FMO DATABASE

FMODB ID: JQ479

Calculation Name: 3NT8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NT8

Chain ID: A

ChEMBL ID:

UniProt ID: O76744

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6421035.064463
FMO2-HF: Nuclear repulsion	6262534.06843
FMO2-HF: Total energy	-158500.996033
FMO2-MP2: Total energy	-158941.851826

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:24:SER)

Summations of interaction energy for fragment #1(A:24: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.
-2.491	-0.474	-0.013	-0.938	-1.065	0.001

Interaction energy analysis for fragmet #1(A:24:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.018

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	26	GLY	0	0.020	0.013	3.887	-0.385	1.455	-0.009	-0.913	-0.918	0.001
4	A	27	CYS	0	-0.056	-0.024	4.982	-0.321	-0.182	-0.002	-0.013	-0.124	0.000
5	A	28	SER	0	0.051	0.017	8.558	0.014	0.014	0.000	0.000	0.000	0.000
6	A	29	ASN	0	-0.077	-0.040	11.138	0.002	0.002	0.000	0.000	0.000	0.000
7	A	30	SER	0	0.029	0.010	12.008	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	31	GLY	0	-0.033	-0.005	14.231	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	32	ILE	0	-0.053	-0.020	11.742	0.006	0.006	0.000	0.000	0.000	0.000
10	A	33	THR	0	0.026	0.002	10.836	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.786	-0.912	4.696	-1.554	-1.603	-0.001	-0.011	0.061	0.000
12	A	35	SER	0	-0.001	0.002	7.059	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.804	-0.889	9.145	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.726	0.835	7.016	0.520	0.520	0.000	0.000	0.000	0.000
15	A	38	GLN	0	-0.062	-0.035	4.908	-0.378	-0.291	-0.001	-0.001	-0.084	0.000
16	A	39	ALA	0	0.033	0.020	7.824	0.139	0.139	0.000	0.000	0.000	0.000
17	A	40	PHE	0	0.011	-0.015	11.571	0.068	0.068	0.000	0.000	0.000	0.000
18	A	41	LEU	0	-0.023	-0.008	7.258	0.067	0.067	0.000	0.000	0.000	0.000
19	A	42	ASP	-1	-0.847	-0.920	9.605	0.026	0.026	0.000	0.000	0.000	0.000
20	A	43	PHE	0	-0.047	-0.015	11.855	0.022	0.022	0.000	0.000	0.000	0.000
21	A	44	HIS	0	0.018	0.029	14.397	0.012	0.012	0.000	0.000	0.000	0.000
22	A	45	ASN	0	0.031	0.011	11.325	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	46	ASN	0	-0.006	0.000	14.164	0.021	0.021	0.000	0.000	0.000	0.000
24	A	47	ALA	0	0.016	0.018	16.853	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.821	0.867	16.935	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.863	0.931	14.658	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.927	0.966	20.062	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	51	VAL	0	-0.005	0.013	22.774	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	52	ALA	0	0.033	0.015	22.587	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.823	0.888	21.413	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.015	0.022	25.675	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.049	-0.026	24.523	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.886	-0.941	24.239	0.017	0.017	0.000	0.000	0.000	0.000
34	A	57	ASP	-1	-0.848	-0.904	27.199	0.011	0.011	0.000	0.000	0.000	0.000
35	A	58	SER	0	0.003	-0.008	29.587	0.001	0.001	0.000	0.000	0.000	0.000
36	A	59	ASN	0	0.019	0.007	32.363	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.047	-0.014	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.079	0.035	35.886	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.769	0.867	29.532	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	63	LEU	0	-0.029	-0.021	27.548	0.000	0.000	0.000	0.000	0.000	0.000
41	A	64	ASN	0	-0.037	-0.035	30.601	0.000	0.000	0.000	0.000	0.000	0.000
42	A	65	PRO	0	0.018	0.015	28.106	0.002	0.002	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.026	-0.009	25.031	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	67	LYS	1	0.977	1.009	25.895	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	68	ASN	0	0.008	-0.018	24.177	0.004	0.004	0.000	0.000	0.000	0.000
