FMO DATABASE

FMODB ID: LN8V9

Calculation Name: 4CP6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CP6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6584808.293955
FMO2-HF: Nuclear repulsion	6430263.576203
FMO2-HF: Total energy	-154544.717752
FMO2-MP2: Total energy	-155008.71636

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:38:THR)

Summations of interaction energy for fragment #1(A:38:THR)

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.
-9.55	-3.007	4.095	-3.536	-7.104	0.021

Interaction energy analysis for fragmet #1(A:38:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : -0.001

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	40	VAL	0	0.091	0.046	3.868	-2.327	-0.965	-0.003	-0.655	-0.705	0.002
4	A	41	GLY	0	-0.003	0.003	6.417	0.556	0.556	0.000	0.000	0.000	0.000
5	A	42	SER	0	-0.093	-0.067	2.762	0.139	1.445	0.388	-0.699	-0.995	-0.004
6	A	43	ILE	0	-0.013	-0.006	4.537	-0.080	-0.038	-0.001	-0.008	-0.033	0.000
7	A	44	ILE	0	0.008	0.010	3.558	-0.659	-0.393	0.004	-0.040	-0.229	0.000
8	A	45	GLN	0	0.021	0.005	7.096	0.154	0.154	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.027	-0.020	9.337	0.058	0.058	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.018	0.004	12.866	0.007	0.007	0.000	0.000	0.000	0.000
11	A	48	ASN	0	0.014	0.008	15.990	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	49	ILE	0	0.019	0.036	14.168	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	50	LYS	1	0.908	0.945	11.812	0.403	0.403	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.057	0.021	8.834	0.100	0.100	0.000	0.000	0.000	0.000
15	A	52	LYS	1	0.908	0.959	7.745	0.785	0.785	0.000	0.000	0.000	0.000
16	A	53	VAL	0	-0.010	0.009	3.114	0.273	0.618	0.052	-0.099	-0.299	0.000
17	A	54	LEU	0	-0.015	0.003	6.598	0.148	0.148	0.000	0.000	0.000	0.000
18	A	55	THR	0	0.002	0.004	8.418	0.119	0.119	0.000	0.000	0.000	0.000
19	A	56	VAL	0	-0.028	-0.033	2.747	-1.097	-0.442	0.075	-0.225	-0.506	-0.001
20	A	57	GLU	-1	-0.911	-0.938	5.981	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	58	GLY	0	0.031	0.019	7.951	0.161	0.161	0.000	0.000	0.000	0.000
22	A	59	ASN	0	-0.041	-0.033	5.887	1.370	1.370	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.061	0.038	7.206	0.025	0.025	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.049	0.018	6.325	-0.310	-0.310	0.000	0.000	0.000	0.000
25	A	62	THR	0	-0.078	-0.042	7.360	0.343	0.343	0.000	0.000	0.000	0.000
26	A	63	VAL	0	0.000	-0.002	6.918	-0.526	-0.526	0.000	0.000	0.000	0.000
27	A	64	GLN	0	0.011	0.026	9.642	0.267	0.267	0.000	0.000	0.000	0.000
28	A	65	VAL	0	0.031	0.003	11.432	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	66	GLY	0	0.069	0.023	13.518	0.058	0.058	0.000	0.000	0.000	0.000
30	A	67	ASN	0	0.012	-0.016	12.048	-0.106	-0.106	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.019	-0.012	13.085	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	69	VAL	0	-0.060	-0.022	15.623	0.040	0.040	0.000	0.000	0.000	0.000
33	A	70	THR	0	0.005	-0.001	17.408	0.031	0.031	0.000	0.000	0.000	0.000
34	A	71	PRO	0	0.023	0.019	18.269	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	72	VAL	0	-0.068	-0.032	17.184	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	73	GLU	-1	-0.870	-0.911	19.664	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	74	PHE	0	-0.007	-0.009	21.826	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.862	-0.943	22.408	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.036	0.011	25.549	0.004	0.004	0.000	0.000	0.000	0.000
40	A	77	GLY	0	-0.010	-0.002	28.638	0.006	0.006	0.000	0.000	0.000	0.000
41	A	78	GLN	0	0.009	-0.003	22.555	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.759	-0.862	28.116	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	80	GLY	0	0.014	0.014	30.419	0.010	0.010	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.772	0.888	30.386	0.092	0.092	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.032	0.012	29.599	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	83	PHE	0	0.037	0.025	19.843	0.000	0.000	0.000	0.000	0.000	0.000
