FMO DATABASE

FMODB ID: LNVN9

Calculation Name: 2GTT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GTT

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOF3

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6496919.555918
FMO2-HF: Nuclear repulsion	6335719.47986
FMO2-HF: Total energy	-161200.076058
FMO2-MP2: Total energy	-161667.201865

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-1.44	1.642	0.003	-1.441	-1.645	0.006

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.022

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	8	PHE	0	0.013	0.011	3.824	-3.213	-0.580	-0.006	-1.355	-1.272	0.006
4	A	9	LYS	1	0.889	0.927	6.437	2.054	2.054	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.000	0.011	10.032	0.098	0.098	0.000	0.000	0.000	0.000
6	A	11	ASN	0	0.029	0.001	13.158	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	12	ASN	0	-0.061	-0.003	16.687	0.008	0.008	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.036	0.019	19.898	0.005	0.005	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.048	0.019	19.166	0.005	0.005	0.000	0.000	0.000	0.000
10	A	15	VAL	0	0.042	0.024	14.217	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.046	-0.028	13.885	0.034	0.034	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.018	-0.020	7.823	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.940	0.966	8.188	0.608	0.608	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.067	0.051	3.584	-0.572	-0.300	0.010	-0.075	-0.208	0.000
15	A	20	GLU	-1	-0.901	-0.960	4.499	-0.498	-0.321	-0.001	-0.011	-0.165	0.000
16	A	21	ILE	0	-0.009	-0.010	5.839	0.190	0.190	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.015	-0.014	6.912	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.041	-0.011	9.135	0.037	0.037	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.867	-0.932	9.942	0.524	0.524	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.068	-0.036	12.458	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.013	-0.018	13.583	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.876	-0.907	16.904	0.112	0.112	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.062	0.004	20.202	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.886	0.965	23.319	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.027	-0.036	23.980	0.003	0.003	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.031	-0.030	29.124	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.031	0.043	32.155	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.058	-0.017	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.852	0.928	34.895	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.812	-0.917	36.833	0.051	0.051	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.031	-0.007	40.489	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.924	0.981	41.620	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.911	0.951	38.660	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.048	-0.008	40.987	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	40	CYS	0	-0.031	-0.020	42.577	0.002	0.002	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.014	0.000	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.005	-0.013	46.437	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.062	-0.026	48.931	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	GLY	0	0.063	0.033	51.942	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.892	0.954	55.192	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.074	0.030	57.580	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	PRO	0	-0.035	-0.009	59.728	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.801	-0.884	62.547	0.025	0.025	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.055	0.036	63.542	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.052	-0.055	59.680	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.893	0.942	60.712	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.054	0.004	61.668	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	TYR	0	0.022	0.005	55.061	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.849	0.923	56.672	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.083	-0.045	58.275	0.000	0.000	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.087	-0.003	59.963	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.026	0.001	55.260	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.005	0.006	57.667	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.026	0.007	59.771	0.000	0.000	0.000	0.000	0.000	0.000