46	A	69	MET	0	0.007	0.029	20.320	0.005	0.005	0.000	0.000	0.000	0.000
47	A	70	TYR	0	-0.042	-0.021	18.089	0.007	0.007	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.893	0.967	10.448	-0.529	-0.529	0.000	0.000	0.000	0.000
49	A	72	LEU	0	-0.044	-0.019	13.353	0.008	0.008	0.000	0.000	0.000	0.000
50	A	73	SER	0	0.009	-0.002	9.896	0.116	0.116	0.000	0.000	0.000	0.000
51	A	74	TRP	0	0.009	-0.031	7.554	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.801	-0.907	9.447	0.227	0.227	0.000	0.000	0.000	0.000
53	A	77	ALA	0	0.017	0.027	10.964	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	78	MET	0	-0.082	-0.049	14.269	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.706	-0.830	10.867	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	80	GLN	0	-0.047	-0.020	14.602	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	81	GLN	0	0.026	0.004	16.173	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.001	0.001	17.483	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	83	GLN	0	-0.013	-0.007	16.804	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.871	-0.942	19.096	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.043	-0.013	21.860	0.000	0.000	0.000	0.000	0.000	0.000
62	A	86	ILE	0	-0.043	-0.022	19.945	0.000	0.000	0.000	0.000	0.000	0.000
63	A	87	GLN	0	0.014	0.007	20.826	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	88	SER	0	0.020	0.007	24.922	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	89	CYS	0	-0.108	-0.056	24.312	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	PRO	0	0.023	0.035	26.385	0.001	0.001	0.000	0.000	0.000	0.000
67	A	91	SER	0	-0.002	-0.018	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	92	GLY	0	-0.014	0.000	30.841	0.001	0.001	0.000	0.000	0.000	0.000
69	A	93	PHE	0	-0.047	-0.034	26.647	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.001	-0.013	24.837	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	95	GLY	0	0.011	0.017	26.807	0.000	0.000	0.000	0.000	0.000	0.000
72	A	96	ILE	0	-0.016	0.001	21.378	0.000	0.000	0.000	0.000	0.000	0.000
73	A	97	GLN	0	-0.017	-0.010	23.523	0.000	0.000	0.000	0.000	0.000	0.000
74	A	98	GLY	0	-0.012	-0.017	22.949	0.004	0.004	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.067	-0.037	19.879	0.009	0.009	0.000	0.000	0.000	0.000
76	A	100	ALA	0	0.014	0.024	22.736	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	101	GLN	0	0.034	0.009	22.165	0.005	0.005	0.000	0.000	0.000	0.000
78	A	102	ASN	0	0.011	0.024	21.495	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.001	0.002	22.344	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	104	MET	0	0.030	0.026	23.861	0.004	0.004	0.000	0.000	0.000	0.000
81	A	105	SER	0	0.027	0.003	25.036	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	106	TRP	0	0.006	0.007	23.715	0.002	0.002	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.004	-0.006	28.174	0.001	0.001	0.000	0.000	0.000	0.000
84	A	108	SER	0	0.006	-0.005	29.974	0.001	0.001	0.000	0.000	0.000	0.000
85	A	109	SER	0	0.017	0.004	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.016	0.011	32.261	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.006	0.011	29.527	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	112	TYR	0	-0.025	-0.040	24.109	0.000	0.000	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.007	0.007	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	114	ASP	-1	-0.826	-0.912	19.440	-0.112	-0.112	0.000	0.000	0.000	0.000
91	A	115	PRO	0	-0.014	-0.012	18.994	0.002	0.002	0.000	0.000	0.000	0.000
92	A	116	SER	0	0.040	0.028	15.818	0.004	0.004	0.000	0.000	0.000	0.000
93	A	117	VAL	0	0.001	0.006	17.557	0.002	0.002	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.847	0.926	20.247	0.050	0.050	0.000	0.000	0.000	0.000
95	A	119	ILE	0	0.000	0.024	14.123	0.015	0.015	0.000	0.000	0.000	0.000