47	A	84	THR	0	-0.035	-0.022	22.065	0.010	0.010	0.000	0.000	0.000	0.000
48	A	85	ILE	0	-0.003	0.016	17.655	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	86	PRO	0	0.008	-0.001	15.337	0.016	0.016	0.000	0.000	0.000	0.000
50	A	87	THR	0	0.031	0.003	16.098	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	88	LYS	1	0.935	0.961	12.627	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	89	ILE	0	0.007	0.023	7.728	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	90	THR	0	0.013	0.002	8.757	0.009	0.009	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.035	-0.020	3.960	-0.474	-0.303	0.000	-0.022	-0.149	0.000
55	A	92	GLY	0	0.014	0.011	6.211	0.749	0.749	0.000	0.000	0.000	0.000
56	A	93	ASP	-1	-0.852	-0.919	8.704	0.864	0.864	0.000	0.000	0.000	0.000
57	A	94	LYS	1	0.814	0.922	2.410	-7.624	-6.804	2.797	-0.911	-2.706	0.014
58	A	95	VAL	0	-0.001	-0.007	6.571	-0.373	-0.373	0.000	0.000	0.000	0.000
59	A	96	PHE	0	-0.031	-0.016	2.415	-2.068	-0.492	0.783	-0.877	-1.482	0.010
60	A	97	THR	0	0.010	0.003	8.547	0.067	0.067	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.007	-0.009	11.599	-0.168	-0.168	0.000	0.000	0.000	0.000
62	A	99	THR	0	0.032	0.018	13.296	0.057	0.057	0.000	0.000	0.000	0.000
63	A	100	GLU	-1	-0.816	-0.884	14.779	-0.471	-0.471	0.000	0.000	0.000	0.000
64	A	101	VAL	0	0.006	0.014	15.627	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	102	ALA	0	0.001	-0.001	15.069	0.018	0.018	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.012	-0.026	17.160	0.043	0.043	0.000	0.000	0.000	0.000
67	A	104	GLN	0	0.002	0.014	18.790	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	105	ALA	0	-0.013	0.030	17.569	0.019	0.019	0.000	0.000	0.000	0.000
69	A	106	PHE	0	0.031	0.010	18.348	0.002	0.002	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.029	-0.002	22.259	0.028	0.028	0.000	0.000	0.000	0.000
71	A	108	TYR	0	-0.038	-0.026	24.904	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	109	TYR	0	-0.012	-0.025	24.623	0.007	0.007	0.000	0.000	0.000	0.000
73	A	110	PRO	0	-0.001	0.004	29.130	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.768	-0.860	28.999	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.938	-0.973	30.525	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.067	-0.058	31.991	0.009	0.009	0.000	0.000	0.000	0.000
77	A	114	GLY	0	-0.030	-0.013	34.242	0.006	0.006	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.735	0.865	26.856	0.141	0.141	0.000	0.000	0.000	0.000
79	A	116	ILE	0	-0.002	-0.011	32.586	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	117	VAL	0	0.010	0.022	27.619	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	118	TYR	0	-0.017	-0.018	27.299	0.004	0.004	0.000	0.000	0.000	0.000
82	A	119	TYR	0	-0.036	-0.055	25.329	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	120	PRO	0	-0.017	0.022	25.475	0.013	0.013	0.000	0.000	0.000	0.000
84	A	121	SER	0	0.005	-0.008	28.680	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	122	SER	0	-0.028	-0.016	29.983	0.004	0.004	0.000	0.000	0.000	0.000
86	A	123	ILE	0	0.005	0.001	23.806	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.014	0.016	25.065	0.001	0.001	0.000	0.000	0.000	0.000
88	A	125	ILE	0	-0.019	-0.012	21.880	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.033	0.022	19.249	0.014	0.014	0.000	0.000	0.000	0.000
90	A	127	SER	0	-0.011	-0.017	21.240	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	128	SER	0	0.007	0.000	16.622	0.009	0.009	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.057	-0.016	17.113	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.902	0.954	18.585	0.280	0.280	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.810	0.895	18.067	0.457	0.457	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.009	0.014	19.708	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.017	-0.028	15.669	0.047	0.047	0.000	0.000	0.000	0.000
97	A	134	LYS	1	1.011	1.013	21.280	0.291	0.291	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.811	0.901	23.015	0.157	0.157	0.000	0.000	0.000	0.000
