FMO DATABASE

FMODB ID: 9MYK2

Calculation Name: 1QDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDM

Chain ID: A

ChEMBL ID:

UniProt ID: P42210

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7563712.28957
FMO2-HF: Nuclear repulsion	7396774.05958
FMO2-HF: Total energy	-166938.22999
FMO2-MP2: Total energy	-167417.35211

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:VAL)

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

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.
-10.005	-8.265	18.907	-6.838	-13.805	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	ILE	0	-0.008	0.008	2.469	-2.504	0.124	0.609	-1.164	-2.073	0.003
4	A	9	ALA	0	0.047	0.038	5.231	0.052	0.101	-0.001	-0.002	-0.046	0.000
5	A	10	LEU	0	-0.011	-0.005	8.621	-0.091	-0.091	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.964	0.973	11.674	0.044	0.044	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.867	0.921	15.145	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.802	0.921	18.211	0.050	0.050	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.043	-0.001	21.138	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.031	0.034	23.824	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	16	ASP	-1	-0.860	-0.924	26.473	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.962	0.980	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.019	-0.003	30.941	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	SER	0	-0.008	0.011	28.152	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.864	0.912	30.139	0.021	0.021	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.008	0.010	32.703	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.010	0.000	31.662	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.003	-0.030	30.444	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.018	0.005	32.696	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.066	-0.017	35.966	0.000	0.000	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.043	-0.031	33.533	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	2	GLU	-1	-0.878	-0.928	33.217	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	3	GLU	-1	-1.030	-1.050	33.389	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	4	GLU	-1	-0.890	-0.938	33.454	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	5	GLY	0	-0.059	-0.038	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	6	ASP	-1	-0.886	-0.966	27.357	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	7	ILE	0	0.063	0.028	25.311	0.003	0.003	0.000	0.000	0.000	0.000
28	A	8	VAL	0	-0.056	-0.015	23.122	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	9	ALA	0	-0.002	0.005	25.576	0.001	0.001	0.000	0.000	0.000	0.000
30	A	10	LEU	0	-0.013	-0.006	27.846	0.006	0.006	0.000	0.000	0.000	0.000
31	A	11	LYS	1	0.734	0.896	20.011	0.159	0.159	0.000	0.000	0.000	0.000
32	A	12	ASN	0	0.083	0.048	25.543	0.000	0.000	0.000	0.000	0.000	0.000
33	A	13	TYR	0	0.006	-0.034	19.547	0.005	0.005	0.000	0.000	0.000	0.000
34	A	14	MET	0	-0.096	-0.013	23.114	0.002	0.002	0.000	0.000	0.000	0.000
35	A	15	ASN	0	-0.008	0.014	24.986	0.012	0.012	0.000	0.000	0.000	0.000
36	A	16	ALA	0	0.062	0.042	19.566	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	17	GLN	0	-0.002	-0.012	19.776	0.019	0.019	0.000	0.000	0.000	0.000
38	A	18	TYR	0	0.019	0.023	14.793	0.014	0.014	0.000	0.000	0.000	0.000
39	A	19	PHE	0	-0.047	-0.019	14.562	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	20	GLY	0	0.082	0.027	10.517	0.025	0.025	0.000	0.000	0.000	0.000
41	A	21	GLU	-1	-0.969	-0.980	9.776	-0.162	-0.162	0.000	0.000	0.000	0.000
42	A	22	ILE	0	0.015	0.020	8.304	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	23	GLY	0	0.007	-0.020	9.751	0.064	0.064	0.000	0.000	0.000	0.000