55	A	60	MET	0	0.017	0.025	55.009	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.089	-0.081	53.778	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.061	0.052	52.672	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.005	-0.023	50.988	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.954	0.972	46.123	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.024	0.027	49.822	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.796	-0.886	51.076	0.034	0.034	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.050	-0.060	47.767	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.845	-0.941	50.049	0.033	0.033	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.785	-0.870	53.146	0.032	0.032	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.023	-0.009	50.821	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.038	0.007	51.022	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	SER	0	0.042	-0.001	52.663	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.059	0.017	55.152	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.076	-0.040	50.735	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.062	-0.034	54.977	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.037	-0.005	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.031	-0.030	59.010	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.024	0.000	57.632	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	GLN	0	0.012	-0.006	57.798	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.031	-0.023	58.337	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.036	-0.016	51.330	0.001	0.001	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.830	-0.924	53.459	0.040	0.040	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.009	0.010	53.680	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.009	-0.021	49.884	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	CYS	0	-0.024	0.000	47.257	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.047	-0.011	46.018	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.810	-0.889	41.680	0.057	0.057	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.867	-0.940	36.689	0.078	0.078	0.000	0.000	0.000	0.000
84	A	89	TRP	0	-0.095	-0.055	39.924	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.033	0.015	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.095	-0.071	46.742	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	TYR	0	-0.023	-0.021	49.330	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.029	0.007	52.734	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.031	0.012	55.411	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.055	-0.015	58.202	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.004	0.021	53.681	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.056	0.020	55.728	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.859	0.967	51.207	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.952	0.960	50.995	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.034	0.049	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.869	-0.925	45.903	0.051	0.051	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.942	0.966	46.765	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.020	0.016	47.125	0.001	0.001	0.000	0.000	0.000	0.000
99	A	118	GLY	0	0.008	-0.001	56.772	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	ASN	0	-0.057	-0.049	56.116	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	120	TRP	0	0.004	-0.006	56.036	0.000	0.000	0.000	0.000	0.000	0.000
102	A	121	ALA	0	0.036	0.047	59.268	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.061	-0.005	61.103	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	THR	0	-0.058	-0.016	58.644	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.021	0.019	61.764	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.047	0.005	63.662	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	MET	0	-0.107	-0.007	65.053	0.000	0.000	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.856	-0.937	66.525	0.020	0.020	0.000	0.000	0.000	0.000
109	A	128	LEU	0	-0.077	-0.047	67.191	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.002	-0.007	70.061	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.786	0.888	69.968	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.828	-0.907	69.460	0.021	0.021	0.000	0.000	0.000	0.000
113	A	132	PRO	0	-0.059	-0.016	65.224	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	THR	0	0.013	0.001	67.375	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	VAL	0	0.075	0.024	62.301	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	PRO	0	-0.007	-0.008	62.846	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.766	-0.877	62.765	0.025	0.025	0.000	0.000	0.000	0.000
118	A	137	HIS	0	0.025	0.011	60.370	0.001	0.001	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.052	-0.019	58.305	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	SER	0	0.019	-0.007	57.951	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.015	0.018	56.929	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.036	-0.027	53.769	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.005	0.003	53.494	0.002	0.002	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.059	0.034	52.821	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.034	0.028	52.106	0.001	0.001	0.000	0.000	0.000	0.000
126	A	145	LEU	0	0.047	0.030	48.266	0.002	0.002	0.000	0.000	0.000	0.000
127	A	146	SER	0	-0.093	-0.055	48.091	0.002	0.002	0.000	0.000	0.000	0.000
128	A	147	LEU	0	0.014	0.003	48.577	0.001	0.001	0.000	0.000	0.000	0.000
129	A	148	TYR	0	-0.067	-0.064	39.198	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.870	0.935	43.729	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	150	LEU	0	0.014	0.006	43.840	0.002	0.002	0.000	0.000	0.000	0.000
132	A	151	SER	0	-0.025	-0.009	41.739	0.002	0.002	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.879	0.933	36.671	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.027	0.007	39.746	0.003	0.003	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.003	-0.009	39.472	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.037	0.006	38.594	0.004	0.004	0.000	0.000	0.000	0.000
