FMO DATABASE

FMODB ID: LNQ99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6439056.788624
FMO2-HF: Nuclear repulsion	6280553.187441
FMO2-HF: Total energy	-158503.601184
FMO2-MP2: Total energy	-158944.432351

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.
-1.554	0.648	-0.009	-1.046	-1.147	-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 : 0.025 / q_NPA : -0.005

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	0.018	0.010	3.377	0.356	2.333	-0.006	-1.032	-0.939	-0.001
4	A	27	CYS	0	-0.039	-0.014	4.579	1.191	1.327	-0.002	-0.013	-0.121	0.000
5	A	28	SER	0	0.054	0.019	8.086	-0.155	-0.155	0.000	0.000	0.000	0.000
6	A	29	ASN	0	-0.070	-0.029	10.579	0.197	0.197	0.000	0.000	0.000	0.000
7	A	30	SER	0	0.024	0.011	11.362	-0.205	-0.205	0.000	0.000	0.000	0.000
8	A	31	GLY	0	-0.036	-0.011	13.782	0.054	0.054	0.000	0.000	0.000	0.000
9	A	32	ILE	0	-0.066	-0.028	11.083	0.094	0.094	0.000	0.000	0.000	0.000
10	A	33	THR	0	0.010	-0.018	10.625	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	34	ASP	-1	-0.796	-0.911	5.160	-4.031	-4.031	0.000	0.000	0.000	0.000
12	A	35	SER	0	0.023	0.014	6.795	0.041	0.041	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.770	-0.858	9.178	-0.603	-0.603	0.000	0.000	0.000	0.000
14	A	37	ARG	1	0.724	0.824	6.618	2.314	2.314	0.000	0.000	0.000	0.000
15	A	38	GLN	0	-0.035	-0.035	4.900	-0.353	-0.264	-0.001	-0.001	-0.087	0.000
16	A	39	ALA	0	0.008	0.012	7.578	0.248	0.248	0.000	0.000	0.000	0.000
17	A	40	PHE	0	0.032	-0.015	11.182	0.144	0.144	0.000	0.000	0.000	0.000
18	A	41	LEU	0	-0.019	0.004	6.771	0.144	0.144	0.000	0.000	0.000	0.000
19	A	42	ASP	-1	-0.833	-0.912	9.454	-0.219	-0.219	0.000	0.000	0.000	0.000
20	A	43	PHE	0	-0.020	0.009	11.534	0.064	0.064	0.000	0.000	0.000	0.000
21	A	44	HIS	0	0.031	0.007	14.069	0.061	0.061	0.000	0.000	0.000	0.000
22	A	45	ASN	0	0.016	0.003	10.742	0.033	0.033	0.000	0.000	0.000	0.000
23	A	46	ASN	0	-0.022	-0.023	13.324	0.057	0.057	0.000	0.000	0.000	0.000
24	A	47	ALA	0	0.011	0.020	16.502	0.014	0.014	0.000	0.000	0.000	0.000
25	A	48	ARG	1	0.805	0.874	16.688	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	49	ARG	1	0.877	0.939	14.153	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.855	0.908	19.556	0.058	0.058	0.000	0.000	0.000	0.000
28	A	51	VAL	0	-0.003	0.001	22.404	0.003	0.003	0.000	0.000	0.000	0.000
29	A	52	ALA	0	0.024	0.014	21.865	0.004	0.004	0.000	0.000	0.000	0.000
30	A	53	LYS	1	0.786	0.867	21.295	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	54	GLY	0	0.027	0.027	25.523	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	55	LEU	0	-0.034	-0.018	24.097	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.803	-0.861	24.531	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	57	ASP	-1	-0.816	-0.876	26.636	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	58	SER	0	0.013	-0.004	29.237	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	59	ASN	0	-0.010	-0.014	32.052	0.002	0.002	0.000	0.000	0.000	0.000
37	A	60	SER	0	-0.011	-0.004	34.814	0.000	0.000	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.005	0.008	34.923	0.004	0.004	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.786	0.891	28.954	0.024	0.024	0.000	0.000	0.000	0.000
40	A	63	LEU	0	-0.021	-0.012	27.011	0.001	0.001	0.000	0.000	0.000	0.000
41	A	64	ASN	0	-0.030	-0.022	30.137	0.004	0.004	0.000	0.000	0.000	0.000
42	A	65	PRO	0	0.016	0.018	27.702	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.010	-0.006	24.757	0.000	0.000	0.000	0.000	0.000	0.000
44	A	67	LYS	1	0.863	0.935	25.234	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	68	ASN	0	-0.029	-0.056	23.980	0.005	0.005	0.000	0.000	0.000	0.000
46	A	69	MET	0	0.001	0.018	20.257	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	70	TYR	0	-0.049	-0.034	17.817	0.009	0.009	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.810	0.895	9.570	-0.545	-0.545	0.000	0.000	0.000	0.000