96	A	120	GLU	-1	-0.874	-0.950	18.262	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	121	PRO	0	0.024	0.021	19.481	0.011	0.011	0.000	0.000	0.000	0.000
98	A	122	THR	0	-0.043	-0.042	20.520	0.009	0.009	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.012	0.005	16.169	0.009	0.009	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.012	0.005	20.540	0.012	0.012	0.000	0.000	0.000	0.000
101	A	125	GLY	0	-0.014	-0.005	23.069	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	TRP	0	-0.045	-0.036	19.130	0.004	0.004	0.000	0.000	0.000	0.000
103	A	127	TRP	0	0.055	0.010	21.478	0.006	0.006	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.129	-0.059	24.445	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	GLY	0	0.048	0.019	27.791	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	ALA	0	0.038	0.014	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	131	LYS	1	0.917	0.964	29.705	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.898	0.940	30.667	0.001	0.001	0.000	0.000	0.000	0.000
109	A	133	ASN	0	-0.028	-0.001	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	GLY	0	0.002	0.027	33.694	0.000	0.000	0.000	0.000	0.000	0.000
111	A	135	VAL	0	-0.010	-0.011	30.462	0.001	0.001	0.000	0.000	0.000	0.000
112	A	136	GLY	0	0.022	0.008	33.964	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.032	0.013	35.422	0.002	0.002	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.881	-0.934	35.884	0.026	0.026	0.000	0.000	0.000	0.000
115	A	139	ASN	0	-0.031	-0.033	30.690	0.000	0.000	0.000	0.000	0.000	0.000
116	A	140	LYS	1	0.877	0.967	31.700	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	141	TYR	0	0.032	0.032	30.474	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	142	THR	0	0.050	0.011	33.224	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	GLY	0	-0.011	0.004	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	144	GLY	0	0.033	0.009	34.511	0.000	0.000	0.000	0.000	0.000	0.000
121	A	145	GLY	0	0.002	0.003	33.309	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.007	0.002	30.268	0.000	0.000	0.000	0.000	0.000	0.000
123	A	147	PHE	0	-0.024	-0.005	27.116	0.003	0.003	0.000	0.000	0.000	0.000
124	A	148	ALA	0	0.025	0.015	25.302	0.004	0.004	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.062	0.022	24.306	0.004	0.004	0.000	0.000	0.000	0.000
126	A	150	SER	0	-0.005	-0.020	24.553	0.006	0.006	0.000	0.000	0.000	0.000
127	A	151	ASN	0	-0.027	-0.027	22.357	0.010	0.010	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.064	-0.007	18.855	0.007	0.007	0.000	0.000	0.000	0.000
129	A	153	VAL	0	0.019	0.027	20.020	0.015	0.015	0.000	0.000	0.000	0.000
130	A	154	TYR	0	-0.043	-0.009	22.615	0.007	0.007	0.000	0.000	0.000	0.000
131	A	155	SER	0	0.016	0.003	21.945	0.012	0.012	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.915	-0.959	21.856	0.084	0.084	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.027	-0.022	18.093	0.005	0.005	0.000	0.000	0.000	0.000
134	A	158	THR	0	0.008	0.014	16.310	0.012	0.012	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.916	0.955	13.624	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.016	0.013	12.044	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.038	0.022	12.731	0.023	0.023	0.000	0.000	0.000	0.000
138	A	162	CYS	0	-0.039	0.001	13.274	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.078	0.039	13.902	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	164	TYR	0	-0.041	-0.037	15.215	0.028	0.028	0.000	0.000	0.000	0.000
