FMO DATABASE

FMODB ID: LN8M9

Calculation Name: 3M4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y1J9

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:

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	440
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8107320.01804
FMO2-HF: Nuclear repulsion	7935146.259223
FMO2-HF: Total energy	-172173.758818
FMO2-MP2: Total energy	-172680.394364

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-1.476	0.708	0.008	-0.769	-1.422	0.003

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.024

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	9	PRO	0	0.045	0.029	3.852	-1.579	-0.252	-0.007	-0.561	-0.759	0.003
4	A	10	GLN	0	0.059	0.017	6.532	0.318	0.318	0.000	0.000	0.000	0.000
5	A	11	GLN	0	-0.047	-0.011	8.252	0.114	0.114	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.075	0.044	8.288	0.056	0.056	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.003	0.002	5.167	0.026	0.026	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.802	0.875	9.656	0.060	0.060	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.837	0.907	13.134	-0.083	-0.083	0.000	0.000	0.000	0.000
10	A	16	TYR	0	0.029	-0.029	11.920	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.961	0.979	10.506	-0.336	-0.336	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.047	-0.019	15.172	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.023	-0.002	17.304	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.032	-0.011	14.266	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.020	0.018	18.130	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.936	-0.975	16.973	0.137	0.137	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.719	-0.822	16.654	0.175	0.175	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.031	-0.020	13.025	0.030	0.030	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.059	-0.028	11.863	0.119	0.119	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.880	-0.946	11.763	0.277	0.277	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.028	-0.010	11.437	0.033	0.033	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.009	-0.019	7.466	0.036	0.036	0.000	0.000	0.000	0.000
23	A	29	SER	0	0.028	0.028	7.415	0.150	0.150	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.015	0.005	8.976	-0.110	-0.110	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.044	-0.029	6.200	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.962	-0.960	3.666	0.915	1.292	0.012	-0.092	-0.297	0.000
27	A	33	GLN	0	-0.051	-0.032	5.048	-0.805	-0.739	-0.001	0.000	-0.065	0.000
28	A	34	GLY	0	-0.018	0.013	8.536	0.007	0.007	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.019	-0.015	10.011	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.003	0.002	10.990	0.029	0.029	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.838	0.926	13.307	-0.096	-0.096	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.883	0.932	16.850	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.078	0.034	19.641	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.058	-0.022	23.201	0.006	0.006	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.818	0.907	26.396	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	42	TRP	0	0.074	0.047	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.013	-0.023	33.397	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	PRO	0	-0.014	-0.022	35.683	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.088	-0.027	38.267	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.751	0.876	37.780	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.035	0.020	41.543	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.035	0.033	43.130	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.000	0.005	39.446	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.007	-0.002	36.092	0.001	0.001	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.750	-0.859	38.131	0.018	0.018	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.023	0.017	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.013	-0.016	33.170	0.000	0.000	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.069	-0.054	35.615	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.029	-0.019	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.129	-0.104	37.225	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	57	HIS	0	-0.161	-0.074	28.432	0.000	0.000	0.000	0.000	0.000	0.000
52	A	58	SER	0	-0.040	-0.055	32.118	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.839	-0.909	34.242	0.018	0.018	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.891	-0.923	32.510	0.015	0.015	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.084	-0.027	29.625	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.038	0.017	26.234	0.003	0.003	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.028	0.015	27.996	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.038	-0.023	25.337	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	PRO	0	-0.009	-0.018	23.620	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.024	-0.027	21.062	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.004	-0.007	27.093	0.000	0.000	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.008	0.016	30.006	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.830	-0.908	31.725	0.040	0.040	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.014	-0.008	28.607	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.034	0.026	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.003	-0.007	22.162	0.007	0.007	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.032	0.008	23.233	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.057	-0.041	21.174	0.007	0.007	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.042	0.033	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.059	0.030	26.183	0.004	0.004	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.026	-0.005	27.164	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.885	0.947	28.461	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.037	0.024	31.415	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.065	0.020	33.722	0.002	0.002	0.000	0.000	0.000	0.000
