	11.274	0.011	0.011	0.000	0.000	0.000	0.000
303	D	343	MET	0	0.016	0.010	13.233	-0.079	-0.079	0.000	0.000	0.000	0.000
304	D	344	PRO	0	-0.023	-0.021	13.888	0.032	0.032	0.000	0.000	0.000	0.000
305	D	345	ALA	0	0.067	0.050	16.672	-0.022	-0.022	0.000	0.000	0.000	0.000
306	D	346	ALA	0	-0.002	-0.010	19.246	0.000	0.000	0.000	0.000	0.000	0.000
307	D	347	HIS	0	-0.044	-0.008	13.858	0.010	0.010	0.000	0.000	0.000	0.000
308	D	348	PRO	0	-0.006	0.004	16.474	-0.012	-0.012	0.000	0.000	0.000	0.000
309	D	349	VAL	0	-0.018	-0.022	14.344	-0.072	-0.072	0.000	0.000	0.000	0.000
310	D	350	ALA	0	0.014	0.020	14.996	0.051	0.051	0.000	0.000	0.000	0.000
311	D	351	ILE	0	0.003	-0.007	14.836	-0.081	-0.081	0.000	0.000	0.000	0.000
312	D	352	ASN	0	0.025	0.021	15.609	0.037	0.037	0.000	0.000	0.000	0.000
313	D	353	ALA	0	0.040	0.026	16.763	-0.035	-0.035	0.000	0.000	0.000	0.000
314	D	354	SER	0	-0.008	-0.031	16.293	0.004	0.004	0.000	0.000	0.000	0.000
315	D	355	SER	0	0.009	0.024	19.263	0.022	0.022	0.000	0.000	0.000	0.000
316	D	356	GLU	-1	-0.811	-0.910	21.825	-0.170	-0.170	0.000	0.000	0.000	0.000
317	D	357	LEU	0	-0.074	-0.019	17.675	0.000	0.000	0.000	0.000	0.000	0.000
318	D	358	HIS	0	0.007	-0.003	22.022	0.012	0.012	0.000	0.000	0.000	0.000
319	D	359	LEU	0	-0.057	-0.036	18.064	-0.001	-0.001	0.000	0.000	0.000	0.000
320	D	360	LEU	0	0.071	0.056	21.435	0.002	0.002	0.000	0.000	0.000	0.000
321	D	361	GLY	0	-0.003	-0.030	20.846	0.000	0.000	0.000	0.000	0.000	0.000
322	D	362	PHE	0	0.019	0.009	20.800	0.003	0.003	0.000	0.000	0.000	0.000
323	D	363	GLY	0	0.002	-0.007	21.168	0.002	0.002	0.000	0.000	0.000	0.000
324	D	364	ILE	0	0.023	0.010	21.126	0.006	0.006	0.000	0.000	0.000	0.000
325	D	365	ASN	0	-0.003	-0.008	23.729	-0.005	-0.005	0.000	0.000	0.000	0.000
326	D	366	ALA	0	0.007	0.011	25.929	-0.007	-0.007	0.000	0.000	0.000	0.000
327	D	367	GLU	-1	-0.879	-0.927	27.682	-0.025	-0.025	0.000	0.000	0.000	0.000
328	D	368	ASN	0	-0.015	-0.029	30.511	-0.003	-0.003	0.000	0.000	0.000	0.000
329	D	369	ASN	0	0.015	0.019	25.643	-0.004	-0.004	0.000	0.000	0.000	0.000
330	D	370	HIS	0	-0.029	-0.012	28.170	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	371	ARG	1	0.765	0.856	23.931	0.104	0.104	0.000	0.000	0.000	0.000
332	D	372	ILE	0	0.014	0.016	25.144	0.004	0.004	0.000	0.000	0.000	0.000
333	D	373	PHE	0	0.027	0.003	23.875	-0.020	-0.020	0.000	0.000	0.000	0.000
334	D	374	LEU	0	-0.011	-0.015	20.439	0.012	0.012	0.000	0.000	0.000	0.000
335	D	375	ALA	0	-0.014	-0.008	23.875	-0.005	-0.005	0.000	0.000	0.000	0.000
336	D	376	GLY	0	0.006	-0.002	25.565	0.001	0.001	0.000	0.000	0.000	0.000
337	D	377	ASP	-1	-0.880	-0.924	28.482	-0.095	-0.095	0.000	0.000	0.000	0.000
338	D	378	LYS	1	0.864	0.915	31.778	0.109	0.109	0.000	0.000	0.000	0.000
339	D	379	ASP	-1	-0.832	-0.911	29.177	-0.112	-0.112	0.000	0.000	0.000	0.000