141	A	165	LYS	1	0.882	0.941	18.983	0.027	0.027	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.040	0.017	21.727	0.004	0.004	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.034	0.014	27.876	0.002	0.002	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.002	0.004	29.467	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.894	0.954	28.587	0.015	0.015	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.015	0.010	21.386	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.000	0.012	24.043	0.004	0.004	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.030	0.001	18.676	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	174	SER	0	-0.060	-0.049	19.440	0.010	0.010	0.000	0.000	0.000	0.000
150	A	176	ILE	0	0.013	0.006	17.675	0.000	0.000	0.000	0.000	0.000	0.000
151	A	177	TYR	0	-0.001	-0.050	17.533	0.009	0.009	0.000	0.000	0.000	0.000
152	A	178	ASN	0	0.031	0.018	17.915	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	179	GLY	0	0.013	-0.003	20.354	0.002	0.002	0.000	0.000	0.000	0.000
154	A	180	VAL	0	-0.025	-0.007	23.079	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.037	0.017	26.076	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	TYR	0	-0.017	-0.011	26.649	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.018	-0.004	30.156	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	184	THR	0	0.009	-0.022	32.692	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ASN	0	0.006	0.004	35.952	0.001	0.001	0.000	0.000	0.000	0.000
160	A	186	GLN	0	-0.032	-0.001	29.342	0.001	0.001	0.000	0.000	0.000	0.000
161	A	187	PRO	0	-0.011	-0.010	31.421	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	188	MET	0	-0.026	-0.013	27.276	0.004	0.004	0.000	0.000	0.000	0.000
163	A	189	TRP	0	0.012	-0.011	26.140	0.008	0.008	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.911	-0.948	28.022	0.044	0.044	0.000	0.000	0.000	0.000
165	A	191	THR	0	0.037	0.012	29.526	0.004	0.004	0.000	0.000	0.000	0.000
166	A	192	GLY	0	-0.033	-0.014	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	193	GLN	0	-0.014	-0.007	28.659	0.001	0.001	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.021	0.032	23.955	0.004	0.004	0.000	0.000	0.000	0.000
169	A	195	CYS	0	-0.067	-0.032	19.125	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	196	GLN	0	-0.058	-0.043	24.031	0.000	0.000	0.000	0.000	0.000	0.000
171	A	197	THR	0	0.013	0.000	23.541	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.017	-0.008	22.493	0.003	0.003	0.000	0.000	0.000	0.000
173	A	199	ALA	0	-0.016	-0.013	23.088	0.000	0.000	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.821	-0.899	25.916	0.063	0.063	0.000	0.000	0.000	0.000
175	A	201	CYS	0	-0.064	-0.017	18.496	0.010	0.010	0.000	0.000	0.000	0.000
176	A	202	SER	0	0.022	0.005	25.010	0.000	0.000	0.000	0.000	0.000	0.000
177	A	203	THR	0	-0.041	-0.014	23.888	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	204	TYR	0	-0.007	-0.007	21.345	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	205	LYS	1	1.006	1.027	23.324	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	206	ASN	0	-0.024	-0.019	21.497	0.004	0.004	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.013	-0.001	19.442	0.017	0.017	0.000	0.000	0.000	0.000
182	A	208	GLY	0	0.015	0.015	18.143	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	210	GLU	-1	-0.872	-0.935	13.158	0.389	0.389	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.835	-0.899	17.392	0.080	0.080	0.000	0.000	0.000	0.000
185	A	212	GLY	0	0.038	0.016	19.712	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.034	-0.019	15.818	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.014	-0.002	14.615	0.015	0.015	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.870	0.955	16.145	-0.177	-0.177	0.000	0.000	0.000	0.000
189	A	217	GLY	0	0.048	0.033	14.984	0.041	0.041	0.000	0.000	0.000	0.000
190	A	218	PRO	0	-0.002	-0.022	14.482	0.006	0.006	0.000	0.000	0.000	0.000
191	A	219	ASP	-1	-0.933	-0.963	16.060	0.129	0.129	0.000	0.000	0.000	0.000
192	A	220	VAL	0	0.004	0.000	18.810	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	221	PRO	0	-0.035	-0.028	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.827	-0.890	23.572	0.053	0.053	0.000	0.000	0.000	0.000