49	A	72	LEU	0	-0.042	-0.013	13.178	0.020	0.020	0.000	0.000	0.000	0.000
50	A	73	SER	0	0.008	0.002	9.778	0.118	0.118	0.000	0.000	0.000	0.000
51	A	74	TRP	0	0.027	-0.021	7.205	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.793	-0.885	9.174	0.028	0.028	0.000	0.000	0.000	0.000
53	A	77	ALA	0	0.018	0.019	11.373	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	78	MET	0	-0.092	-0.046	14.326	0.035	0.035	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.711	-0.823	10.098	-1.242	-1.242	0.000	0.000	0.000	0.000
56	A	80	GLN	0	-0.047	-0.031	13.971	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	81	GLN	0	0.062	0.040	15.998	0.058	0.058	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.015	-0.006	16.990	0.033	0.033	0.000	0.000	0.000	0.000
59	A	83	GLN	0	-0.003	-0.013	16.333	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.844	-0.913	18.491	-0.326	-0.326	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.019	-0.008	21.493	0.023	0.023	0.000	0.000	0.000	0.000
62	A	86	ILE	0	-0.037	-0.013	19.308	0.024	0.024	0.000	0.000	0.000	0.000
63	A	87	GLN	0	-0.001	-0.007	20.474	0.011	0.011	0.000	0.000	0.000	0.000
64	A	88	SER	0	0.003	0.003	24.379	0.000	0.000	0.000	0.000	0.000	0.000
65	A	89	CYS	0	-0.091	-0.046	24.045	0.003	0.003	0.000	0.000	0.000	0.000
66	A	90	PRO	0	0.045	0.044	25.900	0.014	0.014	0.000	0.000	0.000	0.000
67	A	91	SER	0	-0.014	-0.015	28.426	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	92	GLY	0	0.013	0.009	29.579	0.008	0.008	0.000	0.000	0.000	0.000
69	A	93	PHE	0	-0.046	-0.030	25.942	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	94	ALA	0	0.007	-0.008	24.268	0.005	0.005	0.000	0.000	0.000	0.000
71	A	95	GLY	0	-0.005	0.006	26.396	0.002	0.002	0.000	0.000	0.000	0.000
72	A	96	ILE	0	-0.035	-0.007	20.911	0.006	0.006	0.000	0.000	0.000	0.000
73	A	97	GLN	0	0.016	0.005	23.533	0.027	0.027	0.000	0.000	0.000	0.000
74	A	98	GLY	0	0.019	0.002	22.864	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.076	-0.037	19.507	0.012	0.012	0.000	0.000	0.000	0.000
76	A	100	ALA	0	0.034	0.038	22.317	0.000	0.000	0.000	0.000	0.000	0.000
77	A	101	GLN	0	0.026	-0.014	21.616	0.002	0.002	0.000	0.000	0.000	0.000
78	A	102	ASN	0	-0.017	0.016	20.933	0.026	0.026	0.000	0.000	0.000	0.000
79	A	103	THR	0	0.010	0.006	21.739	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	104	MET	0	0.034	0.042	23.319	0.021	0.021	0.000	0.000	0.000	0.000
81	A	105	SER	0	0.018	-0.001	24.613	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	106	TRP	0	0.028	0.021	23.150	0.026	0.026	0.000	0.000	0.000	0.000
83	A	107	SER	0	-0.023	-0.037	27.706	0.001	0.001	0.000	0.000	0.000	0.000
84	A	108	SER	0	-0.018	0.009	29.679	0.007	0.007	0.000	0.000	0.000	0.000
85	A	109	SER	0	0.023	0.006	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	110	GLY	0	0.021	0.020	32.349	0.004	0.004	0.000	0.000	0.000	0.000
87	A	111	GLY	0	-0.027	-0.005	29.472	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	112	TYR	0	-0.041	-0.060	24.024	0.005	0.005	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.006	0.006	24.221	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	114	ASP	-1	-0.791	-0.871	19.204	-0.413	-0.413	0.000	0.000	0.000	0.000
91	A	115	PRO	0	-0.012	-0.012	18.274	0.027	0.027	0.000	0.000	0.000	0.000
92	A	116	SER	0	0.007	-0.006	15.591	0.012	0.012	0.000	0.000	0.000	0.000
93	A	117	VAL	0	-0.009	-0.006	17.298	0.014	0.014	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.864	0.938	19.878	0.236	0.236	0.000	0.000	0.000	0.000
95	A	119	ILE	0	-0.005	0.023	13.865	0.031	0.031	0.000	0.000	0.000	0.000
96	A	120	GLU	-1	-0.830	-0.900	17.842	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	121	PRO	0	0.028	0.023	19.033	0.022	0.022	0.000	0.000	0.000	0.000