75	A	81	LEU	0	0.032	0.039	33.698	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.008	0.004	29.393	0.004	0.004	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.029	-0.025	32.460	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.034	0.011	35.083	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.000	-0.006	34.051	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.014	-0.020	35.123	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.791	-0.888	30.231	0.035	0.035	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.056	-0.037	25.920	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	SER	0	-0.002	0.008	23.416	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	GLN	0	-0.042	-0.035	22.913	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.793	-0.866	17.381	0.118	0.118	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.082	0.017	19.176	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.020	-0.021	18.345	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.008	0.002	20.459	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.089	-0.028	22.077	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.057	0.038	23.526	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.006	0.017	24.169	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.043	0.019	26.956	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.060	-0.044	29.243	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.010	0.006	29.168	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.001	0.003	31.046	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.018	0.007	33.067	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.010	0.006	35.936	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.882	0.917	38.055	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.036	-0.020	41.654	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	GLY	0	-0.032	-0.016	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.805	-0.876	40.545	0.031	0.031	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.853	0.927	42.939	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.011	-0.012	36.486	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.011	0.013	34.958	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.799	-0.882	30.141	0.059	0.059	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.008	0.004	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	CYS	0	-0.073	-0.048	26.637	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.078	0.057	26.890	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.039	-0.003	26.216	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.008	-0.019	23.152	0.005	0.005	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.048	0.007	26.134	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.047	-0.007	26.146	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.834	0.909	22.386	-0.096	-0.096	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.024	-0.040	28.465	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.033	-0.019	30.427	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	122	GLN	0	-0.012	0.000	28.161	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.021	0.002	32.488	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.026	0.001	34.871	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.008	0.011	35.334	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	126	GLN	0	-0.017	-0.025	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	MET	0	-0.045	-0.015	38.072	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.915	0.955	40.458	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.030	0.028	41.877	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.934	0.968	43.650	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.052	0.032	43.856	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.072	-0.023	42.706	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.024	0.030	35.473	0.001	0.001	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.029	-0.005	37.606	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.011	-0.006	32.775	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.004	-0.023	32.242	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.769	-0.895	26.517	0.072	0.072	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.011	0.007	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.027	-0.009	24.687	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.067	0.027	29.214	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.937	0.963	24.328	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.883	0.946	21.335	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.070	0.028	28.258	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.817	0.905	31.690	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.053	0.021	27.210	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.015	0.028	29.749	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	SER	0	0.003	0.002	31.192	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.823	-0.900	33.055	0.037	0.037	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.022	-0.020	29.156	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	ILE	0	0.018	0.013	32.713	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.829	-0.909	35.458	0.028	0.028	