FMO DATABASE

FMODB ID: 98R82

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:

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	404
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6494828.492446
FMO2-HF: Nuclear repulsion	6333624.727955
FMO2-HF: Total energy	-161203.764491
FMO2-MP2: Total energy	-161670.327889

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.
-0.482	1.981	0.004	-1.036	-1.43	0.003

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 : 0.040 / 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	8	PHE	0	0.004	0.008	3.770	-2.060	-0.161	0.000	-0.900	-0.998	0.003
4	A	9	LYS	1	0.874	0.922	6.071	2.226	2.226	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.006	0.002	9.780	0.123	0.123	0.000	0.000	0.000	0.000
6	A	11	ASN	0	0.005	-0.018	13.130	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	12	ASN	0	-0.022	0.009	16.827	0.004	0.004	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.007	-0.001	19.425	0.014	0.014	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.039	0.036	19.237	0.006	0.006	0.000	0.000	0.000	0.000
10	A	15	VAL	0	0.050	0.015	14.042	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.031	-0.017	14.001	0.046	0.046	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.005	0.006	8.077	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	18	LYS	1	0.918	0.942	7.898	0.793	0.793	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.051	0.043	3.741	-0.601	-0.385	0.003	-0.058	-0.161	0.000
15	A	20	GLU	-1	-0.822	-0.924	4.095	-1.114	-0.766	0.001	-0.078	-0.271	0.000
16	A	21	ILE	0	-0.038	-0.015	5.908	0.291	0.291	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.006	0.000	7.250	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	23	VAL	0	-0.027	-0.008	8.626	0.019	0.019	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.914	-0.949	9.360	0.664	0.664	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.033	-0.030	12.196	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	26	HIS	0	-0.026	-0.023	13.835	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.839	-0.888	16.983	0.130	0.130	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.043	0.011	19.772	0.005	0.005	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.815	0.888	23.147	-0.149	-0.149	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.005	-0.030	24.198	0.009	0.009	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.032	-0.015	29.290	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.034	0.038	32.482	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.045	-0.011	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.857	0.927	35.376	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.806	-0.909	37.174	0.054	0.054	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.038	-0.016	40.640	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.872	0.964	41.694	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.863	0.938	39.053	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.029	0.003	40.850	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	40	CYS	0	-0.079	-0.043	42.411	0.003	0.003	0.000	0.000	0.000	0.000
36	A	41	ILE	0	0.027	0.006	43.409	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.015	-0.025	46.147	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.037	-0.002	48.690	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	GLY	0	-0.001	-0.001	51.895	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.887	0.949	54.961	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.021	0.007	57.447	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	PRO	0	-0.025	-0.003	59.402	0.000	0.000	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.764	-0.860	61.909	0.029	0.029	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.066	0.019	63.042	0.001	0.001	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.023	-0.014	59.293	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.867	0.913	60.421	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.045	-0.010	61.878	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.100	-0.053	53.767	0.000	0.000	0.000	0.000	0.000	0.000