98	A	122	THR	0	-0.067	-0.041	20.202	0.024	0.024	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.016	-0.001	15.751	0.020	0.020	0.000	0.000	0.000	0.000
100	A	124	SER	0	0.002	-0.032	20.161	0.028	0.028	0.000	0.000	0.000	0.000
101	A	125	GLY	0	0.005	0.007	22.591	0.019	0.019	0.000	0.000	0.000	0.000
102	A	126	TRP	0	-0.043	-0.044	18.640	0.014	0.014	0.000	0.000	0.000	0.000
103	A	127	TRP	0	0.019	-0.019	21.298	0.012	0.012	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.073	-0.043	24.137	0.016	0.016	0.000	0.000	0.000	0.000
105	A	129	GLY	0	0.036	0.024	27.365	0.006	0.006	0.000	0.000	0.000	0.000
106	A	130	ALA	0	0.049	0.025	27.923	0.006	0.006	0.000	0.000	0.000	0.000
107	A	131	LYS	1	0.832	0.897	29.066	0.062	0.062	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.878	0.934	29.903	0.091	0.091	0.000	0.000	0.000	0.000
109	A	133	ASN	0	-0.021	-0.019	32.432	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	GLY	0	0.002	0.030	33.403	0.004	0.004	0.000	0.000	0.000	0.000
111	A	135	VAL	0	-0.032	-0.033	30.121	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	136	GLY	0	0.023	0.023	33.617	0.002	0.002	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.021	0.002	34.821	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.828	-0.904	35.620	0.003	0.003	0.000	0.000	0.000	0.000
115	A	139	ASN	0	-0.031	-0.030	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	140	LYS	1	0.846	0.924	31.196	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	TYR	0	0.038	0.038	30.294	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	142	THR	0	0.022	-0.003	32.687	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.027	0.020	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	GLY	0	-0.001	-0.006	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	145	GLY	0	0.020	0.015	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.021	-0.010	29.728	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	147	PHE	0	-0.016	0.001	26.509	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	ALA	0	0.035	0.035	24.411	0.002	0.002	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.069	0.026	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	SER	0	-0.011	-0.026	23.913	0.008	0.008	0.000	0.000	0.000	0.000
127	A	151	ASN	0	-0.012	-0.024	22.022	0.023	0.023	0.000	0.000	0.000	0.000
128	A	152	MET	0	-0.099	-0.017	18.801	0.008	0.008	0.000	0.000	0.000	0.000
129	A	153	VAL	0	0.005	0.009	19.618	0.014	0.014	0.000	0.000	0.000	0.000
130	A	154	TYR	0	-0.045	-0.033	22.261	0.011	0.011	0.000	0.000	0.000	0.000
131	A	155	SER	0	0.037	0.022	21.592	0.004	0.004	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.812	-0.892	21.449	0.061	0.061	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.017	0.002	17.763	0.013	0.013	0.000	0.000	0.000	0.000
134	A	158	THR	0	0.011	0.002	16.385	0.012	0.012	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.835	0.905	13.424	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	160	LEU	0	0.009	0.009	11.752	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.032	0.024	12.064	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	162	CYS	0	-0.074	-0.018	12.824	0.025	0.025	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.059	0.033	13.531	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	164	TYR	0	-0.022	-0.028	14.781	0.092	0.092	0.000	0.000	0.000	0.000
141	A	165	LYS	1	0.873	0.936	18.630	0.270	0.270	0.000	0.000	0.000	0.000
142	A	166	VAL	0	0.050	0.028	21.554	0.027	0.027	0.000	0.000	0.000	0.000
143	A	168	GLY	0	0.037	0.019	27.571	0.016	0.016	0.000	0.000	0.000	0.000
144	A	169	THR	0	0.026	0.013	28.914	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.861	0.925	28.258	0.174	0.174	0.000	0.000	0.000	0.000
146	A	171	LEU	0	-0.004	0.002	21.154	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	172	ALA	0	-0.011	0.017	23.732	0.015	0.015	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.035	0.000	18.469	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	174	SER	0	-0.054	-0.045	18.995	0.039	0.039	0.000	0.000	0.000	0.000