99	A	136	GLY	0	-0.012	0.011	21.737	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	137	PHE	0	0.013	-0.010	22.548	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	138	HIS	0	-0.039	-0.029	25.537	0.019	0.019	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.043	0.015	28.022	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.031	-0.027	27.590	0.012	0.012	0.000	0.000	0.000	0.000
104	A	141	LYS	1	0.904	0.943	29.483	0.126	0.126	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.054	-0.003	28.836	0.010	0.010	0.000	0.000	0.000	0.000
106	A	143	LYS	1	0.825	0.893	30.978	0.102	0.102	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.031	-0.034	32.466	0.004	0.004	0.000	0.000	0.000	0.000
108	A	145	ILE	0	-0.002	-0.007	27.044	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	146	ILE	0	0.004	0.011	28.351	0.007	0.007	0.000	0.000	0.000	0.000
110	A	147	PHE	0	0.043	0.007	25.697	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.817	-0.905	24.391	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.944	0.963	26.983	0.056	0.056	0.000	0.000	0.000	0.000
113	A	150	GLY	0	-0.085	-0.062	26.182	0.012	0.012	0.000	0.000	0.000	0.000
114	A	151	SER	0	-0.027	-0.010	24.694	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	152	GLN	0	0.020	0.005	19.010	0.018	0.018	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.053	0.005	22.930	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	154	GLU	-1	-0.739	-0.838	23.426	-0.214	-0.214	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.868	0.926	23.828	0.239	0.239	0.000	0.000	0.000	0.000
119	A	156	ILE	0	0.018	0.015	24.123	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.837	-0.937	22.773	-0.240	-0.240	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.837	-0.914	25.931	-0.181	-0.181	0.000	0.000	0.000	0.000
122	A	159	ARG	1	0.829	0.889	27.148	0.128	0.128	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.036	0.002	25.848	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	161	PHE	0	0.045	0.017	26.440	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.680	-0.803	29.277	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	163	PHE	0	-0.034	-0.031	31.458	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	164	SER	0	-0.046	-0.003	30.886	0.006	0.006	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.885	-0.932	32.835	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	166	LEU	0	0.001	0.010	31.548	0.005	0.005	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.893	-0.960	34.421	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.844	-0.911	36.094	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	169	ILE	0	-0.012	0.007	29.928	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.811	-0.853	33.263	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.027	-0.017	30.134	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	172	PRO	0	0.023	0.017	27.639	0.009	0.009	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.054	0.010	30.777	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.033	-0.033	26.675	0.004	0.004	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.040	-0.006	27.688	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.842	-0.926	28.096	-0.142	-0.142	0.000	0.000	0.000	0.000
140	A	177	TYR	0	-0.030	-0.022	27.218	0.012	0.012	0.000	0.000	0.000	0.000
141	A	178	ILE	0	0.007	0.010	28.982	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	179	GLY	0	0.051	0.025	29.245	0.008	0.008	0.000	0.000	0.000	0.000
143	A	180	THR	0	-0.014	-0.034	30.213	0.014	0.014	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.042	-0.048	31.641	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.017	0.003	30.264	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	183	PHE	0	0.046	0.015	30.456	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	184	SER	0	-0.008	0.004	33.514	0.008	0.008	0.000	0.000	0.000	0.000