195	A	223	THR	0	0.013	0.000	26.501	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	224	ASN	0	-0.007	-0.005	29.893	0.002	0.002	0.000	0.000	0.000	0.000
197	A	225	GLN	0	-0.038	-0.024	33.444	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	226	GLN	0	-0.080	-0.026	34.783	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	227	CYS	0	-0.006	-0.015	37.639	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	228	PRO	0	0.047	0.022	37.897	0.000	0.000	0.000	0.000	0.000	0.000
201	A	229	SER	0	-0.005	-0.002	38.985	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	ASN	0	-0.070	-0.020	38.989	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	231	THR	0	0.021	0.002	35.237	0.001	0.001	0.000	0.000	0.000	0.000
204	A	232	GLY	0	-0.003	-0.013	33.577	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	233	MET	0	-0.080	-0.024	33.100	0.003	0.003	0.000	0.000	0.000	0.000
206	A	234	THR	0	-0.018	-0.003	28.776	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	235	ASP	-1	-0.702	-0.867	31.465	0.030	0.030	0.000	0.000	0.000	0.000
208	A	236	SER	0	-0.007	0.016	27.391	0.000	0.000	0.000	0.000	0.000	0.000
209	A	237	VAL	0	0.024	0.001	29.369	0.000	0.000	0.000	0.000	0.000	0.000
210	A	238	ARG	1	0.719	0.831	31.424	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.837	-0.926	32.303	0.035	0.035	0.000	0.000	0.000	0.000
212	A	240	THR	0	-0.038	0.003	30.189	0.001	0.001	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.002	-0.005	32.785	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	242	LEU	0	0.008	0.010	36.066	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	243	SER	0	-0.048	-0.040	34.217	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	244	VAL	0	0.032	0.010	33.768	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	245	HIS	0	0.007	0.018	36.680	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	246	ASN	0	0.008	-0.012	40.125	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	247	GLU	-1	-0.938	-0.953	36.110	0.037	0.037	0.000	0.000	0.000	0.000
220	A	248	PHE	0	0.013	0.006	37.621	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	ARG	1	0.812	0.878	41.712	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	250	SER	0	-0.026	-0.023	42.810	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.041	-0.034	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	252	VAL	0	-0.003	-0.010	44.366	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	ALA	0	0.007	0.011	47.138	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ARG	1	0.857	0.925	42.992	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	255	GLY	0	-0.041	-0.010	49.346	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.048	-0.027	44.306	0.000	0.000	0.000	0.000	0.000	0.000
229	A	257	GLU	-1	-0.830	-0.893	42.424	0.027	0.027	0.000	0.000	0.000	0.000
230	A	258	PRO	0	0.020	0.008	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.747	-0.883	46.371	0.016	0.016	0.000	0.000	0.000	0.000
232	A	260	ALA	0	-0.012	-0.006	47.751	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	LEU	0	-0.096	-0.047	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	GLY	0	-0.044	-0.019	51.728	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	263	GLY	0	-0.043	-0.002	51.294	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	ASN	0	0.001	-0.010	47.640	0.001	0.001	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.027	0.027	49.385	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	266	PRO	0	-0.010	-0.006	51.173	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	LYS	1	0.949	0.981	52.384	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	268	ALA	0	0.026	0.026	51.800	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	269	ALA	0	-0.034	-0.018	53.641	0.000	0.000	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.851	0.886	54.732	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	271	MET	0	0.003	0.018	48.511	0.000	0.000	0.000	0.000	0.000	0.000