150	A	176	ILE	0	0.014	0.007	17.006	0.031	0.031	0.000	0.000	0.000	0.000
151	A	177	TYR	0	0.019	-0.021	16.814	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	178	ASN	0	0.048	0.028	18.109	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	179	GLY	0	0.014	-0.002	19.830	0.022	0.022	0.000	0.000	0.000	0.000
154	A	180	VAL	0	-0.018	-0.007	22.699	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.059	0.034	25.472	0.009	0.009	0.000	0.000	0.000	0.000
156	A	182	TYR	0	-0.034	-0.020	26.236	0.002	0.002	0.000	0.000	0.000	0.000
157	A	183	ILE	0	-0.024	-0.009	29.719	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	184	THR	0	0.017	-0.014	32.163	0.001	0.001	0.000	0.000	0.000	0.000
159	A	185	ASN	0	-0.046	-0.031	35.434	0.002	0.002	0.000	0.000	0.000	0.000
160	A	186	GLN	0	0.001	0.013	28.509	0.008	0.008	0.000	0.000	0.000	0.000
161	A	187	PRO	0	-0.016	-0.003	31.048	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	188	MET	0	-0.026	-0.021	26.963	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	189	TRP	0	0.024	-0.012	25.679	0.000	0.000	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.768	-0.850	27.478	0.046	0.046	0.000	0.000	0.000	0.000
165	A	191	THR	0	0.031	0.012	29.022	0.003	0.003	0.000	0.000	0.000	0.000
166	A	192	GLY	0	-0.036	-0.021	30.256	0.003	0.003	0.000	0.000	0.000	0.000
167	A	193	GLN	0	-0.043	-0.015	28.363	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	194	ALA	0	0.026	0.030	23.660	0.006	0.006	0.000	0.000	0.000	0.000
169	A	195	CYS	0	-0.082	-0.027	18.594	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	196	GLN	0	-0.037	-0.034	23.629	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	197	THR	0	-0.059	-0.034	23.086	0.013	0.013	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.036	-0.001	22.023	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	ALA	0	-0.013	-0.002	22.737	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.813	-0.891	25.367	0.100	0.100	0.000	0.000	0.000	0.000
175	A	201	CYS	0	-0.052	-0.008	18.139	0.016	0.016	0.000	0.000	0.000	0.000
176	A	202	SER	0	0.060	0.034	24.584	0.006	0.006	0.000	0.000	0.000	0.000
177	A	203	THR	0	-0.044	-0.015	23.941	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	TYR	0	-0.019	-0.019	21.238	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	205	LYS	1	0.955	0.981	23.212	-0.090	-0.090	0.000	0.000	0.000	0.000
180	A	206	ASN	0	-0.002	-0.005	21.692	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.012	0.013	19.668	0.031	0.031	0.000	0.000	0.000	0.000
182	A	208	GLY	0	0.011	0.006	18.198	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	210	GLU	-1	-0.768	-0.863	12.249	0.436	0.436	0.000	0.000	0.000	0.000
184	A	211	ASP	-1	-0.808	-0.881	16.832	0.041	0.041	0.000	0.000	0.000	0.000
185	A	212	GLY	0	0.039	0.016	19.322	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	213	LEU	0	0.003	-0.006	15.321	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	215	THR	0	0.003	-0.007	14.469	0.001	0.001	0.000	0.000	0.000	0.000
188	A	216	LYS	1	0.821	0.896	15.848	-0.214	-0.214	0.000	0.000	0.000	0.000
189	A	217	GLY	0	0.055	0.042	15.298	0.062	0.062	0.000	0.000	0.000	0.000
190	A	218	PRO	0	-0.023	-0.037	14.636	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	219	ASP	-1	-0.851	-0.903	16.496	0.163	0.163	0.000	0.000	0.000	0.000
192	A	220	VAL	0	0.007	0.012	19.093	0.011	0.011	0.000	0.000	0.000	0.000
193	A	221	PRO	0	-0.018	-0.020	21.890	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	222	GLU	-1	-0.772	-0.831	23.882	0.069	0.069	0.000	0.000	0.000	0.000
195	A	223	THR	0	-0.048	-0.045	26.717	0.002	0.002	0.000	0.000	0.000	0.000