148	A	185	PHE	0	0.018	-0.011	35.158	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.002	0.020	33.853	0.000	0.000	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.024	-0.028	36.582	0.008	0.008	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.903	0.939	38.718	0.078	0.078	0.000	0.000	0.000	0.000
152	A	189	LEU	0	-0.008	0.023	36.044	0.003	0.003	0.000	0.000	0.000	0.000
153	A	190	LYS	1	0.833	0.888	38.930	0.077	0.077	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.852	0.918	38.620	0.080	0.080	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.022	0.012	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	193	THR	0	-0.043	-0.037	36.884	0.003	0.003	0.000	0.000	0.000	0.000
157	A	194	PHE	0	0.021	-0.005	34.580	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.040	-0.032	33.899	0.004	0.004	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.018	-0.013	35.833	0.000	0.000	0.000	0.000	0.000	0.000
160	A	197	SER	0	-0.015	-0.025	35.656	0.000	0.000	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.026	-0.002	34.170	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.862	0.925	28.589	0.133	0.133	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.044	0.004	32.313	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	201	GLU	-1	-0.766	-0.846	33.274	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	202	LEU	0	0.005	0.003	32.300	0.005	0.005	0.000	0.000	0.000	0.000
166	A	203	ILE	0	0.003	0.002	33.339	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	204	SER	0	0.022	0.005	32.902	0.011	0.011	0.000	0.000	0.000	0.000
168	A	205	HIS	0	-0.018	-0.020	34.970	0.003	0.003	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.809	-0.890	35.944	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.016	0.006	34.706	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	208	PHE	0	0.014	0.004	35.327	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.043	0.034	38.418	0.006	0.006	0.000	0.000	0.000	0.000
173	A	210	ASN	0	-0.055	-0.029	39.100	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	211	LEU	0	0.003	0.011	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	212	SER	0	0.033	-0.003	41.674	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ASN	0	-0.018	-0.016	42.608	0.006	0.006	0.000	0.000	0.000	0.000
177	A	214	LEU	0	0.013	0.046	40.026	0.002	0.002	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.791	-0.879	43.497	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	216	LYS	1	0.942	0.980	45.078	0.060	0.060	0.000	0.000	0.000	0.000
180	A	217	LEU	0	0.004	0.004	39.151	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	218	THR	0	0.003	0.004	42.110	0.003	0.003	0.000	0.000	0.000	0.000
182	A	219	LEU	0	-0.009	-0.009	39.936	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	220	PRO	0	0.034	0.013	37.516	0.004	0.004	0.000	0.000	0.000	0.000
184	A	221	LYS	1	0.789	0.878	40.519	0.061	0.061	0.000	0.000	0.000	0.000
185	A	222	SER	0	-0.037	-0.035	36.305	0.002	0.002	0.000	0.000	0.000	0.000
186	A	223	VAL	0	-0.037	-0.002	37.572	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	224	LYS	1	0.900	0.955	37.352	0.098	0.098	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.027	-0.035	37.016	0.006	0.006	0.000	0.000	0.000	0.000
189	A	226	LEU	0	0.007	0.001	38.024	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	227	GLY	0	0.007	0.016	38.389	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	SER	0	0.035	0.010	39.278	0.002	0.002	0.000	0.000	0.000	0.000
192	A	229	ASN	0	0.013	-0.014	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	230	LEU	0	0.013	0.029	38.477	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	231	PHE	0	0.045	0.012	40.373	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.869	0.924	40.797	0.094	0.094	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.023	-0.021	43.157	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.058	-0.013	42.375	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.023	-0.015	44.936	0.003	0.003	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.045	-0.031	45.242	0.002	0.002	0.000	0.000	0.000	0.000