244	A	272	LEU	0	-0.013	0.015	50.254	0.000	0.000	0.000	0.000	0.000	0.000
245	A	273	LYS	1	0.953	0.985	42.350	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	274	MET	0	-0.047	-0.022	43.482	0.000	0.000	0.000	0.000	0.000	0.000
247	A	275	VAL	0	0.011	0.003	43.378	0.001	0.001	0.000	0.000	0.000	0.000
248	A	276	TYR	0	0.010	-0.033	38.037	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.842	-0.927	41.959	0.016	0.016	0.000	0.000	0.000	0.000
250	A	279	GLU	-1	-0.872	-0.926	43.187	0.015	0.015	0.000	0.000	0.000	0.000
251	A	280	VAL	0	-0.048	-0.018	44.543	0.000	0.000	0.000	0.000	0.000	0.000
252	A	281	GLU	-1	-0.732	-0.831	37.815	0.025	0.025	0.000	0.000	0.000	0.000
253	A	282	ALA	0	-0.024	0.004	41.850	0.000	0.000	0.000	0.000	0.000	0.000
254	A	283	SER	0	-0.075	-0.067	43.427	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	284	ALA	0	0.017	-0.003	41.534	0.000	0.000	0.000	0.000	0.000	0.000
256	A	285	ILE	0	-0.043	-0.018	38.480	0.000	0.000	0.000	0.000	0.000	0.000
257	A	286	ARG	1	0.921	0.971	40.918	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	287	HIS	0	0.000	0.004	43.888	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	288	GLY	0	0.024	0.002	39.769	0.000	0.000	0.000	0.000	0.000	0.000
260	A	289	ASN	0	-0.024	-0.043	38.589	0.001	0.001	0.000	0.000	0.000	0.000
261	A	290	LYS	1	0.951	0.992	40.273	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	291	CYS	0	-0.024	0.006	32.415	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	292	VAL	0	0.045	0.038	40.572	0.000	0.000	0.000	0.000	0.000	0.000
264	A	293	TYR	0	-0.016	-0.015	40.595	0.001	0.001	0.000	0.000	0.000	0.000
265	A	294	GLN	0	-0.022	-0.014	42.751	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.082	-0.065	45.496	0.001	0.001	0.000	0.000	0.000	0.000
267	A	296	SER	0	-0.020	-0.005	47.348	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	297	HIS	0	0.047	0.010	48.847	0.000	0.000	0.000	0.000	0.000	0.000
269	A	298	GLY	0	0.017	-0.002	51.994	0.000	0.000	0.000	0.000	0.000	0.000
270	A	299	GLU	-1	-0.931	-0.982	53.801	0.010	0.010	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.952	-0.967	50.342	0.012	0.012	0.000	0.000	0.000	0.000
272	A	301	ARG	1	0.746	0.886	48.376	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	302	PRO	0	0.028	0.017	50.910	0.000	0.000	0.000	0.000	0.000	0.000
274	A	303	GLY	0	-0.024	-0.019	53.554	0.000	0.000	0.000	0.000	0.000	0.000
275	A	304	LEU	0	-0.017	0.005	48.236	0.001	0.001	0.000	0.000	0.000	0.000
276	A	305	GLY	0	0.012	0.010	49.711	0.000	0.000	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.797	-0.901	45.192	0.017	0.017	0.000	0.000	0.000	0.000
278	A	307	ASN	0	-0.029	-0.003	42.547	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	308	ILE	0	0.002	0.015	41.278	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	TYR	0	0.003	-0.028	32.662	0.000	0.000	0.000	0.000	0.000	0.000
281	A	310	LYS	1	0.926	0.980	36.128	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	311	THR	0	-0.020	-0.003	31.101	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	312	SER	0	0.044	0.005	32.343	0.000	0.000	0.000	0.000	0.000	0.000
284	A	313	VAL	0	0.007	0.033	26.405	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.071	0.052	28.400	0.001	0.001	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.961	0.963	26.057	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	316	PHE	0	-0.010	0.006	25.380	0.006	0.006	0.000	0.000	0.000	0.000
288	A	317	ASP	-1	-0.829	-0.924	23.350	0.071	0.071	0.000	0.000	0.000	0.000
289	A	318	LYS	1	0.982	0.988	25.516	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	319	ASN	0	0.035	0.006	25.785	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	320	LYS	1	0.953	0.984	21.364	-0.097	-0.097	0.000	0.000	0.000	0.000