49	A	54	LYS	1	0.812	0.906	56.633	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.022	-0.024	57.928	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.045	0.009	59.860	0.000	0.000	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.028	0.006	54.736	0.001	0.001	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.017	-0.021	57.241	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.010	0.014	59.448	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	MET	0	-0.053	-0.023	54.638	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.032	-0.017	53.338	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.039	0.034	52.053	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.007	-0.013	50.256	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.923	0.954	45.625	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	65	LEU	0	0.020	0.030	49.710	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.732	-0.859	51.118	0.039	0.039	0.000	0.000	0.000	0.000
62	A	67	PRO	0	-0.049	-0.040	47.723	0.000	0.000	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.737	-0.890	49.976	0.038	0.038	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.785	-0.854	52.899	0.035	0.035	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.030	0.009	50.689	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.037	0.009	51.055	0.001	0.001	0.000	0.000	0.000	0.000
67	A	72	SER	0	0.021	-0.005	52.525	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	TYR	0	0.052	0.014	55.180	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.070	-0.027	50.343	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.050	-0.035	54.568	0.000	0.000	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.015	0.001	57.892	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.009	-0.004	58.759	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.049	-0.017	57.761	0.001	0.001	0.000	0.000	0.000	0.000
74	A	79	GLN	0	-0.007	-0.009	58.097	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.004	-0.015	58.715	0.000	0.000	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.020	-0.016	51.280	0.002	0.002	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.852	-0.932	53.355	0.043	0.043	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.012	-0.001	54.485	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.015	-0.010	50.012	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	CYS	0	-0.037	0.008	47.296	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.016	0.012	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.785	-0.877	42.149	0.060	0.060	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.957	36.992	0.083	0.083	0.000	0.000	0.000	0.000
84	A	89	TRP	0	-0.106	-0.041	40.075	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.034	0.010	42.800	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.071	-0.061	46.381	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	92	TYR	0	-0.014	-0.015	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.044	0.005	52.294	0.002	0.002	0.000	0.000	0.000	0.000
89	A	94	ILE	0	0.013	0.015	55.040	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.026	-0.015	57.518	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.011	0.034	53.731	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.039	0.017	55.964	0.000	0.000	0.000	0.000	0.000	0.000
93	A	98	ARG	1	0.840	0.942	51.380	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	99	LYS	1	0.920	0.951	50.621	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.091	0.059	47.228	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.855	-0.891	45.834	0.056	0.056	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.948	0.968	46.515	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.030	0.018	46.915	0.001	0.001	0.000	0.000	0.000	0.000
99	A	118	GLY	0	0.014	0.001	55.695	0.000	0.000	0.000	0.000	0.000	0.000