196	A	224	ASN	0	0.015	-0.002	30.288	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	225	GLN	0	-0.014	-0.012	33.878	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	226	GLN	0	-0.076	-0.050	35.380	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	227	CYS	0	0.007	-0.003	37.819	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	228	PRO	0	0.034	0.019	37.995	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	229	SER	0	-0.024	-0.009	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	230	ASN	0	-0.062	-0.026	39.139	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	231	THR	0	0.011	-0.006	35.235	0.003	0.003	0.000	0.000	0.000	0.000
204	A	232	GLY	0	0.017	0.006	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	233	MET	0	-0.093	-0.021	33.401	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	234	THR	0	-0.009	-0.021	29.211	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	235	ASP	-1	-0.717	-0.837	31.808	0.057	0.057	0.000	0.000	0.000	0.000
208	A	236	SER	0	-0.011	-0.024	27.727	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	237	VAL	0	0.029	0.018	29.862	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	238	ARG	1	0.735	0.845	31.910	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	239	ASP	-1	-0.800	-0.895	32.709	0.058	0.058	0.000	0.000	0.000	0.000
212	A	240	THR	0	-0.073	-0.022	30.522	0.001	0.001	0.000	0.000	0.000	0.000
213	A	241	PHE	0	-0.012	-0.011	32.903	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	242	LEU	0	0.004	0.004	36.248	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	243	SER	0	-0.033	-0.028	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	244	VAL	0	0.039	0.021	34.052	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	245	HIS	0	0.020	0.023	37.050	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	246	ASN	0	-0.028	-0.022	40.360	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	247	GLU	-1	-0.916	-0.961	35.972	0.049	0.049	0.000	0.000	0.000	0.000
220	A	248	PHE	0	0.013	-0.002	37.180	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	249	ARG	1	0.813	0.882	41.716	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	250	SER	0	-0.014	-0.028	43.022	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.047	-0.041	42.027	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	VAL	0	0.006	-0.002	44.150	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	253	ALA	0	0.015	0.016	47.150	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	254	ARG	1	0.838	0.905	42.477	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	255	GLY	0	-0.032	-0.011	48.958	0.000	0.000	0.000	0.000	0.000	0.000
228	A	256	LEU	0	-0.044	-0.015	43.844	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	257	GLU	-1	-0.775	-0.852	41.876	0.018	0.018	0.000	0.000	0.000	0.000
230	A	258	PRO	0	0.031	0.012	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	259	ASP	-1	-0.761	-0.892	45.895	0.003	0.003	0.000	0.000	0.000	0.000
232	A	260	ALA	0	-0.006	-0.009	46.969	0.000	0.000	0.000	0.000	0.000	0.000
233	A	261	LEU	0	-0.075	-0.034	48.670	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	262	GLY	0	-0.044	-0.029	51.539	0.000	0.000	0.000	0.000	0.000	0.000
235	A	263	GLY	0	-0.022	0.014	50.099	0.001	0.001	0.000	0.000	0.000	0.000
236	A	264	ASN	0	-0.049	-0.034	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	265	ALA	0	0.015	0.027	48.871	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	266	PRO	0	-0.011	-0.001	50.611	0.001	0.001	0.000	0.000	0.000	0.000
239	A	267	LYS	1	0.910	0.978	51.880	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	268	ALA	0	0.025	0.011	51.850	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	269	ALA	0	-0.033	-0.004	53.494	0.002	0.002	0.000	0.000	0.000	0.000
242	A	270	LYS	1	0.855	0.901	55.011	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	271	MET	0	-0.012	0.013	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	LEU	0	-0.026	0.008	50.649	0.002	0.002	0.000	0.000	0.000	0.000