340	D	380	ASN	0	-0.040	-0.017	27.846	-0.005	-0.005	0.000	0.000	0.000	0.000
341	D	381	VAL	0	0.046	0.007	26.294	0.009	0.009	0.000	0.000	0.000	0.000
342	D	382	ILE	0	-0.006	-0.010	24.032	0.008	0.008	0.000	0.000	0.000	0.000
343	D	383	ASP	-1	-0.860	-0.924	28.619	-0.089	-0.089	0.000	0.000	0.000	0.000
344	D	384	GLN	0	-0.012	0.002	31.786	0.012	0.012	0.000	0.000	0.000	0.000
345	D	385	ILE	0	-0.031	0.015	28.421	0.007	0.007	0.000	0.000	0.000	0.000
346	D	386	GLU	-1	-0.879	-0.938	33.048	-0.043	-0.043	0.000	0.000	0.000	0.000
347	D	387	LYS	1	0.832	0.910	35.532	0.061	0.061	0.000	0.000	0.000	0.000
348	D	388	GLN	0	-0.013	-0.020	36.447	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	389	ALA	0	0.032	0.014	33.835	0.002	0.002	0.000	0.000	0.000	0.000
350	D	390	LYS	1	0.706	0.826	31.765	0.077	0.077	0.000	0.000	0.000	0.000
351	D	391	ASP	-1	-0.834	-0.923	32.185	-0.056	-0.056	0.000	0.000	0.000	0.000
352	D	392	LEU	0	-0.024	0.003	34.303	0.001	0.001	0.000	0.000	0.000	0.000
353	D	393	ALA	0	-0.041	-0.003	29.184	0.004	0.004	0.000	0.000	0.000	0.000
354	D	394	PHE	0	-0.044	-0.020	25.466	-0.009	-0.009	0.000	0.000	0.000	0.000
355	D	395	PRO	0	-0.029	-0.028	26.320	0.005	0.005	0.000	0.000	0.000	0.000
356	D	396	GLY	0	-0.012	0.002	29.578	0.000	0.000	0.000	0.000	0.000	0.000
357	D	397	SER	0	0.064	0.033	32.445	-0.002	-0.002	0.000	0.000	0.000	0.000
358	D	398	GLY	0	0.028	0.004	34.528	-0.007	-0.007	0.000	0.000	0.000	0.000
359	D	399	GLU	-1	-0.848	-0.928	35.574	-0.066	-0.066	0.000	0.000	0.000	0.000
360	D	400	GLN	0	-0.029	-0.002	33.274	-0.003	-0.003	0.000	0.000	0.000	0.000
361	D	401	VAL	0	0.012	0.010	29.743	-0.010	-0.010	0.000	0.000	0.000	0.000
362	D	402	GLU	-1	-0.759	-0.872	31.663	-0.079	-0.079	0.000	0.000	0.000	0.000
363	D	403	LYS	1	0.863	0.928	34.142	0.102	0.102	0.000	0.000	0.000	0.000
364	D	404	LEU	0	-0.041	-0.020	27.237	-0.005	-0.005	0.000	0.000	0.000	0.000
365	D	405	ILE	0	0.007	0.001	28.750	-0.011	-0.011	0.000	0.000	0.000	0.000
366	D	406	LYS	1	0.896	0.937	30.541	0.095	0.095	0.000	0.000	0.000	0.000
367	D	407	ASN	0	-0.009	0.018	30.120	0.013	0.013	0.000	0.000	0.000	0.000
368	D	408	GLN	0	-0.003	0.014	27.242	0.011	0.011	0.000	0.000	0.000	0.000
369	D	409	LYS	1	0.852	0.906	30.811	0.123	0.123	0.000	0.000	0.000	0.000
370	D	410	GLU	-1	-0.762	-0.870	29.636	-0.132	-0.132	0.000	0.000	0.000	0.000
371	D	411	SER	0	-0.034	-0.029	29.188	0.005	0.005	0.000	0.000	0.000	0.000
372	D	412	HIS	0	0.029	0.025	26.182	-0.003	-0.003	0.000	0.000	0.000	0.000
373	D	413	PHE	0	0.002	0.000	23.954	-0.025	-0.025	0.000	0.000	0.000	0.000
374	D	414	VAL	0	-0.012	-0.002	23.790	0.017	0.017	0.000	0.000	0.000	0.000
375	D	415	SER	0	0.057	0.031	24.487	-0.017	-0.017	0.000	0.000	0.000	0.000
376	D	416	ALA	0	-0.033	-0.011	20.700	-0.010	-0.010	0.000	0.000	0.000	0.000
377	D	417	ARG	1	0.910	0.950	22.266	0.275	0.275	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:ASN)