100	A	119	ASN	0	-0.034	-0.036	55.962	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	120	TRP	0	0.004	-0.006	55.915	0.001	0.001	0.000	0.000	0.000	0.000
102	A	121	ALA	0	0.021	0.026	59.261	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.033	-0.009	60.894	0.001	0.001	0.000	0.000	0.000	0.000
104	A	123	THR	0	-0.015	-0.008	58.182	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	124	GLY	0	0.013	0.023	61.533	0.000	0.000	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.012	-0.007	63.542	0.000	0.000	0.000	0.000	0.000	0.000
107	A	126	MET	0	-0.079	-0.003	64.389	0.001	0.001	0.000	0.000	0.000	0.000
108	A	127	GLU	-1	-0.880	-0.939	66.387	0.023	0.023	0.000	0.000	0.000	0.000
109	A	128	LEU	0	-0.058	-0.037	67.010	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	THR	0	-0.013	-0.010	70.019	0.000	0.000	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.774	0.877	69.386	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	131	ASP	-1	-0.836	-0.914	69.119	0.025	0.025	0.000	0.000	0.000	0.000
113	A	132	PRO	0	-0.043	-0.006	64.920	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	THR	0	0.022	0.010	67.127	0.000	0.000	0.000	0.000	0.000	0.000
115	A	134	VAL	0	0.049	0.011	62.377	0.001	0.001	0.000	0.000	0.000	0.000
116	A	135	PRO	0	0.015	-0.001	62.562	0.001	0.001	0.000	0.000	0.000	0.000
117	A	136	GLU	-1	-0.718	-0.844	62.597	0.029	0.029	0.000	0.000	0.000	0.000
118	A	137	HIS	0	-0.014	-0.020	60.174	0.002	0.002	0.000	0.000	0.000	0.000
119	A	138	ALA	0	-0.045	-0.014	58.284	0.001	0.001	0.000	0.000	0.000	0.000
120	A	139	SER	0	-0.019	-0.011	57.571	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.019	0.015	57.244	0.001	0.001	0.000	0.000	0.000	0.000
122	A	141	VAL	0	0.001	-0.003	53.201	0.001	0.001	0.000	0.000	0.000	0.000
123	A	142	GLY	0	0.035	0.021	53.169	0.002	0.002	0.000	0.000	0.000	0.000
124	A	143	LEU	0	0.000	0.025	52.779	0.002	0.002	0.000	0.000	0.000	0.000
125	A	144	LEU	0	0.023	0.010	52.044	0.002	0.002	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.011	-0.012	48.089	0.002	0.002	0.000	0.000	0.000	0.000
127	A	146	SER	0	-0.031	-0.039	47.891	0.003	0.003	0.000	0.000	0.000	0.000
128	A	147	LEU	0	0.015	0.012	48.256	0.002	0.002	0.000	0.000	0.000	0.000
129	A	148	TYR	0	-0.053	-0.052	39.085	0.002	0.002	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.869	0.934	43.392	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	150	LEU	0	-0.016	-0.002	43.831	0.003	0.003	0.000	0.000	0.000	0.000
132	A	151	SER	0	0.010	0.014	41.569	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	LYS	1	0.871	0.931	35.988	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.037	-0.001	39.492	0.004	0.004	0.000	0.000	0.000	0.000
135	A	154	SER	0	0.006	0.003	38.916	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	155	GLY	0	0.030	0.009	38.009	0.005	0.005	0.000	0.000	0.000	0.000
137	A	156	GLN	0	0.071	0.033	38.597	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	157	ASN	0	-0.026	-0.019	40.344	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	158	THR	0	-0.032	-0.011	41.675	0.000	0.000	0.000	0.000	0.000	0.000
140	A	159	GLY	0	0.033	0.022	43.565	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	ASN	0	0.047	0.031	47.071	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	161	TYR	0	0.051	0.017	42.707	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	162	LYS	1	0.862	0.916	43.746	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	163	THR	0	-0.003	0.002	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.004	0.010	50.566	0.001	0.001	0.000	0.000	0.000	0.000
146	A	165	ILE	0	-0.092	-0.048	46.127	0.000	0.000	0.000	0.000	0.000	0.000
147	A	166	ALA	0	0.036	0.013	50.376	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.783	-0.903	52.256	0.042	0.042	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.906	0.960	50.308	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.063	-0.041	50.210	0.000	0.000	0.000	0.000	0.000	0.000
151	A	170	GLU	-1	-0.814	-0.918	54.012	0.037	0.037	0.000	0.000	0.000	0.000