137	A	156	GLN	0	0.071	0.032	39.271	0.000	0.000	0.000	0.000	0.000	0.000
138	A	157	ASN	0	-0.025	-0.011	41.097	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	158	THR	0	-0.037	-0.017	41.901	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	159	GLY	0	0.016	0.019	43.870	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	ASN	0	0.020	0.015	47.231	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	161	TYR	0	0.062	0.032	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.877	0.941	44.215	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.015	-0.032	47.887	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ASN	0	0.045	0.029	50.558	0.001	0.001	0.000	0.000	0.000	0.000
146	A	165	ILE	0	-0.046	-0.026	46.563	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.014	0.016	50.841	0.000	0.000	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.822	-0.915	52.529	0.035	0.035	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.912	0.957	50.141	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.078	-0.061	50.457	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	GLU	-1	-0.859	-0.934	54.068	0.032	0.032	0.000	0.000	0.000	0.000
152	A	171	GLN	0	-0.013	-0.007	57.086	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	ILE	0	-0.019	-0.011	54.125	0.000	0.000	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.061	-0.013	53.305	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.789	-0.904	58.976	0.028	0.028	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.046	-0.009	61.613	0.000	0.000	0.000	0.000	0.000	0.000
157	A	176	ALA	0	0.036	0.040	61.036	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	PRO	0	0.017	0.020	61.512	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	PHE	0	-0.077	-0.047	57.272	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	VAL	0	0.037	0.007	62.978	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	LYS	1	0.887	0.932	63.574	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.093	-0.037	60.491	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.006	0.007	59.249	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.853	-0.934	62.470	0.024	0.024	0.000	0.000	0.000	0.000
165	A	184	HIS	0	-0.010	-0.005	60.570	0.000	0.000	0.000	0.000	0.000	0.000
166	A	185	HIS	0	0.249	0.131	60.236	0.001	0.001	0.000	0.000	0.000	0.000
167	A	186	THR	0	-0.154	-0.107	59.623	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LEU	0	-0.037	-0.008	58.380	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	188	MET	0	0.002	-0.030	59.364	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.087	-0.016	55.637	0.000	0.000	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.049	0.015	56.761	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	HIS	0	-0.010	0.017	51.769	0.000	0.000	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.932	0.950	49.777	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	193	MET	0	-0.095	-0.021	52.602	0.001	0.001	0.000	0.000	0.000	0.000
175	A	194	CYS	0	0.049	0.028	51.347	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.129	-0.049	48.981	0.002	0.002	0.000	0.000	0.000	0.000
177	A	196	ASN	0	-0.019	-0.009	48.553	0.001	0.001	0.000	0.000	0.000	0.000
178	A	197	TRP	0	0.059	0.023	45.839	0.000	0.000	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.096	-0.056	41.184	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	THR	0	-0.011	0.000	38.279	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	ILE	0	0.031	0.001	39.210	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.011	-0.010	37.896	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	ASN	0	0.041	0.027	40.204	0.003	0.003	0.000	0.000	0.000	0.000
184	A	203	PHE	0	0.048	0.035	43.700	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.818	0.906	34.811	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	205	PHE	0	0.010	0.002	41.480	0.000	0.000	0.000	0.000	0.000	0.000
187	A	206	LEU	0	-0.030	0.012	42.608	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.043	0.016	44.015	0.000	0.000	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.003	-0.010	42.606	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.029	-0.046	43.496	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	TYR	0	-0.068	-0.051	45.910	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.744	-0.844	44.777	0.057	0.057	0.000	0.000	0.000	0.000
193	A	212	MET	0	-0.021	-0.021	43.673	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.062	0.035	46.074	0.000	0.000	0.000	0.000	0.000	0.000
195	A	214	PHE	0	0.001	-0.015	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.060	-0.017	46.585	0.001	0.001	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.795	0.911	47.676	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	217	ILE	0	-0.028	-0.012	50.333	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.842	-0.905	53.777	0.036	0.036	0.000	0.000	0.000	0.000