245	A	273	LYS	1	0.828	0.897	43.544	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	274	MET	0	-0.047	-0.008	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	275	VAL	0	0.002	0.000	43.482	0.003	0.003	0.000	0.000	0.000	0.000
248	A	276	TYR	0	0.024	-0.028	38.362	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.799	-0.889	42.315	0.023	0.023	0.000	0.000	0.000	0.000
250	A	279	GLU	-1	-0.862	-0.920	43.517	0.018	0.018	0.000	0.000	0.000	0.000
251	A	280	VAL	0	-0.045	-0.022	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	281	GLU	-1	-0.732	-0.811	38.061	0.028	0.028	0.000	0.000	0.000	0.000
253	A	282	ALA	0	-0.003	0.003	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	283	SER	0	-0.064	-0.046	43.792	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	284	ALA	0	0.000	0.005	41.600	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	285	ILE	0	-0.023	-0.018	38.439	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	286	ARG	1	0.850	0.934	41.275	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	287	HIS	0	0.008	0.000	44.340	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	288	GLY	0	0.034	0.008	39.989	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	289	ASN	0	-0.018	-0.033	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	290	LYS	1	0.809	0.913	40.574	0.003	0.003	0.000	0.000	0.000	0.000
262	A	291	CYS	0	-0.027	-0.003	32.572	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	292	VAL	0	0.022	0.024	40.747	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	293	TYR	0	0.021	0.003	40.116	0.002	0.002	0.000	0.000	0.000	0.000
265	A	294	GLN	0	-0.025	-0.012	42.950	0.000	0.000	0.000	0.000	0.000	0.000
266	A	295	HIS	0	-0.025	-0.025	45.552	0.000	0.000	0.000	0.000	0.000	0.000
267	A	296	SER	0	-0.025	-0.029	47.690	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	297	HIS	0	0.009	-0.024	49.180	0.000	0.000	0.000	0.000	0.000	0.000
269	A	298	GLY	0	0.027	0.008	52.499	0.001	0.001	0.000	0.000	0.000	0.000
270	A	299	GLU	-1	-0.887	-0.942	54.227	0.000	0.000	0.000	0.000	0.000	0.000
271	A	300	ASP	-1	-0.877	-0.923	49.687	0.000	0.000	0.000	0.000	0.000	0.000
272	A	301	ARG	1	0.780	0.891	48.772	0.000	0.000	0.000	0.000	0.000	0.000
273	A	302	PRO	0	0.024	0.017	51.229	0.000	0.000	0.000	0.000	0.000	0.000
274	A	303	GLY	0	-0.012	-0.005	54.092	0.001	0.001	0.000	0.000	0.000	0.000
275	A	304	LEU	0	-0.006	0.004	48.336	0.002	0.002	0.000	0.000	0.000	0.000
276	A	305	GLY	0	0.015	0.025	50.242	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	306	GLU	-1	-0.783	-0.866	45.437	0.001	0.001	0.000	0.000	0.000	0.000
278	A	307	ASN	0	-0.023	-0.002	42.612	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	308	ILE	0	-0.001	0.004	41.448	0.001	0.001	0.000	0.000	0.000	0.000
280	A	309	TYR	0	0.006	-0.006	31.937	0.000	0.000	0.000	0.000	0.000	0.000
281	A	310	LYS	1	0.876	0.948	35.759	0.026	0.026	0.000	0.000	0.000	0.000
282	A	311	THR	0	0.007	0.016	30.360	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	312	SER	0	0.035	0.004	31.942	0.002	0.002	0.000	0.000	0.000	0.000
284	A	313	VAL	0	-0.009	0.029	25.903	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	314	LEU	0	0.081	0.058	28.876	0.010	0.010	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.870	0.916	26.374	0.057	0.057	0.000	0.000	0.000	0.000
287	A	316	PHE	0	0.000	0.006	24.620	0.002	0.002	0.000	0.000	0.000	0.000
288	A	317	ASP	-1	-0.798	-0.899	23.653	0.056	0.056	0.000	0.000	0.000	0.000