292	A	321	ALA	0	-0.039	-0.035	27.656	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.026	0.026	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	323	LYS	1	0.968	0.994	29.518	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	324	GLN	0	0.029	0.016	29.927	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	325	ALA	0	-0.018	0.011	32.826	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	326	SER	0	0.042	0.001	35.708	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	327	GLN	0	0.000	0.001	32.151	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.033	-0.010	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	329	TRP	0	-0.021	-0.036	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.022	-0.013	40.232	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	331	ASN	0	-0.003	-0.012	37.092	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	332	GLU	-1	-0.712	-0.827	41.563	0.018	0.018	0.000	0.000	0.000	0.000
304	A	333	LEU	0	-0.029	0.011	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	334	LYS	1	0.916	0.937	40.001	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	335	GLU	-1	-0.968	-0.984	40.522	0.021	0.021	0.000	0.000	0.000	0.000
307	A	336	TYR	0	-0.011	-0.010	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	337	GLY	0	0.047	0.038	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	338	VAL	0	-0.057	-0.029	50.356	0.000	0.000	0.000	0.000	0.000	0.000
310	A	339	GLY	0	0.024	0.007	53.072	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	340	PRO	0	0.029	0.006	55.360	0.000	0.000	0.000	0.000	0.000	0.000
312	A	341	SER	0	-0.013	-0.010	57.236	0.000	0.000	0.000	0.000	0.000	0.000
313	A	342	ASN	0	0.025	-0.009	53.874	0.000	0.000	0.000	0.000	0.000	0.000
314	A	343	VAL	0	-0.009	0.009	56.346	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	LEU	0	0.042	0.033	53.633	0.000	0.000	0.000	0.000	0.000	0.000
316	A	345	THR	0	0.017	0.009	56.716	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	THR	0	0.046	0.000	57.807	0.000	0.000	0.000	0.000	0.000	0.000
318	A	347	ALA	0	0.009	0.006	58.974	0.000	0.000	0.000	0.000	0.000	0.000
319	A	348	LEU	0	-0.012	0.000	54.519	0.000	0.000	0.000	0.000	0.000	0.000
320	A	349	TRP	0	-0.004	0.011	52.116	0.001	0.001	0.000	0.000	0.000	0.000
321	A	350	ASN	0	-0.041	-0.030	54.360	0.000	0.000	0.000	0.000	0.000	0.000
322	A	351	ARG	1	0.808	0.909	51.911	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	352	PRO	0	0.031	0.001	53.443	0.000	0.000	0.000	0.000	0.000	0.000
324	A	353	ASN	0	-0.059	-0.024	48.633	0.000	0.000	0.000	0.000	0.000	0.000
325	A	354	MET	0	0.010	0.016	48.355	0.001	0.001	0.000	0.000	0.000	0.000
326	A	355	GLN	0	-0.030	-0.003	46.789	0.000	0.000	0.000	0.000	0.000	0.000
327	A	356	ILE	0	0.039	0.015	47.660	0.001	0.001	0.000	0.000	0.000	0.000
328	A	357	GLY	0	0.023	0.010	48.907	0.000	0.000	0.000	0.000	0.000	0.000
329	A	358	HIS	1	0.800	0.880	43.851	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	359	TYR	0	0.082	0.045	45.058	0.000	0.000	0.000	0.000	0.000	0.000
331	A	360	THR	0	-0.031	-0.023	45.983	0.000	0.000	0.000	0.000	0.000	0.000
332	A	361	GLN	0	0.033	0.022	47.054	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	362	MET	0	-0.036	0.000	40.128	0.000	0.000	0.000	0.000	0.000	0.000
334	A	363	ALA	0	-0.010	0.016	45.511	0.000	0.000	0.000	0.000	0.000	0.000
335	A	364	TRP	0	0.024	0.031	47.929	0.000	0.000	0.000	0.000	0.000	0.000
336	A	365	ASP	-1	-0.796	-0.885	50.333	0.015	0.015	0.000	0.000	0.000	0.000
337	A	366	THR	0	-0.005	-0.018	52.182	0.000	0.000	0.000	0.000	0.000	0.000
338	A	367	THR	0	-0.018	-0.005	47.985	0.000	0.000	0.000	0.000	0.000	0.000
339	A	368	TYR	0	-0.018	-0.015	47.924	0.000	0.000	0.000	0.000	0.000	0.000
340	A	369	LYS	1	0.963	1.001	46.297	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	370	LEU	0	0.031	0.020	39.689	0.000	0.000	0.000	0.000	0.000	0.000
342	A	371	GLY	0	0.051	0.022	41.140	0.000	0.000	0.000	0.000	0.000	0.000