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.795	0.895	29.999	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	153	TRP	0	0.041	0.016	32.268	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.045	0.034	36.017	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.058	-0.037	36.674	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	SER	0	0.036	0.018	39.842	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.056	-0.035	42.173	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.034	0.011	38.318	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.021	-0.006	39.974	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	VAL	0	0.002	0.012	34.479	0.002	0.002	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.033	-0.022	35.647	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.006	-0.011	33.369	0.005	0.005	0.000	0.000	0.000	0.000
157	A	163	HIS	0	0.020	-0.001	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.027	0.024	32.630	0.003	0.003	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.040	-0.002	31.268	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.057	0.030	34.427	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.802	-0.879	36.714	0.028	0.028	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.001	0.007	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.040	0.017	38.916	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.029	-0.026	41.428	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	HIS	1	0.835	0.932	42.889	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	172	PHE	0	0.015	0.000	41.074	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	SER	0	-0.008	-0.014	43.275	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	GLY	0	-0.010	-0.017	43.950	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.034	0.000	43.042	0.000	0.000	0.000	0.000	0.000	0.000
170	A	176	PHE	0	0.008	-0.006	39.948	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.820	-0.902	42.201	0.026	0.026	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.803	0.894	36.312	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.009	0.000	33.870	0.000	0.000	0.000	0.000	0.000	0.000
174	A	180	VAL	0	0.000	0.008	29.329	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.011	-0.025	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.728	-0.819	23.575	0.093	0.093	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.013	0.005	24.100	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	184	PRO	0	-0.043	-0.032	21.630	0.008	0.008	0.000	0.000	0.000	0.000
179	A	185	CYS	0	-0.007	0.012	18.981	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.057	-0.057	15.087	0.016	0.016	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.052	0.028	14.041	0.008	0.008	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.724	-0.848	11.084	0.189	0.189	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.005	0.005	10.749	0.049	0.049	0.000	0.000	0.000	0.000
184	A	190	MET	0	-0.070	-0.053	12.288	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	191	PHE	0	0.007	0.008	6.715	0.021	0.021	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.804	0.879	7.286	0.025	0.025	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.861	0.937	8.273	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.826	-0.914	10.138	0.387	0.387	0.000	0.000	0.000	0.000
189	A	195	PRO	0	0.033	0.012	5.999	0.014	0.014	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.091	-0.052	7.310	0.003	0.003	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.044	0.027	10.207	-0.074	-0.074	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.034	-0.009	3.882	-0.536	-0.122	0.004	-0.116	-0.301	0.000
193	A	199	LYS	1	0.771	0.875	7.192	-0.648	-0.648	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.872	-0.930	8.399	0.107	0.107	0.000	0.000	0.000	0.000
195	A	201	TRP	0	-0.036	-0.006	9.967	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	202	THR	0	0.014	0.003	11.139	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.829	-0.920	13.513	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.928	-0.960	15.339	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.041	-0.025	15.552	0.016	0.016	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.015	0.006	16.267	0.007	0.007	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.035	0.023	19.220	0.001	0.001	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.067	-0.030	20.560	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	CYS	0	-0.055	-0.035	18.959	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.041	-0.010	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.981	0.995	24.777	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	212	ARG	1	1.007	1.010	24.265	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	213	GLN	0	-0.021	-0.046	21.574	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	214	GLN	0	0.028	0.019	27.168	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.931	-0.971	29.226	0.034	0.034	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.042	-0.019	27.203	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	217	LEU	0	0.029	0.010	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.005	0.004	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.093	-0.038	34.698	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.006	-0.010	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	221	ILE	0	0.035	0.026	35.389	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.903	0.948	38.031	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	223	MET	0	-0.051	0.000	36.822	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.033	0.014	38.030	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	LYS	1	0.919	0.947	41.443	