152	A	171	GLN	0	-0.012	0.001	56.797	0.000	0.000	0.000	0.000	0.000	0.000
153	A	172	ILE	0	-0.032	-0.010	54.023	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	173	PHE	0	-0.028	-0.011	53.084	0.000	0.000	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.828	-0.922	58.967	0.032	0.032	0.000	0.000	0.000	0.000
156	A	175	THR	0	-0.019	0.003	61.567	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	176	ALA	0	0.052	0.036	60.635	0.000	0.000	0.000	0.000	0.000	0.000
158	A	177	PRO	0	-0.016	0.005	61.048	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	178	PHE	0	-0.063	-0.045	57.366	0.000	0.000	0.000	0.000	0.000	0.000
160	A	179	VAL	0	0.030	0.005	62.969	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	180	LYS	1	0.865	0.927	63.382	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.057	-0.028	60.350	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.023	0.024	59.335	0.000	0.000	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.852	-0.925	62.539	0.028	0.028	0.000	0.000	0.000	0.000
165	A	184	HIS	0	0.018	-0.008	60.104	0.000	0.000	0.000	0.000	0.000	0.000
166	A	185	HIS	0	-0.025	0.003	59.914	0.002	0.002	0.000	0.000	0.000	0.000
167	A	186	THR	0	-0.025	-0.024	59.824	0.001	0.001	0.000	0.000	0.000	0.000
168	A	187	LEU	0	-0.013	0.006	57.861	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	188	MET	0	-0.013	-0.021	58.914	0.000	0.000	0.000	0.000	0.000	0.000
170	A	189	THR	0	-0.020	-0.012	55.504	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	190	THR	0	0.031	0.023	56.542	0.001	0.001	0.000	0.000	0.000	0.000
172	A	191	HIS	0	0.003	0.009	51.348	0.001	0.001	0.000	0.000	0.000	0.000
173	A	192	LYS	1	0.899	0.927	49.701	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	193	MET	0	-0.028	-0.007	52.036	0.002	0.002	0.000	0.000	0.000	0.000
175	A	194	CYS	0	-0.044	-0.002	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	195	ALA	0	-0.043	-0.034	48.552	0.002	0.002	0.000	0.000	0.000	0.000
177	A	196	ASN	0	-0.058	-0.017	47.639	0.002	0.002	0.000	0.000	0.000	0.000
178	A	197	TRP	0	0.014	0.006	46.108	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	198	SER	0	-0.045	-0.037	41.274	0.003	0.003	0.000	0.000	0.000	0.000
180	A	199	THR	0	-0.042	-0.016	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	200	ILE	0	0.038	0.011	39.442	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.013	-0.005	37.685	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	202	ASN	0	0.029	0.011	40.075	0.003	0.003	0.000	0.000	0.000	0.000
184	A	203	PHE	0	0.018	0.027	43.695	0.000	0.000	0.000	0.000	0.000	0.000
185	A	204	ARG	1	0.790	0.885	34.219	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	205	PHE	0	0.038	0.012	41.506	0.001	0.001	0.000	0.000	0.000	0.000
187	A	206	LEU	0	-0.017	0.008	42.526	0.000	0.000	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.032	0.012	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	208	GLY	0	0.050	0.010	42.367	0.000	0.000	0.000	0.000	0.000	0.000
190	A	209	THR	0	-0.048	-0.048	43.222	0.000	0.000	0.000	0.000	0.000	0.000
191	A	210	TYR	0	-0.041	-0.045	45.837	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	211	ASP	-1	-0.739	-0.824	44.667	0.064	0.064	0.000	0.000	0.000	0.000
193	A	212	MET	0	-0.023	-0.018	43.650	0.001	0.001	0.000	0.000	0.000	0.000
194	A	213	PHE	0	0.051	0.021	45.931	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	214	PHE	0	0.019	-0.009	49.671	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	215	SER	0	-0.088	-0.033	46.164	0.001	0.001	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.775	0.879	47.832	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	217	ILE	0	-0.002	0.013	50.366	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.831	-0.904	53.856	0.039	0.039	0.000	0.000	0.000	0.000
200	A	219	HIS	0	-0.043	-0.029	56.151	0.001	0.001	0.000	0.000	0.000	0.000
201	A	220	LEU	0	-0.025	-0.001	57.532	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	221	TYR	0	0.032	-0.005	57.414	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	222	SER	0	0.037	0.018	53.063	0.000	0.000	0.000	0.000	0.000	0.000