200	A	237	LEU	0	-0.014	0.009	43.822	0.002	0.002	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.827	0.902	47.810	0.054	0.054	0.000	0.000	0.000	0.000
202	A	239	HIS	0	-0.094	-0.075	49.187	0.003	0.003	0.000	0.000	0.000	0.000
203	A	240	VAL	0	0.002	0.002	44.653	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	241	ASP	-1	-0.836	-0.876	46.142	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.043	-0.034	44.611	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.890	-0.926	41.660	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	244	GLU	-1	-0.842	-0.922	45.366	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	245	GLY	0	-0.019	-0.028	46.041	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	ASN	0	-0.056	-0.021	42.281	0.001	0.001	0.000	0.000	0.000	0.000
210	A	247	GLU	-1	-0.808	-0.895	43.437	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	248	SER	0	-0.028	-0.012	42.553	0.003	0.003	0.000	0.000	0.000	0.000
212	A	249	PHE	0	-0.044	-0.021	41.588	0.001	0.001	0.000	0.000	0.000	0.000
213	A	250	ALA	0	0.006	-0.009	46.895	0.002	0.002	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.030	-0.027	49.131	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.011	-0.007	50.947	0.002	0.002	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.893	-0.944	54.661	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.036	0.014	51.590	0.000	0.000	0.000	0.000	0.000	0.000
218	A	255	VAL	0	-0.021	-0.014	50.714	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	256	LEU	0	0.006	0.014	44.550	0.001	0.001	0.000	0.000	0.000	0.000
220	A	257	PHE	0	-0.005	-0.023	49.156	0.000	0.000	0.000	0.000	0.000	0.000
221	A	258	SER	0	0.042	0.001	48.164	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.842	0.920	48.300	0.058	0.058	0.000	0.000	0.000	0.000
223	A	260	ASP	-1	-0.791	-0.847	50.411	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	261	LYS	1	0.791	0.883	52.640	0.046	0.046	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.005	-0.020	52.531	0.000	0.000	0.000	0.000	0.000	0.000
226	A	263	GLN	0	-0.015	-0.006	47.995	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	264	LEU	0	0.009	0.013	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.028	-0.022	45.148	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	266	TYR	0	0.002	-0.020	46.850	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	267	TYR	0	0.044	0.025	48.966	0.002	0.002	0.000	0.000	0.000	0.000
231	A	268	PRO	0	-0.021	-0.004	49.525	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	269	SER	0	0.019	-0.003	49.709	0.002	0.002	0.000	0.000	0.000	0.000
233	A	270	GLN	0	-0.018	-0.008	50.469	0.002	0.002	0.000	0.000	0.000	0.000
234	A	271	LYS	1	0.813	0.914	53.038	0.047	0.047	0.000	0.000	0.000	0.000
235	A	272	ASN	0	-0.044	-0.035	54.794	0.000	0.000	0.000	0.000	0.000	0.000
236	A	273	ASP	-1	-0.829	-0.904	58.193	-0.041	-0.041	0.000	0.000	0.000	0.000
237	A	274	GLU	-1	-0.813	-0.898	60.532	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	275	SER	0	-0.049	-0.026	63.121	0.001	0.001	0.000	0.000	0.000	0.000
239	A	276	TYR	0	0.036	0.010	57.185	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.863	0.919	61.765	0.034	0.034	0.000	0.000	0.000	0.000
241	A	278	THR	0	0.000	-0.006	57.922	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	279	PRO	0	-0.016	0.006	57.336	0.002	0.002	0.000	0.000	0.000	0.000
243	A	280	LYS	1	0.952	0.976	60.019	0.034	0.034	0.000	0.000	0.000	0.000
244	A	281	GLU	-1	-0.814	-0.907	57.767	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.039	-0.023	55.403	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	283	LYS	1	0.833	0.905	55.089	0.045	0.045	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.850	-0.927	50.564	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.014	0.012	53.015	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.064	0.034	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	287	SER	0	-0.002	-0.017	45.263	0.002	0.002	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.092	-0.058	45.330	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.005	0.004	48.538	0.001	0.001	0.000	0.000	0.000	0.000