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	226	ASN	0	0.011	0.001	43.613	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.845	0.906	43.804	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	228	GLY	0	0.014	0.025	41.902	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.053	-0.037	37.241	0.001	0.001	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.005	-0.002	33.049	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.010	-0.002	29.122	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.021	-0.022	23.748	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.005	-0.045	23.902	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	THR	0	0.028	0.019	19.370	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	CYS	0	-0.026	-0.009	16.771	0.005	0.005	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.028	-0.027	15.164	0.033	0.033	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.007	0.001	11.635	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.050	0.027	16.331	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.030	0.021	18.076	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.737	-0.847	19.217	0.072	0.072	0.000	0.000	0.000	0.000
235	A	241	GLU	-1	-0.714	-0.817	18.482	0.088	0.088	0.000	0.000	0.000	0.000
236	A	242	ASN	0	-0.046	-0.021	19.585	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.678	-0.803	23.088	0.087	0.087	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.821	-0.898	24.518	0.047	0.047	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.071	-0.011	25.506	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.029	-0.033	27.476	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	247	SER	0	0.014	-0.003	29.596	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	248	TRP	0	0.066	0.041	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.056	-0.033	31.152	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.008	-0.013	34.020	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	GLU	-1	-0.879	-0.912	33.780	0.034	0.034	0.000	0.000	0.000	0.000
246	A	252	ASN	0	-0.104	-0.048	35.461	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.035	-0.019	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	254	PRO	0	-0.016	0.011	39.604	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.037	-0.024	36.271	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	THR	0	-0.024	-0.022	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	257	ILE	0	0.028	0.012	32.408	0.001	0.001	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.811	-0.862	35.110	0.034	0.034	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.816	-0.896	33.851	0.041	0.041	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.028	-0.016	29.598	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	261	PRO	0	-0.017	-0.007	32.261	0.002	0.002	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.005	0.003	28.346	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	THR	0	-0.002	0.001	32.449	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.047	-0.019	25.900	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	265	SER	0	0.011	0.001	28.484	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	VAL	0	-0.023	-0.008	24.262	0.002	0.002	0.000	0.000	0.000	0.000
261	A	267	SER	0	-0.022	-0.035	21.524	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.013	-0.002	23.978	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.005	-0.005	23.950	0.009	0.009	0.000	0.000	0.000	0.000
264	A	270	ARG	1	0.838	0.924	19.627	-0.125	-0.125	0.000	0.000	0.000	0.000
265	A	271	SER	0	0.034	-0.002	25.835	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.886	-0.945	25.724	0.069	0.069	0.000	0.000	0.000	0.000
267	A	273	TRP	0	-0.085	-0.049	18.824	0.007	0.007	0.000	0.000	0.000	0.000
268	A	274	GLY	0	0.011	-0.002	25.675	0.001	0.001	0.000	0.000	0.000	0.000
269	A	275	SER	0	-0.036	-0.044	28.763	0.000	0.000	0.000	0.000	0.000	0.000
270	A	276	VAL	0	-0.039	-0.006	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	277	ALA	0	0.004	-0.002	33.136	0.003	0.003	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.038	0.006	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	279	LEU	0	0.005	0.001	28.318	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.813	-0.889	28.947	0.051	0.051	0.000	0.000	0.000	0.000
275	A	281	LYS	1	0.770	0.879	30.309	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	282	THR	0	-0.104	-0.052	27.167	0.002	0.002	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.013	0.000	23.950	0.001	0.001	0.000	0.000	0.000	0.000
278	A	284	ARG	1	0.700	0.810	18.360	-0.114	-0.114	0.000	0.000	0.000	0.000
279	A	285	ILE	0	-0.025	-0.006	17.805	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	286	TRP	0	0.037	-0.001	15.202	0.019	0.019	0.000	0.000	0.000	0.000
281	A	287	PRO	0	-0.001	-0.003	12.236	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.013	-0.023	13.438	0.011	0.011	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.817	0.914	15.077	-0.137	-0.137	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.762	-0.842	18.539	0.093	0.093	0.000	0.000	0.000	0.000
285	A	291	GLN	0	0.012	-0.001	18.166	0.009	0.009	0.000	0.000	0.000	0.000
286	A	292	GLY	0	0.003	-0.009	17.723	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	293	GLU	-1	-0.809	-0.874	12.460	0.156	0.156	0.000	0.000	0.000	0.000
288	A	294	GLY	0	0.072	0.027	13.627	0.028	0.028	0.000	0.000	0.000	0.000
289	A	295	HIS	0	-0.047	-0.035	16.023	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	296	PHE	0	0.049	0.039	19.237	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.029	-0.032	21.878	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	298	ALA	0	0.035	0.029	25.547	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.872	0.928	28.922	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.024	0.023	31.828	0.000	0.000	0.000	0.000	0.000	0.000