200	A	219	HIS	0	-0.033	-0.053	56.232	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	LEU	0	0.007	0.026	57.169	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	TYR	0	0.024	0.013	57.851	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	222	SER	0	0.038	0.005	53.430	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	ALA	0	-0.015	0.007	53.402	0.002	0.002	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.044	0.009	51.479	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	ARG	1	0.852	0.922	45.678	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.027	0.015	48.329	0.003	0.003	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.003	-0.004	48.390	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	THR	0	0.006	-0.020	45.619	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	VAL	0	-0.004	0.019	44.166	0.003	0.003	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.040	-0.026	40.962	0.003	0.003	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.060	-0.039	39.846	0.004	0.004	0.000	0.000	0.000	0.000
213	A	232	ALA	0	0.034	0.027	40.145	0.001	0.001	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.065	0.059	35.810	0.001	0.001	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.800	-0.891	35.293	0.078	0.078	0.000	0.000	0.000	0.000
216	A	235	ASP	-1	-0.827	-0.915	31.149	0.096	0.096	0.000	0.000	0.000	0.000
217	A	236	CYS	0	-0.011	0.001	30.533	0.009	0.009	0.000	0.000	0.000	0.000
218	A	237	SER	0	0.016	0.003	31.184	0.005	0.005	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.074	0.052	27.944	0.000	0.000	0.000	0.000	0.000	0.000
220	A	239	LEU	0	0.042	0.013	28.879	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	VAL	0	-0.041	-0.018	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	241	SER	0	-0.027	-0.040	30.626	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.018	0.024	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	243	THR	0	-0.011	-0.020	31.277	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	244	GLY	0	-0.044	0.007	34.484	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	245	PHE	0	0.030	-0.012	30.277	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	246	ILE	0	-0.044	-0.021	32.431	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.929	0.987	35.006	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.068	-0.039	37.470	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	249	ILE	0	0.008	-0.012	35.053	0.002	0.002	0.000	0.000	0.000	0.000
231	A	250	ASN	0	-0.062	-0.013	33.755	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	251	LEU	0	0.091	0.042	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.027	0.008	33.453	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	ALA	0	0.101	0.040	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	254	ARG	1	0.875	0.932	31.899	-0.104	-0.104	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.835	-0.919	31.063	0.122	0.122	0.000	0.000	0.000	0.000
237	A	256	ALA	0	0.058	0.013	30.709	0.005	0.005	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.040	-0.013	25.262	0.007	0.007	0.000	0.000	0.000	0.000
239	A	258	LEU	0	0.024	0.003	25.739	0.016	0.016	0.000	0.000	0.000	0.000
240	A	259	TYR	0	-0.027	-0.015	26.521	0.004	0.004	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.029	-0.018	22.940	0.002	0.002	0.000	0.000	0.000	0.000
242	A	261	PHE	0	-0.002	0.000	21.931	0.018	0.018	0.000	0.000	0.000	0.000
243	A	262	HIS	0	-0.004	-0.025	14.335	0.019	0.019	0.000	0.000	0.000	0.000
244	A	263	LYS	1	0.887	0.948	11.492	-0.666	-0.666	0.000	0.000	0.000	0.000
245	A	264	ASN	0	0.036	-0.001	13.802	0.059	0.059	0.000	0.000	0.000	0.000
246	A	265	PHE	0	-0.031	-0.021	15.875	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.827	-0.884	15.094	0.485	0.485	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.780	-0.881	13.733	0.397	0.397	0.000	0.000	0.000	0.000
249	A	268	GLU	-1	-0.775	-0.869	17.737	0.240	0.240	0.000	0.000	0.000	0.000
250	A	269	ILE	0	0.017	-0.012	20.690	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.809	0.873	19.130	-0.247	-0.247	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.805	0.918	16.910	-0.303	-0.303	0.000	0.000	0.000	0.000
253	A	272	MET	0	-0.021	-0.003	22.569	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	273	PHE	0	-0.041	-0.035	25.596	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	274	GLU	-1	-0.793	-0.849	23.997	0.176	0.176	0.000	0.000	0.000	0.000
256	A	275	PRO	0	-0.016	-0.005	27.078	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	276	GLY	0	0.002	-0.005	30.206	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.010	-0.005	29.537	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	278	GLU	-1	-0.785	-0.912	33.573	0.072	0.072	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.064	-0.044	32.365	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	280	ALA	0	-0.026	-0.012	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	VAL	0	0.001	0.016	38.397	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	282	PRO	0	-0.006	-0.009	40.919	0.001	0.001	0.000	0.000	0.000	0.000
264	A	283	HIS	0	-0.011	-0.019	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	284	SER	0	0.044	0.047	38.982	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	TYR	0	0.091	0.025	39.181	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	PHE	0	0.067	0.024	32.074	0.002	0.002	0.000	0.000	0.000	0.000
268	A	287	ILE	0	0.007	-0.007	36.614	0.003	0.003	0.000	0.000	0.000	0.000