253	A	290	PHE	0	0.019	0.002	50.072	0.001	0.001	0.000	0.000	0.000	0.000
254	A	291	ASN	0	-0.032	-0.033	48.000	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.804	0.886	48.313	0.064	0.064	0.000	0.000	0.000	0.000
256	A	293	ASN	0	0.014	0.036	51.759	0.002	0.002	0.000	0.000	0.000	0.000
257	A	294	SER	0	0.032	0.019	53.713	0.002	0.002	0.000	0.000	0.000	0.000
258	A	295	TYR	0	-0.071	-0.034	55.275	0.003	0.003	0.000	0.000	0.000	0.000
259	A	296	LEU	0	-0.007	0.010	58.079	0.002	0.002	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.799	0.901	60.116	0.035	0.035	0.000	0.000	0.000	0.000
261	A	298	LYS	1	0.783	0.884	63.530	0.034	0.034	0.000	0.000	0.000	0.000
262	A	299	LEU	0	0.010	0.017	58.512	0.000	0.000	0.000	0.000	0.000	0.000
263	A	300	GLU	-1	-0.829	-0.925	62.659	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	301	LEU	0	0.008	0.007	59.375	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	302	ASN	0	-0.015	0.015	60.554	0.001	0.001	0.000	0.000	0.000	0.000
266	A	303	GLU	-1	-0.736	-0.880	63.164	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	304	GLY	0	-0.024	-0.011	62.782	0.000	0.000	0.000	0.000	0.000	0.000
268	A	305	LEU	0	-0.031	0.002	57.873	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.818	-0.883	57.580	-0.044	-0.044	0.000	0.000	0.000	0.000
270	A	307	LYS	1	0.812	0.893	49.933	0.062	0.062	0.000	0.000	0.000	0.000
271	A	308	ILE	0	0.011	0.007	55.099	0.000	0.000	0.000	0.000	0.000	0.000
272	A	309	GLY	0	0.043	0.024	51.050	0.000	0.000	0.000	0.000	0.000	0.000
273	A	310	THR	0	-0.067	-0.063	47.486	0.000	0.000	0.000	0.000	0.000	0.000
274	A	311	PHE	0	-0.011	-0.034	47.550	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	312	ALA	0	-0.021	0.020	51.041	0.000	0.000	0.000	0.000	0.000	0.000
276	A	313	PHE	0	0.046	0.013	52.500	0.000	0.000	0.000	0.000	0.000	0.000
277	A	314	ALA	0	0.036	0.033	51.283	0.001	0.001	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.821	-0.902	50.994	-0.064	-0.064	0.000	0.000	0.000	0.000
279	A	316	ALA	0	0.006	0.027	54.196	0.000	0.000	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.011	-0.025	56.048	0.002	0.002	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.892	0.934	58.580	0.044	0.044	0.000	0.000	0.000	0.000
282	A	319	LEU	0	0.000	0.017	59.259	0.001	0.001	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.849	-0.916	61.852	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.866	-0.922	65.198	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	322	ILE	0	0.021	0.000	60.648	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.033	0.006	64.780	0.001	0.001	0.000	0.000	0.000	0.000
287	A	324	LEU	0	0.003	-0.019	62.072	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	325	PRO	0	-0.005	0.026	62.941	0.001	0.001	0.000	0.000	0.000	0.000
289	A	326	ASN	0	-0.033	-0.061	65.556	0.000	0.000	0.000	0.000	0.000	0.000
290	A	327	SER	0	-0.021	-0.021	62.886	0.001	0.001	0.000	0.000	0.000	0.000
291	A	328	LEU	0	-0.051	-0.009	59.394	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	329	GLU	-1	-0.778	-0.877	59.706	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.039	-0.022	54.956	0.000	0.000	0.000	0.000	0.000	0.000
294	A	331	ILE	0	0.020	0.020	56.708	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	332	GLU	-1	-0.800	-0.908	50.144	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	333	ARG	1	0.961	0.973	47.246	0.067	0.067	0.000	0.000	0.000	0.000
297	A	334	LEU	0	-0.001	0.001	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.014	0.020	53.760	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	336	PHE	0	0.032	0.018	54.966	0.000	0.000	0.000	0.000	0.000	0.000
300	A	337	TYR	0	0.011	-0.007	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.071	0.042	55.748	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	339	ASN	0	-0.079	-0.051	57.246	0.000	0.000	0.000	0.000	0.000	0.000
303	A	340	LEU	0	0.014	-0.009	58.788	0.002	0.002	0.000	0.000	0.000	0.000