295	A	301	THR	0	-0.041	-0.035	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	302	PHE	0	0.010	0.006	39.242	0.000	0.000	0.000	0.000	0.000	0.000
297	A	303	HIS	0	-0.004	-0.025	41.094	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.021	0.018	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	GLN	0	-0.024	-0.026	45.586	0.001	0.001	0.000	0.000	0.000	0.000
300	A	306	ASN	0	-0.031	-0.013	42.129	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.020	0.019	46.467	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	308	MET	0	-0.006	0.009	47.261	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	HIS	0	-0.010	0.005	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	319	LYS	1	0.925	0.968	53.349	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.022	-0.034	52.222	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.043	0.026	54.918	0.001	0.001	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.007	0.023	56.209	0.000	0.000	0.000	0.000	0.000	0.000
308	A	323	THR	0	-0.009	-0.012	58.287	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	324	LYS	1	0.979	0.971	61.087	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	325	GLU	-1	-0.794	-0.881	61.531	0.010	0.010	0.000	0.000	0.000	0.000
311	A	326	GLN	0	0.010	0.015	56.253	0.000	0.000	0.000	0.000	0.000	0.000
312	A	327	GLU	-1	-0.855	-0.939	59.096	0.013	0.013	0.000	0.000	0.000	0.000
313	A	328	LYS	1	0.830	0.943	61.025	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	329	LEU	0	-0.021	-0.016	58.770	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	TRP	0	0.034	0.011	53.106	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	THR	0	-0.002	0.009	58.178	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.928	-0.969	61.169	0.011	0.011	0.000	0.000	0.000	0.000
318	A	333	PHE	0	-0.004	-0.003	52.529	0.000	0.000	0.000	0.000	0.000	0.000
319	A	334	SER	0	-0.038	-0.041	56.860	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	ASN	0	-0.026	-0.019	57.832	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	ASP	-1	-0.954	-0.977	58.342	0.012	0.012	0.000	0.000	0.000	0.000
322	A	337	PHE	0	-0.023	-0.047	50.934	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	HIS	0	-0.033	-0.001	55.589	0.001	0.001	0.000	0.000	0.000	0.000
324	A	339	TYR	0	-0.083	-0.063	50.118	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.935	-0.974	55.282	0.014	0.014	0.000	0.000	0.000	0.000
326	A	341	ALA	0	-0.046	-0.019	53.255	0.001	0.001	0.000	0.000	0.000	0.000
327	A	342	THR	0	-0.027	-0.017	51.367	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	GLY	0	-0.059	-0.037	50.723	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ARG	1	0.862	0.890	51.763	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	345	LEU	0	0.024	0.018	51.746	0.001	0.001	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.053	-0.021	49.626	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	VAL	0	-0.004	-0.004	51.488	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	PHE	0	0.011	0.001	47.910	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	ASN	0	-0.031	-0.031	47.522	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	ASP	-1	-0.853	-0.935	49.773	0.015	0.015	0.000	0.000	0.000	0.000
336	A	351	HIS	1	0.768	0.888	46.781	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	352	LEU	0	0.044	0.028	49.171	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	TRP	0	-0.036	-0.030	42.275	0.001	0.001	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.704	-0.813	47.991	0.018	0.018	0.000	0.000	0.000	0.000
340	A	355	VAL	0	-0.025	-0.015	46.666	0.001	0.001	0.000	0.000	0.000	0.000
341	A	356	PRO	0	0.020	0.002	44.856	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.780	-0.866	48.188	0.018	0.018	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.034	-0.014	47.187	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.020	-0.009	46.697	0.001	0.001	0.000	0.000	0.000	0.000
345	A	360	PRO	0	0.014	0.020	45.938	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	361	SER	0	-0.013	-0.042	48.310	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	LEU	0	-0.014	-0.006	44.174	0.001	0.001	0.000	0.000	0.000	0.000
348	A	363	ASP	-1	-0.849	-0.909	46.126	0.018	0.018	0.000	0.000	0.000	0.000
349	A	364	GLY	0	0.017	0.007	46.017	0.000	0.000	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.038	-0.009	40.823	0.001	0.001	0.000	0.000	0.000	0.000
351	A	366	LYS	1	0.821	0.892	36.839	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	367	VAL	0	-0.002	-0.004	38.528	0.002	0.002	0.000	0.000	0.000	0.000
353	A	368	VAL	0	-0.057	-0.036	35.565	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	369	ARG	1	0.797	0.880	37.726	-0.031	-0.031	0.000	0.000	0.000	0.000
355	A	370	THR	0	0.008	0.006	40.297	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.061	0.034	42.625	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	372	LEU	0	0.006	0.005	43.190	0.001	0.001	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.044	-0.023	43.812	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.030	0.039	45.625	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	GLY	0	0.023	0.004	48.485	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ASP	-1	-0.855	-0.894	47.905	0.020	0.020	0.000	0.000	0.000	0.000
362	A	377	PHE	0	0.039	0.020	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	378	LYS	1	0.783	0.879	48.974	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.932	0.946	55.183	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	380	ASN	0	-0.020	-0.009	58.486	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ARG	1	0.832	0.913	53.716	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.081	0.037	51.799	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	GLU	-1	-0.830	-0.906	50.907	0.015	0.015	0.000	0.000	0.000	0.000