289	A	318	LYS	1	0.929	0.949	25.742	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	319	ASN	0	0.029	0.021	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	320	LYS	1	0.843	0.918	22.078	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	321	ALA	0	-0.005	-0.001	28.064	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.034	0.020	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	323	LYS	1	0.871	0.943	28.090	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	324	GLN	0	-0.006	0.008	29.588	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	325	ALA	0	0.000	0.002	32.672	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	326	SER	0	0.015	-0.010	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	327	GLN	0	0.015	0.002	31.554	0.005	0.005	0.000	0.000	0.000	0.000
299	A	328	LEU	0	-0.028	-0.013	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	329	TRP	0	-0.044	-0.049	37.953	0.000	0.000	0.000	0.000	0.000	0.000
301	A	330	TRP	0	0.037	-0.006	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	331	ASN	0	-0.038	-0.042	37.785	0.003	0.003	0.000	0.000	0.000	0.000
303	A	332	GLU	-1	-0.738	-0.833	41.129	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	333	LEU	0	-0.010	0.004	44.458	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	334	LYS	1	0.865	0.922	39.925	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	335	GLU	-1	-0.881	-0.914	39.703	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	336	TYR	0	0.001	-0.009	43.116	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	337	GLY	0	0.016	0.032	47.778	0.000	0.000	0.000	0.000	0.000	0.000
309	A	338	VAL	0	-0.072	-0.043	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	339	GLY	0	0.047	0.019	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	340	PRO	0	0.001	-0.017	54.659	0.001	0.001	0.000	0.000	0.000	0.000
312	A	341	SER	0	-0.003	-0.002	56.698	0.001	0.001	0.000	0.000	0.000	0.000
313	A	342	ASN	0	0.019	-0.002	53.467	0.000	0.000	0.000	0.000	0.000	0.000
314	A	343	VAL	0	-0.017	0.004	55.982	0.000	0.000	0.000	0.000	0.000	0.000
315	A	344	LEU	0	0.046	0.029	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	345	THR	0	0.010	-0.003	56.397	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	346	THR	0	0.052	0.006	57.406	0.000	0.000	0.000	0.000	0.000	0.000
318	A	347	ALA	0	-0.014	0.000	58.244	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	348	LEU	0	0.017	0.014	54.249	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	349	TRP	0	-0.004	0.019	51.433	0.000	0.000	0.000	0.000	0.000	0.000
321	A	350	ASN	0	-0.029	-0.025	53.658	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	351	ARG	1	0.807	0.890	51.521	0.003	0.003	0.000	0.000	0.000	0.000
323	A	352	PRO	0	0.020	-0.003	52.609	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	353	ASN	0	-0.058	-0.027	48.126	0.000	0.000	0.000	0.000	0.000	0.000
325	A	354	MET	0	0.009	0.024	47.900	0.000	0.000	0.000	0.000	0.000	0.000
326	A	355	GLN	0	-0.031	-0.011	46.675	0.001	0.001	0.000	0.000	0.000	0.000
327	A	356	ILE	0	0.038	0.013	47.340	0.001	0.001	0.000	0.000	0.000	0.000
328	A	357	GLY	0	0.024	0.012	48.780	0.002	0.002	0.000	0.000	0.000	0.000
329	A	358	HIS	1	0.784	0.886	43.913	0.004	0.004	0.000	0.000	0.000	0.000
330	A	359	TYR	0	0.078	0.033	44.856	0.003	0.003	0.000	0.000	0.000	0.000
331	A	360	THR	0	-0.028	-0.036	45.745	0.002	0.002	0.000	0.000	0.000	0.000
332	A	361	GLN	0	0.026	0.011	47.175	0.000	0.000	0.000	0.000	0.000	0.000
333	A	362	MET	0	-0.049	-0.003	40.071	0.001	0.001	0.000	0.000	0.000	0.000
334	A	363	ALA	0	0.017	0.016	45.642	0.002	0.002	0.000	0.000	0.000	0.000
335	A	364	TRP	0	0.024	0.034	48.105	0.000	0.000	0.000	0.000	0.000	0.000
336	A	365	ASP	-1	-0.774	-0.871	50.950	0.015	0.015	0.000	0.000	0.000	0.000
337	A	366	THR	0	0.014	-0.001	52.623	0.001	0.001	0.000	0.000	0.000	0.000
338	A	367	THR	0	-0.036	-0.013	48.348	0.000	0.000	0.000	0.000	0.000	0.000
339	A	368	TYR	0	0.014	0.000	48.395	0.001	0.001	0.000	0.000	0.000	0.000
340	A	369	LYS	1	0.874	0.940	46.758	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	370	LEU	0	0.009	0.007	40.202	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	371	GLY	0	0.044	0.019	41.360	0.003	0.003	0.000	0.000	0.000	0.000