304	A	341	GLU	-1	-0.783	-0.878	61.792	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.044	-0.004	61.980	0.001	0.001	0.000	0.000	0.000	0.000
306	A	343	LYS	1	0.847	0.909	64.924	0.034	0.034	0.000	0.000	0.000	0.000
307	A	344	GLU	-1	-0.933	-0.949	67.896	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	345	LEU	0	-0.002	0.006	62.821	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	346	ILE	0	0.025	0.009	67.346	0.001	0.001	0.000	0.000	0.000	0.000
310	A	347	LEU	0	0.006	0.004	63.433	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	348	PRO	0	0.042	0.026	64.892	0.001	0.001	0.000	0.000	0.000	0.000
312	A	349	ASP	-1	-0.762	-0.875	67.450	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	350	ASN	0	-0.027	-0.020	66.596	0.001	0.001	0.000	0.000	0.000	0.000
314	A	351	VAL	0	-0.030	0.004	61.443	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	352	LYS	1	0.818	0.905	61.020	0.040	0.040	0.000	0.000	0.000	0.000
316	A	353	ASN	0	-0.056	-0.028	57.135	0.000	0.000	0.000	0.000	0.000	0.000
317	A	354	PHE	0	0.068	0.022	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	355	GLY	0	-0.004	0.001	54.629	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	356	LYS	1	0.865	0.940	52.700	0.055	0.055	0.000	0.000	0.000	0.000
320	A	357	HIS	0	-0.003	-0.025	53.910	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	358	VAL	0	-0.029	0.012	55.606	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	359	MET	0	-0.006	0.012	57.107	0.000	0.000	0.000	0.000	0.000	0.000
323	A	360	ASN	0	-0.057	-0.051	56.559	0.000	0.000	0.000	0.000	0.000	0.000
324	A	361	GLY	0	0.035	0.025	58.449	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.003	0.000	59.725	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	363	PRO	0	0.035	0.017	61.947	0.001	0.001	0.000	0.000	0.000	0.000
327	A	364	LYS	1	0.804	0.888	64.908	0.038	0.038	0.000	0.000	0.000	0.000
328	A	365	LEU	0	-0.003	0.020	64.951	0.001	0.001	0.000	0.000	0.000	0.000
329	A	366	LYS	1	0.915	0.953	67.668	0.031	0.031	0.000	0.000	0.000	0.000
330	A	367	SER	0	-0.065	-0.050	70.543	0.001	0.001	0.000	0.000	0.000	0.000
331	A	368	LEU	0	0.047	0.014	66.163	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	369	THR	0	0.011	0.012	69.668	0.001	0.001	0.000	0.000	0.000	0.000
333	A	370	ILE	0	-0.017	-0.016	67.870	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	371	GLY	0	0.082	0.028	69.212	0.001	0.001	0.000	0.000	0.000	0.000
335	A	372	ASN	0	-0.053	-0.047	70.695	0.000	0.000	0.000	0.000	0.000	0.000
336	A	373	ASN	0	-0.018	0.000	69.552	0.001	0.001	0.000	0.000	0.000	0.000
337	A	374	ILE	0	-0.010	0.016	66.070	0.000	0.000	0.000	0.000	0.000	0.000
338	A	375	ASN	0	-0.070	-0.047	68.300	0.001	0.001	0.000	0.000	0.000	0.000
339	A	376	SER	0	-0.013	-0.019	65.236	0.000	0.000	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.008	0.008	64.552	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	378	PRO	0	0.006	0.010	59.410	0.000	0.000	0.000	0.000	0.000	0.000
342	A	379	SER	0	0.011	-0.030	58.617	0.001	0.001	0.000	0.000	0.000	0.000
343	A	380	PHE	0	-0.022	-0.036	56.840	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.008	0.016	58.771	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	382	LEU	0	0.033	0.019	60.981	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	383	SER	0	0.003	0.002	59.099	0.000	0.000	0.000	0.000	0.000	0.000
347	A	384	GLY	0	0.017	0.005	60.219	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	385	VAL	0	0.009	0.005	60.342	0.001	0.001	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.007	-0.011	62.718	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.857	-0.938	65.676	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	388	SER	0	-0.044	-0.024	68.326	0.001	0.001	0.000	0.000	0.000	0.000