369	A	384	PRO	0	0.057	0.043	50.179	0.001	0.001	0.000	0.000	0.000	0.000
370	A	385	SER	0	-0.026	-0.029	44.960	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	TYR	0	0.008	0.001	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	387	ALA	0	0.042	0.017	41.809	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	LEU	0	0.016	0.020	42.751	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ALA	0	-0.023	0.005	44.451	0.000	0.000	0.000	0.000	0.000	0.000
375	A	390	LEU	0	-0.031	-0.008	38.110	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	ALA	0	-0.005	0.014	41.470	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	THR	0	-0.012	-0.006	43.511	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.843	0.889	43.826	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	394	LYN	0	-0.008	0.026	47.305	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	ILE	0	0.053	0.003	46.423	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLU	-1	-0.875	-0.933	50.899	0.015	0.015	0.000	0.000	0.000	0.000
382	A	397	ASN	0	-0.070	-0.041	54.122	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.007	0.018	50.463	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	PRO	0	0.021	0.020	54.699	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	CYS	0	-0.008	0.012	51.477	0.001	0.001	0.000	0.000	0.000	0.000
386	A	401	LEU	0	-0.048	-0.030	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	PRO	0	0.031	0.015	49.826	0.001	0.001	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.045	-0.010	44.552	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	404	THR	0	0.026	-0.013	46.510	0.000	0.000	0.000	0.000	0.000	0.000
390	A	405	GLN	0	0.106	0.030	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	406	LYS	1	0.912	0.952	41.956	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.738	-0.822	43.986	0.012	0.012	0.000	0.000	0.000	0.000
393	A	408	TRP	0	-0.004	0.003	35.687	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	GLN	0	0.003	0.002	38.067	0.000	0.000	0.000	0.000	0.000	0.000
395	A	410	SER	0	0.024	0.000	40.796	0.001	0.001	0.000	0.000	0.000	0.000
396	A	411	TYR	0	-0.089	-0.057	42.384	0.001	0.001	0.000	0.000	0.000	0.000
397	A	412	THR	0	-0.004	-0.014	37.956	0.001	0.001	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.011	0.014	39.159	0.001	0.001	0.000	0.000	0.000	0.000
399	A	414	GLY	0	-0.053	-0.033	40.546	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.879	-0.926	43.347	0.012	0.012	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.048	-0.019	46.328	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	PHE	0	0.027	0.015	48.269	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	GLN	0	-0.024	-0.019	51.099	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ARG	1	0.782	0.846	50.871	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.820	-0.881	55.964	0.008	0.008	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.060	0.021	59.792	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.096	-0.070	60.367	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	GLN	0	0.053	0.034	58.043	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	GLY	0	0.020	0.027	58.097	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	TRP	0	0.008	-0.012	51.619	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	VAL	0	0.015	0.013	52.072	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	LEU	0	0.016	0.021	46.508	0.001	0.001	0.000	0.000	0.000	0.000
413	A	428	LEU	0	-0.026	-0.021	46.254	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	429	VAL	0	0.018	0.003	46.073	0.001	0.001	0.000	0.000	0.000	0.000
415	A	430	LEU	0	-0.025	-0.002	40.865	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	ASP	-1	-0.796	-0.887	43.923	0.017	0.017	0.000	0.000	0.000	0.000
417	A	432	LYS	1	0.844	0.894	44.524	-0.017	-0.017	0.000	0.000	0.000	0.000
418	A	433	ILE	0	-0.019	-0.003	39.134	0.001	0.001	0.000	0.000	0.000	0.000
419	A	434	PRO	0	0.015	0.016	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	435	VAL	0	-0.031	-0.014	40.796	0.001	0.001	0.000	0.000	0.000	0.000
421	A	436	GLY	0	0.056	0.011	41.777	0.001	0.001	0.000	0.000	0.000	0.000
422	A	437	PHE	0	0.036	0.029	44.286	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	438	GLY	0	0.002	0.010	47.259	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.833	0.927	49.975	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	440	GLN	0	0.021	0.030	53.665	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.057	-0.042	56.129	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	LYS	1	0.941	0.954	58.628	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	443	GLY	0	0.051	0.045	59.301	0.000	0.000	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.049	-0.013	54.951	0.000	0.000	0.000	0.000	0.000	0.000
430	A	445	VAL	0	0.023	0.016	50.600	0.000	0.000	0.000	0.000	0.000	0.000
431	A	446	LYS	1	0.940	0.956	51.245	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	447	ASN	0	-0.018	-0.018	44.387	0.001	0.001	0.000	0.000	0.000	0.000
433	A	448	PHE	0	-0.028	-0.028	46.888	0.000	0.000	0.000	0.000	0.000	0.000
434	A	449	PHE	0	0.061	0.061	37.369	0.001	0.001	0.000	0.000	0.000	0.000
435	A	450	PRO	0	0.037	0.012	39.321	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	451	LYS	1	0.963	0.962	39.833	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	452	GLY	0	-0.016	-0.002	37.322	0.000	0.000	0.000	0.000	0.000	0.000
438	A	453	LEU	0	-0.008	-0.002	34.278	0.002	0.002	0.000	0.000	0.000	0.000
439	A	454	ARG	1	0.755	0.916	36.003	-0.019	-0.019	0.000	0.000	0.000	0.000
440	A	455	PHE	0	0.000	0.002	33.570	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)