269	A	288	HIS	1	0.788	0.891	38.877	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	289	PHE	0	-0.003	-0.005	30.524	0.001	0.001	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.843	0.944	31.681	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	291	SER	0	-0.049	-0.037	34.951	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	292	LEU	0	0.020	0.027	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	293	GLY	0	0.013	-0.023	36.333	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	294	LEU	0	-0.004	0.011	33.154	0.001	0.001	0.000	0.000	0.000	0.000
276	A	295	SER	0	0.056	0.009	31.193	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	GLY	0	-0.015	0.017	28.440	0.007	0.007	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.842	0.895	24.553	-0.130	-0.130	0.000	0.000	0.000	0.000
279	A	298	SER	0	0.041	0.008	27.133	0.005	0.005	0.000	0.000	0.000	0.000
280	A	299	PRO	0	0.021	0.017	24.668	0.006	0.006	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.058	0.008	25.324	0.006	0.006	0.000	0.000	0.000	0.000
282	A	301	SER	0	-0.013	0.001	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	302	SER	0	0.012	-0.003	26.042	0.006	0.006	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.007	-0.014	23.020	0.002	0.002	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.030	0.040	21.916	0.017	0.017	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.039	-0.012	21.295	0.021	0.021	0.000	0.000	0.000	0.000
287	A	306	GLY	0	0.038	0.009	21.632	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	307	HIS	0	0.009	-0.004	16.130	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	308	VAL	0	0.013	-0.005	21.099	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	309	PHE	0	-0.035	-0.008	23.991	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	310	ASN	0	-0.003	-0.045	22.024	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.002	0.015	24.155	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	312	ILE	0	-0.015	0.010	25.930	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	313	HIS	0	0.013	-0.011	28.797	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	314	PHE	0	0.015	0.033	24.729	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	315	VAL	0	0.001	-0.001	28.896	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.025	0.001	31.364	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	317	CYS	0	-0.090	-0.041	32.378	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	318	TYR	0	0.039	0.038	32.637	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	319	MET	0	-0.023	-0.008	34.721	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	320	GLY	0	-0.031	0.001	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	321	GLN	0	-0.003	0.003	36.880	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	322	VAL	0	0.077	0.026	37.811	0.003	0.003	0.000	0.000	0.000	0.000
304	A	323	ARG	1	0.927	0.956	33.402	-0.100	-0.100	0.000	0.000	0.000	0.000
305	A	324	SER	0	0.007	0.019	33.318	0.001	0.001	0.000	0.000	0.000	0.000
306	A	325	LEU	0	-0.012	-0.003	34.131	0.003	0.003	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.077	-0.069	35.003	0.002	0.002	0.000	0.000	0.000	0.000
308	A	327	ALA	0	-0.006	0.010	32.445	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	328	THR	0	-0.007	-0.021	30.133	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	VAL	0	-0.009	0.001	25.342	0.006	0.006	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.038	-0.012	22.008	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.029	0.005	22.716	0.015	0.015	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.010	0.013	18.450	0.007	0.007	0.000	0.000	0.000	0.000
314	A	333	CYS	0	-0.007	0.010	17.813	0.025	0.025	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.090	0.052	16.345	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	335	PRO	0	0.025	0.010	18.441	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	336	HIS	0	0.025	0.005	20.527	0.003	0.003	0.000	0.000	0.000	0.000
318	A	337	GLU	-1	-0.853	-0.914	16.283	0.375	0.375	0.000	0.000	0.000	0.000
319	A	338	MET	0	-0.008	0.008	19.021	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.044	-0.011	22.568	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	340	VAL	0	0.039	0.029	22.495	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	341	LEU	0	0.027	0.026	22.560	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	342	GLY	0	-0.002	-0.025	25.157	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.013	0.012	27.891	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	344	TYR	0	-0.012	-0.019	27.280	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	345	LEU	0	0.016	-0.001	27.332	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	346	GLY	0	0.026	0.010	30.580	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.836	-0.898	32.769	0.089	0.089	0.000	0.000	0.000	0.000
329	A	348	GLU	-1	-0.783	-0.844	33.382	0.085	0.085	0.000	0.000	0.000	0.000
330	A	349	PHE	0	-0.005	-0.015	31.825	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	350	PHE	0	-0.014	-0.015	36.802	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	351	GLY	0	-0.017	0.002	38.788	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	LYS	1	0.884	0.935	37.932	-0.084	-0.084	0.000	0.000	0.000	0.000
334	A	353	GLY	0	-0.005	-0.009	41.543	0.003	0.003	0.000	0.000	0.000	0.000