204	A	223	ALA	0	0.053	0.031	52.999	0.002	0.002	0.000	0.000	0.000	0.000
205	A	224	ILE	0	0.031	0.001	51.271	0.001	0.001	0.000	0.000	0.000	0.000
206	A	225	ARG	1	0.817	0.910	45.429	-0.059	-0.059	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.059	-0.007	48.167	0.003	0.003	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.012	0.000	48.351	0.002	0.002	0.000	0.000	0.000	0.000
209	A	228	THR	0	-0.007	-0.027	45.451	0.001	0.001	0.000	0.000	0.000	0.000
210	A	229	VAL	0	-0.001	0.019	43.990	0.003	0.003	0.000	0.000	0.000	0.000
211	A	230	VAL	0	-0.066	-0.039	40.568	0.003	0.003	0.000	0.000	0.000	0.000
212	A	231	THR	0	-0.037	-0.040	39.435	0.005	0.005	0.000	0.000	0.000	0.000
213	A	232	ALA	0	0.050	0.038	39.862	0.001	0.001	0.000	0.000	0.000	0.000
214	A	233	TYR	0	0.069	0.041	35.513	0.002	0.002	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.755	-0.837	35.079	0.089	0.089	0.000	0.000	0.000	0.000
216	A	235	ASP	-1	-0.812	-0.903	30.910	0.109	0.109	0.000	0.000	0.000	0.000
217	A	236	CYS	0	-0.018	0.019	30.267	0.011	0.011	0.000	0.000	0.000	0.000
218	A	237	SER	0	0.035	0.009	30.454	0.003	0.003	0.000	0.000	0.000	0.000
219	A	238	GLY	0	0.040	0.035	27.870	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	239	LEU	0	0.047	0.022	28.813	0.000	0.000	0.000	0.000	0.000	0.000
221	A	240	VAL	0	-0.024	-0.009	30.525	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	241	SER	0	-0.016	-0.029	30.525	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	242	PHE	0	0.037	0.032	28.677	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	243	THR	0	-0.032	-0.041	31.405	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	244	GLY	0	-0.003	0.017	34.788	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	245	PHE	0	0.018	-0.014	30.113	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	246	ILE	0	-0.017	0.008	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	LYS	1	0.895	0.963	35.135	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	248	GLN	0	-0.045	-0.027	37.649	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	249	ILE	0	-0.048	-0.024	34.878	0.004	0.004	0.000	0.000	0.000	0.000
231	A	250	ASN	0	0.010	0.000	34.091	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	251	LEU	0	0.020	0.019	37.402	0.003	0.003	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.014	0.007	33.537	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	253	ALA	0	0.114	0.054	34.908	0.006	0.006	0.000	0.000	0.000	0.000
235	A	254	ARG	1	0.915	0.950	31.809	-0.111	-0.111	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.844	-0.949	30.725	0.129	0.129	0.000	0.000	0.000	0.000
237	A	256	ALA	0	0.027	0.011	30.420	0.007	0.007	0.000	0.000	0.000	0.000
238	A	257	ILE	0	-0.022	-0.009	24.989	0.008	0.008	0.000	0.000	0.000	0.000
239	A	258	LEU	0	-0.001	-0.002	25.630	0.017	0.017	0.000	0.000	0.000	0.000
240	A	259	TYR	0	-0.006	0.001	26.622	0.003	0.003	0.000	0.000	0.000	0.000
241	A	260	PHE	0	-0.034	-0.017	22.996	0.003	0.003	0.000	0.000	0.000	0.000
242	A	261	PHE	0	0.012	0.001	21.892	0.023	0.023	0.000	0.000	0.000	0.000
243	A	262	HIS	0	-0.035	-0.037	14.540	0.008	0.008	0.000	0.000	0.000	0.000
244	A	263	LYS	1	0.861	0.924	11.750	-0.661	-0.661	0.000	0.000	0.000	0.000
245	A	264	ASN	0	0.032	-0.009	13.635	0.073	0.073	0.000	0.000	0.000	0.000
246	A	265	PHE	0	-0.027	-0.017	15.639	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	266	GLU	-1	-0.803	-0.876	15.704	0.468	0.468	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.774	-0.871	13.920	0.447	0.447	0.000	0.000	0.000	0.000
249	A	268	GLU	-1	-0.793	-0.876	17.637	0.273	0.273	0.000	0.000	0.000	0.000
250	A	269	ILE	0	0.019	-0.005	20.610	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.819	0.879	19.263	-0.252	-0.252	0.000	0.000	0.000	0.000
252	A	271	ARG	1	0.797	0.900	16.790	-0.348	-0.348	0.000	0.000	0.000	0.000