343	A	372	CYS	0	-0.056	-0.012	37.617	0.001	0.001	0.000	0.000	0.000	0.000
344	A	373	ALA	0	0.031	0.001	36.725	0.000	0.000	0.000	0.000	0.000	0.000
345	A	374	VAL	0	0.031	0.016	31.333	0.000	0.000	0.000	0.000	0.000	0.000
346	A	375	VAL	0	-0.027	-0.013	33.460	0.001	0.001	0.000	0.000	0.000	0.000
347	A	376	PHE	0	-0.055	-0.033	27.367	0.000	0.000	0.000	0.000	0.000	0.000
348	A	378	ASN	0	-0.053	-0.042	33.333	0.001	0.001	0.000	0.000	0.000	0.000
349	A	379	ASP	-1	-0.866	-0.927	34.169	0.015	0.015	0.000	0.000	0.000	0.000
350	A	380	PHE	0	-0.047	-0.025	33.464	0.000	0.000	0.000	0.000	0.000	0.000
351	A	381	THR	0	-0.067	-0.040	30.337	0.000	0.000	0.000	0.000	0.000	0.000
352	A	382	PHE	0	-0.018	-0.010	32.863	0.000	0.000	0.000	0.000	0.000	0.000
353	A	383	GLY	0	0.008	0.005	35.665	0.001	0.001	0.000	0.000	0.000	0.000
354	A	384	VAL	0	0.002	0.003	36.791	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	386	GLN	0	0.050	0.040	41.527	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	387	TYR	0	-0.028	-0.045	42.146	0.001	0.001	0.000	0.000	0.000	0.000
357	A	388	GLY	0	0.058	0.066	47.233	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	389	PRO	0	-0.025	-0.038	49.919	0.001	0.001	0.000	0.000	0.000	0.000
359	A	390	GLY	0	0.042	0.024	50.939	0.000	0.000	0.000	0.000	0.000	0.000
360	A	391	GLY	0	-0.045	-0.037	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	392	ASN	0	-0.018	-0.016	50.129	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	TYR	0	-0.001	0.007	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	394	MET	0	-0.003	-0.009	57.220	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	GLY	0	-0.021	-0.008	59.328	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	HIS	0	-0.057	-0.037	58.093	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	397	VAL	0	-0.013	-0.013	57.766	0.000	0.000	0.000	0.000	0.000	0.000
367	A	398	ILE	0	0.014	0.029	51.003	0.000	0.000	0.000	0.000	0.000	0.000
368	A	399	TYR	0	-0.016	-0.027	50.475	0.000	0.000	0.000	0.000	0.000	0.000
369	A	400	THR	0	-0.035	-0.016	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	401	MET	0	-0.004	0.015	56.298	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	GLY	0	-0.018	-0.017	56.805	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	403	GLN	0	-0.013	-0.011	56.117	0.001	0.001	0.000	0.000	0.000	0.000
373	A	404	PRO	0	0.077	0.037	51.736	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	CYS	0	-0.030	-0.052	50.630	0.001	0.001	0.000	0.000	0.000	0.000
375	A	406	SER	0	-0.024	-0.007	54.884	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	407	GLN	0	-0.003	-0.005	57.736	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	408	CYS	0	-0.090	-0.007	48.832	0.000	0.000	0.000	0.000	0.000	0.000
378	A	409	SER	0	0.008	0.004	57.051	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	PRO	0	0.028	-0.001	58.335	0.000	0.000	0.000	0.000	0.000	0.000
380	A	411	GLY	0	0.012	0.020	58.759	0.000	0.000	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.051	-0.008	53.929	0.000	0.000	0.000	0.000	0.000	0.000
382	A	413	THR	0	-0.003	0.002	51.032	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	SER	0	0.057	0.046	47.030	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	416	VAL	0	0.043	0.008	49.570	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	THR	0	-0.040	-0.023	45.783	0.000	0.000	0.000	0.000	0.000	0.000
386	A	418	GLU	-1	-0.902	-0.940	43.596	0.025	0.025	0.000	0.000	0.000	0.000
387	A	419	GLY	0	-0.010	-0.011	46.113	0.000	0.000	0.000	0.000	0.000	0.000
388	A	420	LEU	0	-0.026	-0.017	44.375	0.000	0.000	0.000	0.000	0.000	0.000
389	A	422	SER	0	0.040	0.018	47.925	0.001	0.001	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.026	0.001	50.095	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	424	PRO	0	-0.004	0.016	46.775	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:SER)