335	A	354	THR	0	-0.029	-0.007	40.393	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	PHE	0	-0.013	-0.012	43.450	0.000	0.000	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.783	-0.857	46.552	0.059	0.059	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.807	0.912	49.326	-0.039	-0.039	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.851	0.883	47.198	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.023	0.001	53.701	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	360	PHE	0	0.002	-0.009	54.892	0.000	0.000	0.000	0.000	0.000	0.000
342	A	361	ARG	1	0.884	0.939	60.295	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	362	ASP	-1	-0.828	-0.923	63.573	0.030	0.030	0.000	0.000	0.000	0.000
344	A	363	GLU	-1	-0.848	-0.914	61.512	0.031	0.031	0.000	0.000	0.000	0.000
345	A	364	LYS	1	0.875	0.921	61.211	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.757	-0.855	61.111	0.035	0.035	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.061	-0.022	55.901	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.009	-0.013	57.273	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.971	-0.984	57.939	0.031	0.031	0.000	0.000	0.000	0.000
350	A	369	TYR	0	0.010	-0.003	51.692	0.001	0.001	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.993	-1.009	52.243	0.046	0.046	0.000	0.000	0.000	0.000
352	A	371	ALA	0	-0.027	0.002	52.347	0.002	0.002	0.000	0.000	0.000	0.000
353	A	372	ALA	0	-0.063	-0.023	51.983	0.000	0.000	0.000	0.000	0.000	0.000
354	A	398	GLU	-1	-0.927	-0.971	38.650	0.064	0.064	0.000	0.000	0.000	0.000
355	A	399	THR	0	-0.042	-0.035	37.902	0.005	0.005	0.000	0.000	0.000	0.000
356	A	400	ARG	1	0.795	0.900	35.705	-0.084	-0.084	0.000	0.000	0.000	0.000
357	A	401	SER	0	0.027	-0.018	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	402	PRO	0	0.024	0.009	28.784	0.002	0.002	0.000	0.000	0.000	0.000
359	A	403	GLU	-1	-0.804	-0.881	29.362	0.128	0.128	0.000	0.000	0.000	0.000
360	A	404	ALA	0	0.020	0.024	30.311	0.002	0.002	0.000	0.000	0.000	0.000
361	A	405	VAL	0	-0.029	-0.024	28.875	0.000	0.000	0.000	0.000	0.000	0.000
362	A	406	TYR	0	0.045	0.018	21.774	0.009	0.009	0.000	0.000	0.000	0.000
363	A	407	THR	0	0.006	-0.009	27.091	0.000	0.000	0.000	0.000	0.000	0.000
364	A	408	ARG	1	0.832	0.911	28.863	-0.105	-0.105	0.000	0.000	0.000	0.000
365	A	409	ILE	0	-0.020	-0.010	24.152	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	410	MET	0	-0.025	-0.001	21.803	0.003	0.003	0.000	0.000	0.000	0.000
367	A	411	MET	0	-0.036	-0.009	25.969	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	412	ASN	0	-0.083	-0.051	27.880	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	413	GLY	0	-0.011	-0.006	24.532	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.024	0.026	22.492	0.016	0.016	0.000	0.000	0.000	0.000
371	A	415	ARG	1	0.924	0.962	23.062	-0.105	-0.105	0.000	0.000	0.000	0.000
372	A	416	LEU	0	-0.006	0.019	25.572	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	417	LYS	1	0.867	0.925	28.500	-0.103	-0.103	0.000	0.000	0.000	0.000
374	A	418	ARG	1	1.007	0.973	31.989	-0.058	-0.058	0.000	0.000	0.000	0.000
375	A	419	SER	0	-0.043	-0.016	34.578	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	420	HIS	0	0.036	0.015	30.583	0.001	0.001	0.000	0.000	0.000	0.000
377	A	421	ILE	0	0.034	0.028	30.089	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.959	0.970	33.407	-0.062	-0.062	0.000	0.000	0.000	0.000
379	A	423	ARG	1	0.867	0.940	35.776	-0.078	-0.078	0.000	0.000	0.000	0.000
380	A	424	TYR	0	0.013	-0.029	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	425	VAL	0	0.040	0.048	34.655	0.000	0.000	0.000	0.000	0.000	0.000
382	A	426	SER	0	-0.032	0.012	36.545	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	427	VAL	0	-0.055	-0.035	36.903	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	428	SER	0	-0.043	-0.042	35.273	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	429	SER	0	-0.026	-0.011	37.395	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	430	ASN	0	-0.055	-0.027	39.976	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	431	HIS	0	0.026	0.009	38.892	0.002	0.002	0.000	0.000	0.000	0.000
388	A	432	GLN	0	0.017	0.014	40.674	0.000	0.000	0.000	0.000	0.000	0.000
389	A	433	ALA	0	0.012	0.007	36.570	0.003	0.003	0.000	0.000	0.000	0.000
390	A	434	ARG	1	0.935	0.983	36.660	-0.072	-0.072	0.000	0.000	0.000	0.000
391	A	435	PRO	0	0.055	0.038	35.031	0.005	0.005	0.000	0.000	0.000	0.000
392	A	436	ASN	0	0.035	0.018	29.964	0.000	0.000	0.000	0.000	0.000	0.000
393	A	437	SER	0	-0.060	-0.034	30.385	0.008	0.008	0.000	0.000	0.000	0.000
394	A	438	PHE	0	0.040	0.018	27.018	0.002	0.002	0.000	0.000	0.000	0.000
395	A	439	ALA	0	0.033	0.019	31.133	0.000	0.000	0.000	0.000	0.000	0.000
396	A	440	GLU	-1	-0.880	-0.946	32.332	0.077	0.077	0.000	0.000	0.000	0.000
397	A	441	PHE	0	0.059	0.019	24.250	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	442	LEU	0	-0.056	-0.022	29.494	0.002	0.002	0.000	0.000	0.000	0.000
399	A	443	ASN	0	0.018	0.004	31.270	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	444	LYS	1	0.835	0.938	30.356	-0.076	-0.076	0.000	0.000	0.000	0.000
401	A	445	THR	0	-0.081	-0.050	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.033	-0.018	26.437	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	447	SER	0	0.030	-0.005	31.522	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	448	SER	0	-0.052	-0.002	34.979	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)