253	A	272	MET	0	-0.021	0.001	22.670	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	273	PHE	0	-0.042	-0.039	25.583	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	274	GLU	-1	-0.762	-0.825	24.093	0.178	0.178	0.000	0.000	0.000	0.000
256	A	275	PRO	0	-0.016	-0.003	26.979	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	276	GLY	0	-0.002	-0.003	30.384	0.000	0.000	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.022	-0.018	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	278	GLU	-1	-0.770	-0.892	33.569	0.076	0.076	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.070	-0.058	32.281	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	280	ALA	0	-0.031	-0.017	35.302	0.000	0.000	0.000	0.000	0.000	0.000
262	A	281	VAL	0	0.009	0.024	38.129	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	282	PRO	0	-0.028	-0.032	41.111	0.001	0.001	0.000	0.000	0.000	0.000
264	A	283	HIS	0	-0.006	-0.007	43.233	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	284	SER	0	0.059	0.054	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	285	TYR	0	0.029	-0.024	39.303	0.000	0.000	0.000	0.000	0.000	0.000
267	A	286	PHE	0	0.010	0.009	32.078	0.003	0.003	0.000	0.000	0.000	0.000
268	A	287	ILE	0	-0.024	-0.005	36.801	0.004	0.004	0.000	0.000	0.000	0.000
269	A	288	HIS	1	0.841	0.908	38.968	-0.074	-0.074	0.000	0.000	0.000	0.000
270	A	289	PHE	0	0.026	0.020	30.674	0.000	0.000	0.000	0.000	0.000	0.000
271	A	290	ARG	1	0.798	0.892	31.659	-0.108	-0.108	0.000	0.000	0.000	0.000
272	A	291	SER	0	-0.056	-0.029	34.891	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	292	LEU	0	0.032	0.033	38.036	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	293	GLY	0	-0.006	-0.034	35.927	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	294	LEU	0	0.013	0.001	33.351	0.002	0.002	0.000	0.000	0.000	0.000
276	A	295	SER	0	0.016	0.004	31.308	0.002	0.002	0.000	0.000	0.000	0.000
277	A	296	GLY	0	0.014	0.025	27.934	0.008	0.008	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.851	0.921	22.220	-0.178	-0.178	0.000	0.000	0.000	0.000
279	A	298	SER	0	0.043	-0.015	26.476	0.009	0.009	0.000	0.000	0.000	0.000
280	A	299	PRO	0	0.037	0.027	24.436	0.010	0.010	0.000	0.000	0.000	0.000
281	A	300	TYR	0	0.057	0.018	25.109	0.008	0.008	0.000	0.000	0.000	0.000
282	A	301	SER	0	-0.011	-0.014	25.868	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	302	SER	0	-0.039	-0.033	25.884	0.007	0.007	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.003	-0.012	23.111	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	304	ALA	0	0.019	0.042	21.512	0.020	0.020	0.000	0.000	0.000	0.000
286	A	305	VAL	0	-0.010	-0.005	21.246	0.022	0.022	0.000	0.000	0.000	0.000
287	A	306	GLY	0	0.065	0.026	21.574	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	307	HIS	0	-0.019	-0.031	16.195	0.011	0.011	0.000	0.000	0.000	0.000
289	A	308	VAL	0	0.014	0.003	21.158	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	309	PHE	0	-0.040	-0.007	24.130	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	310	ASN	0	0.008	-0.024	21.944	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.008	0.015	24.149	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	312	ILE	0	-0.022	-0.001	25.951	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	313	HIS	0	-0.003	-0.018	28.912	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	314	PHE	0	0.025	0.023	24.610	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	315	VAL	0	0.034	0.019	29.046	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	316	GLY	0	0.019	0.004	31.497	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	317	CYS	0	-0.097	-0.046	32.382	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	318	TYR	0	0.051	0.044	32.555	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	319	MET	0	-0.032	0.000	34.912	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	320	GLY	0	-0.010	0.006	37.555	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	321	GLN	0	0.013	0.016	36.706	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	322	VAL	0	0.063	0.021	37.305	0.005	0.005	0.000	0.000	0.000	0.000