343	A	372	CYS	0	-0.042	-0.007	38.069	0.001	0.001	0.000	0.000	0.000	0.000
344	A	373	ALA	0	0.054	0.013	37.034	0.002	0.002	0.000	0.000	0.000	0.000
345	A	374	VAL	0	0.021	0.006	31.642	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	375	VAL	0	-0.016	-0.004	33.405	0.002	0.002	0.000	0.000	0.000	0.000
347	A	376	PHE	0	-0.013	-0.016	27.279	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	378	ASN	0	-0.025	-0.023	33.619	0.000	0.000	0.000	0.000	0.000	0.000
349	A	379	ASP	-1	-0.905	-0.953	34.938	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	380	PHE	0	-0.031	-0.022	33.175	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	381	THR	0	-0.053	-0.031	30.219	0.003	0.003	0.000	0.000	0.000	0.000
352	A	382	PHE	0	-0.002	-0.006	32.856	0.001	0.001	0.000	0.000	0.000	0.000
353	A	383	GLY	0	0.009	-0.001	35.365	0.003	0.003	0.000	0.000	0.000	0.000
354	A	384	VAL	0	-0.015	-0.003	37.121	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	386	GLN	0	0.034	0.005	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	387	TYR	0	-0.014	-0.029	42.313	0.002	0.002	0.000	0.000	0.000	0.000
357	A	388	GLY	0	0.060	0.038	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	389	PRO	0	-0.031	-0.030	50.376	0.002	0.002	0.000	0.000	0.000	0.000
359	A	390	GLY	0	0.051	0.032	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	391	GLY	0	-0.027	-0.020	51.942	0.000	0.000	0.000	0.000	0.000	0.000
361	A	392	ASN	0	-0.019	-0.008	50.005	0.000	0.000	0.000	0.000	0.000	0.000
362	A	393	TYR	0	-0.018	-0.014	54.091	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	394	MET	0	-0.005	-0.003	56.454	0.000	0.000	0.000	0.000	0.000	0.000
364	A	395	GLY	0	-0.016	-0.001	58.996	0.000	0.000	0.000	0.000	0.000	0.000
365	A	396	HIS	0	-0.053	-0.028	58.004	0.000	0.000	0.000	0.000	0.000	0.000
366	A	397	VAL	0	-0.017	-0.012	57.458	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	398	ILE	0	0.000	0.018	50.856	0.000	0.000	0.000	0.000	0.000	0.000
368	A	399	TYR	0	-0.046	-0.053	50.444	0.001	0.001	0.000	0.000	0.000	0.000
369	A	400	THR	0	-0.025	-0.027	54.790	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	401	MET	0	-0.016	0.004	56.071	0.001	0.001	0.000	0.000	0.000	0.000
371	A	402	GLY	0	-0.010	-0.009	56.650	0.000	0.000	0.000	0.000	0.000	0.000
372	A	403	GLN	0	0.037	0.013	55.718	0.001	0.001	0.000	0.000	0.000	0.000
373	A	404	PRO	0	0.067	0.047	51.535	0.000	0.000	0.000	0.000	0.000	0.000
374	A	405	CYS	0	-0.005	-0.027	50.723	0.000	0.000	0.000	0.000	0.000	0.000
375	A	406	SER	0	-0.028	-0.023	54.912	0.000	0.000	0.000	0.000	0.000	0.000
376	A	407	GLN	0	-0.010	-0.011	57.770	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	408	CYS	0	-0.065	0.001	48.910	0.001	0.001	0.000	0.000	0.000	0.000
378	A	409	SER	0	0.019	0.010	57.155	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	410	PRO	0	0.028	-0.007	58.536	0.001	0.001	0.000	0.000	0.000	0.000
380	A	411	GLY	0	0.010	0.024	58.963	0.000	0.000	0.000	0.000	0.000	0.000
381	A	412	ALA	0	-0.073	-0.026	54.192	0.001	0.001	0.000	0.000	0.000	0.000
382	A	413	THR	0	-0.024	-0.008	50.987	0.000	0.000	0.000	0.000	0.000	0.000
383	A	415	SER	0	0.043	0.029	47.883	0.001	0.001	0.000	0.000	0.000	0.000
384	A	416	VAL	0	0.051	0.014	49.653	0.000	0.000	0.000	0.000	0.000	0.000
385	A	417	THR	0	0.002	0.005	45.849	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	418	GLU	-1	-0.850	-0.903	43.665	0.041	0.041	0.000	0.000	0.000	0.000
387	A	419	GLY	0	0.015	0.000	46.369	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	420	LEU	0	-0.031	-0.006	44.546	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	422	SER	0	0.040	0.009	48.219	0.000	0.000	0.000	0.000	0.000	0.000
390	A	423	ALA	0	0.010	0.007	50.336	0.000	0.000	0.000	0.000	0.000	0.000
391	A	424	PRO	0	0.023	0.029	47.209	0.002	0.002	0.000	0.000	0.000	0.000

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