352	A	389	LEU	0	-0.054	-0.010	67.569	0.001	0.001	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.839	0.919	70.752	0.028	0.028	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.822	-0.898	73.298	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.015	0.009	69.116	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	393	HIS	0	-0.026	-0.012	72.567	0.001	0.001	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.017	-0.017	71.486	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	395	LYS	1	0.840	0.906	73.401	0.030	0.030	0.000	0.000	0.000	0.000
359	A	396	ASN	0	-0.005	-0.008	72.333	0.001	0.001	0.000	0.000	0.000	0.000
360	A	397	LYS	1	0.873	0.936	74.487	0.025	0.025	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.014	0.011	73.097	0.001	0.001	0.000	0.000	0.000	0.000
362	A	399	THR	0	0.011	-0.033	75.761	0.000	0.000	0.000	0.000	0.000	0.000
363	A	400	GLU	-1	-0.878	-0.905	72.129	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	401	PHE	0	-0.032	-0.006	70.721	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	402	SER	0	-0.001	0.014	68.014	0.000	0.000	0.000	0.000	0.000	0.000
366	A	403	VAL	0	0.009	0.002	66.986	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	404	LYS	1	0.929	0.970	62.330	0.038	0.038	0.000	0.000	0.000	0.000
368	A	405	LYS	1	0.899	0.941	65.250	0.031	0.031	0.000	0.000	0.000	0.000
369	A	406	ASP	-1	-0.784	-0.871	59.828	-0.042	-0.042	0.000	0.000	0.000	0.000
370	A	407	THR	0	-0.085	-0.040	61.717	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	408	PHE	0	0.018	-0.006	63.387	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	409	ALA	0	-0.010	0.003	62.124	0.000	0.000	0.000	0.000	0.000	0.000
373	A	410	ILE	0	0.006	-0.005	64.047	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	411	PRO	0	0.046	0.022	66.914	0.000	0.000	0.000	0.000	0.000	0.000
375	A	412	GLU	-1	-0.791	-0.881	69.888	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	413	THR	0	-0.012	-0.017	73.016	0.001	0.001	0.000	0.000	0.000	0.000
377	A	414	VAL	0	-0.077	-0.010	70.177	0.001	0.001	0.000	0.000	0.000	0.000
378	A	415	LYS	1	0.908	0.944	73.676	0.026	0.026	0.000	0.000	0.000	0.000
379	A	416	PHE	0	0.039	0.010	70.177	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	417	TYR	0	-0.067	-0.032	75.712	0.001	0.001	0.000	0.000	0.000	0.000
381	A	418	VAL	0	0.009	-0.004	75.517	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	419	THR	0	0.016	-0.016	77.688	0.001	0.001	0.000	0.000	0.000	0.000
383	A	420	SER	0	0.001	-0.003	79.457	0.001	0.001	0.000	0.000	0.000	0.000
384	A	421	GLU	-1	-0.781	-0.887	80.312	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	422	HIS	0	0.021	0.021	76.492	0.000	0.000	0.000	0.000	0.000	0.000
386	A	423	ILE	0	0.013	0.007	74.688	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	424	LYS	1	0.859	0.914	75.728	0.023	0.023	0.000	0.000	0.000	0.000
388	A	425	ASP	-1	-0.827	-0.897	77.295	-0.024	-0.024	0.000	0.000	0.000	0.000
389	A	426	VAL	0	-0.027	-0.007	72.016	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	427	LEU	0	-0.015	0.001	71.461	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	428	LYS	1	0.845	0.900	73.223	0.024	0.024	0.000	0.000	0.000	0.000
392	A	429	SER	0	-0.030	0.006	73.581	0.000	0.000	0.000	0.000	0.000	0.000
393	A	430	ASN	0	-0.091	-0.075	68.842	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	431	LEU	0	0.025	0.023	68.902	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	432	SER	0	-0.012	-0.004	67.041	0.000	0.000	0.000	0.000	0.000	0.000
396	A	433	THR	0	-0.058	-0.040	69.194	0.000	0.000	0.000	0.000	0.000	0.000
397	A	434	SER	0	-0.034	-0.031	72.153	0.000	0.000	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.072	-0.035	72.217	0.000	0.000	0.000	0.000	0.000	0.000
399	A	436	ASP	-1	-0.850	-0.913	75.766	-0.024	-0.024	0.000	0.000	0.000	0.000
400	A	437	ILE	0	-0.027	-0.014	76.101	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	438	ILE	0	-0.005	0.007	79.028	0.001	0.001	0.000	0.000	0.000	0.000
402	A	439	VAL	0	-0.025	-0.014	80.441	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	440	GLU	-1	-0.894	-0.945	81.870	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	441	LYS	1	0.909	0.954	83.749	0.021	0.021	0.000	0.000	0.000	0.000
405	A	442	VAL	0	0.050	0.028	86.032	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:THR)