304	A	323	ARG	1	0.873	0.931	32.672	-0.114	-0.114	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.004	0.019	33.128	0.003	0.003	0.000	0.000	0.000	0.000
306	A	325	LEU	0	0.011	0.001	33.508	0.005	0.005	0.000	0.000	0.000	0.000
307	A	326	ASN	0	-0.044	-0.044	34.905	0.002	0.002	0.000	0.000	0.000	0.000
308	A	327	ALA	0	-0.002	0.012	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	328	THR	0	-0.012	-0.023	29.660	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	VAL	0	0.006	0.006	25.016	0.006	0.006	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.028	-0.015	22.007	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	331	ALA	0	0.003	-0.015	22.182	0.022	0.022	0.000	0.000	0.000	0.000
313	A	332	ALA	0	0.040	0.024	17.847	0.008	0.008	0.000	0.000	0.000	0.000
314	A	333	CYS	0	-0.040	0.007	17.278	0.032	0.032	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.083	0.033	16.195	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	335	PRO	0	-0.006	0.007	18.188	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	336	HIS	0	0.058	0.022	20.592	0.004	0.004	0.000	0.000	0.000	0.000
318	A	337	GLU	-1	-0.832	-0.887	16.285	0.442	0.442	0.000	0.000	0.000	0.000
319	A	338	MET	0	-0.016	0.000	18.625	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	339	SER	0	-0.046	-0.021	22.438	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	340	VAL	0	0.018	0.014	22.480	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	341	LEU	0	0.008	0.014	22.553	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	342	GLY	0	0.033	-0.003	25.141	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.005	0.006	27.921	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	344	TYR	0	-0.034	-0.037	27.558	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	345	LEU	0	0.016	0.003	27.549	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	346	GLY	0	0.008	0.001	30.847	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.830	-0.891	33.050	0.095	0.095	0.000	0.000	0.000	0.000
329	A	348	GLU	-1	-0.763	-0.836	33.669	0.089	0.089	0.000	0.000	0.000	0.000
330	A	349	PHE	0	0.032	0.010	32.292	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	350	PHE	0	-0.010	-0.021	37.028	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	351	GLY	0	-0.017	0.002	38.926	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	LYS	1	0.854	0.929	37.910	-0.090	-0.090	0.000	0.000	0.000	0.000
334	A	353	GLY	0	-0.002	0.002	41.277	0.004	0.004	0.000	0.000	0.000	0.000
335	A	354	THR	0	-0.029	-0.013	40.189	0.001	0.001	0.000	0.000	0.000	0.000
336	A	355	PHE	0	-0.009	-0.012	43.405	0.001	0.001	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.770	-0.841	46.856	0.059	0.059	0.000	0.000	0.000	0.000
338	A	357	ARG	1	0.747	0.866	49.487	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.850	0.879	47.136	-0.056	-0.056	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.014	0.004	53.729	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	360	PHE	0	0.000	0.007	54.867	0.000	0.000	0.000	0.000	0.000	0.000
342	A	361	ARG	1	0.873	0.923	60.412	-0.033	-0.033	0.000	0.000	0.000	0.000
343	A	362	ASP	-1	-0.812	-0.914	63.468	0.030	0.030	0.000	0.000	0.000	0.000
344	A	363	GLU	-1	-0.837	-0.890	61.472	0.031	0.031	0.000	0.000	0.000	0.000
345	A	364	LYS	1	0.835	0.899	61.329	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	365	GLU	-1	-0.703	-0.833	61.252	0.036	0.036	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.061	-0.022	56.083	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	GLN	0	-0.019	-0.020	56.890	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	GLU	-1	-0.947	-0.975	57.719	0.031	0.031	0.000	0.000	0.000	0.000
350	A	369	TYR	0	0.001	-0.002	51.542	0.001	0.001	0.000	0.000	0.000	0.000
351	A	370	GLU	-1	-0.932	-0.961	52.622	0.045	0.045	0.000	0.000	0.000	0.000
352	A	371	ALA	0	-0.034	-0.004	52.730	0.002	0.002	0.000	0.000	0.000	0.000
353	A	372	ALA	0	-0.106	-0.060	52.003	0.001	0.001	0.000	0.000	0.000	0.000
354	A	398	GLU	-1	-0.891	-0.945	38.707	0.067	0.067	0.000	0.000	0.000	0.000
355	A	399	THR	0	-0.042	-0.039	37.876	0.004	0.004	0.000	0.000	0.000	0.000
356	A	400	ARG	1	0.780	0.865	35.905	-0.087	-0.087	0.000	0.000	0.000	0.000
357	A	401	SER	0	0.009	-0.012	33.387	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	402	PRO	0	0.040	0.011	28.774	0.003	0.003	0.000	0.000	0.000	0.000
359	A	403	GLU	-1	-0.792	-0.873	29.290	0.129	0.129	0.000	0.000	0.000	0.000
360	A	404	ALA	0	0.034	0.047	30.351	0.002	0.002	0.000	0.000	0.000	0.000
361	A	405	VAL	0	-0.045	-0.016	28.842	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	406	TYR	0	0.021	0.000	21.365	0.011	0.011	0.000	0.000	0.000	0.000
363	A	407	THR	0	-0.002	-0.031	26.742	0.001	0.001	0.000	0.000	0.000	0.000
364	A	408	ARG	1	0.800	0.883	28.684	-0.109	-0.109	0.000	0.000	0.000	0.000
365	A	409	ILE	0	0.007	0.018	24.088	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	410	MET	0	-0.016	0.000	21.666	0.002	0.002	0.000	0.000	0.000	0.000
367	A	411	MET	0	-0.044	-0.020	25.591	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	412	ASN	0	-0.076	-0.044	27.580	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	413	GLY	0	-0.002	0.001	24.022	0.003	0.003	0.000	0.000	0.000	0.000
370	A	414	GLY	0	0.002	0.011	22.322	0.014	0.014	0.000	0.000	0.000	0.000
371	A	415	ARG	1	0.936	0.970	22.684	-0.120	-0.120	0.000	0.000	0.000	0.000
372	A	416	LEU	0	0.027	0.031	25.580	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	417	LYS	1	0.857	0.922	28.497	-0.111	-0.111	0.000	0.000	0.000	0.000
374	A	418	ARG	1	1.016	0.981	32.038	-0.064	-0.064	0.000	0.000	0.000	0.000
375	A	419	SER	0	-0.029	-0.011	34.471	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	420	HIS	0	0.037	0.022	30.764	0.003	0.003	0.000	0.000	0.000	0.000
377	A	421	ILE	0	0.022	0.021	30.175	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	422	ARG	1	0.930	0.948	33.150	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	423	ARG	1	0.883	0.953	35.687	-0.087	-0.087	0.000	0.000	0.000	0.000
380	A	424	TYR	0	0.007	-0.031	28.410	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	425	VAL	0	0.031	0.035	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	426	SER	0	-0.048	-0.008	36.560	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	427	VAL	0	-0.047	-0.004	36.893	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	428	SER	0	-0.067	-0.057	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	429	SER	0	-0.012	-0.016	36.867	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	430	ASN	0	-0.053	-0.020	39.437	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	431	HIS	0	0.040	0.018	38.626	0.002	0.002	0.000	0.000	0.000	0.000
388	A	432	GLN	0	0.025	0.023	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	433	ALA	0	-0.015	-0.018	36.112	0.003	0.003	0.000	0.000	0.000	0.000
390	A	434	ARG	1	0.922	0.972	36.122	-0.087	-0.087	0.000	0.000	0.000	0.000
391	A	435	PRO	0	0.032	0.023	34.494	0.006	0.006	0.000	0.000	0.000	0.000
392	A	436	ASN	0	0.048	0.028	29.972	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	437	SER	0	-0.043	-0.028	30.295	0.008	0.008	0.000	0.000	0.000	0.000
394	A	438	PHE	0	0.012	0.010	26.828	0.003	0.003	0.000	0.000	0.000	0.000
395	A	439	ALA	0	0.041	0.022	30.984	0.001	0.001	0.000	0.000	0.000	0.000
396	A	440	GLU	-1	-0.817	-0.899	32.167	0.089	0.089	0.000	0.000	0.000	0.000
397	A	441	PHE	0	0.016	0.005	23.983	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	442	LEU	0	-0.020	-0.002	29.258	0.002	0.002	0.000	0.000	0.000	0.000
399	A	443	ASN	0	0.028	0.015	31.008	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	444	LYS	1	0.800	0.893	29.672	-0.094	-0.094	0.000	0.000	0.000	0.000
401	A	445	THR	0	-0.078	-0.046	26.120	0.001	0.001	0.000	0.000	0.000	0.000
402	A	446	TYR	0	-0.054	-0.042	26.474	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	447	SER	0	0.066	0.019	31.732	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	448	SER	0	-0.083	-0.019	34.932	-0.007	-0.007	0.000	0.000	0.000	0.000

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