44	A	24	VAL	0	-0.004	0.021	11.457	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	25	GLY	0	0.006	-0.015	14.138	0.035	0.035	0.000	0.000	0.000	0.000
46	A	26	THR	0	-0.006	-0.022	14.848	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	27	PRO	0	0.019	-0.006	16.578	0.017	0.017	0.000	0.000	0.000	0.000
48	A	28	PRO	0	-0.024	0.014	12.539	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	29	GLN	0	0.028	0.021	14.494	0.033	0.033	0.000	0.000	0.000	0.000
50	A	30	LYS	1	0.931	0.966	10.357	0.228	0.228	0.000	0.000	0.000	0.000
51	A	31	PHE	0	0.000	-0.003	13.622	0.022	0.022	0.000	0.000	0.000	0.000
52	A	32	THR	0	0.008	0.021	13.373	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	33	VAL	0	-0.032	-0.007	11.832	0.005	0.005	0.000	0.000	0.000	0.000
54	A	34	ILE	0	0.021	0.027	13.832	0.004	0.004	0.000	0.000	0.000	0.000
55	A	35	PHE	0	-0.010	-0.014	7.787	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	36	ASP	-1	-0.684	-0.838	12.454	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	37	THR	0	-0.018	0.012	13.447	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	38	GLY	0	0.025	0.004	15.458	0.006	0.006	0.000	0.000	0.000	0.000
59	A	39	SER	0	0.002	0.003	17.635	0.026	0.026	0.000	0.000	0.000	0.000
60	A	40	SER	0	-0.035	-0.059	16.778	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	41	ASN	0	0.007	0.006	17.291	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	42	LEU	0	0.019	0.022	12.894	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	43	TRP	0	-0.028	-0.043	16.049	0.012	0.012	0.000	0.000	0.000	0.000
64	A	44	VAL	0	-0.003	0.014	16.221	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	45	PRO	0	0.081	0.054	19.252	0.007	0.007	0.000	0.000	0.000	0.000
66	A	46	SER	0	0.031	-0.008	21.993	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	47	ALA	0	-0.055	-0.036	24.465	0.010	0.010	0.000	0.000	0.000	0.000
68	A	48	LYS	1	0.910	0.944	26.506	0.102	0.102	0.000	0.000	0.000	0.000
69	A	49	CYS	0	-0.012	0.013	26.473	0.001	0.001	0.000	0.000	0.000	0.000
70	A	50	TYR	0	-0.023	-0.015	29.218	0.002	0.002	0.000	0.000	0.000	0.000
71	A	51	PHE	0	0.050	0.014	32.585	0.003	0.003	0.000	0.000	0.000	0.000
72	A	52	SER	0	0.005	0.025	30.068	0.003	0.003	0.000	0.000	0.000	0.000
73	A	53	ILE	0	0.062	0.017	31.162	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	54	ALA	0	0.098	0.020	27.620	0.001	0.001	0.000	0.000	0.000	0.000
75	A	56	TYR	0	-0.141	-0.067	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	57	LEU	0	-0.022	0.024	26.907	0.005	0.005	0.000	0.000	0.000	0.000
77	A	58	HIS	1	0.863	0.943	22.173	0.084	0.084	0.000	0.000	0.000	0.000
78	A	59	SER	0	-0.001	0.016	19.604	0.009	0.009	0.000	0.000	0.000	0.000
79	A	60	ARG	1	0.795	0.897	21.792	0.081	0.081	0.000	0.000	0.000	0.000
80	A	61	TYR	0	-0.022	-0.033	18.800	0.005	0.005	0.000	0.000	0.000	0.000
81	A	62	LYS	1	0.873	0.909	21.061	0.111	0.111	0.000	0.000	0.000	0.000
82	A	63	ALA	0	0.043	0.019	22.324	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	64	GLY	0	0.002	-0.006	23.378	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	65	ALA	0	-0.051	-0.009	22.991	0.006	0.006	0.000	0.000	0.000	0.000
85	A	66	SER	0	-0.066	-0.048	19.194	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	67	SER	0	0.001	-0.023	20.519	0.008	0.008	0.000	0.000	0.000	0.000
87	A	68	THR	0	-0.056	-0.035	17.083	0.008	0.008	0.000	0.000	0.000	0.000
88	A	69	TYR	0	-0.073	-0.020	19.754	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	70	LYS	1	0.858	0.927	19.528	0.246	0.246	0.000	0.000	0.000	0.000
90	A	71	LYS	1	0.887	0.968	22.874	0.117	0.117	0.000	0.000	0.000	0.000
91	A	72	ASN	0	0.083	0.028	23.284	0.018	0.018	0.000	0.000	0.000	0.000
92	A	73	GLY	0	-0.003	-0.004	25.856	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	74	LYS	1	0.927	0.980	24.914	0.170	0.170	0.000	0.000	0.000	0.000
94	A	75	PRO	0	0.011	0.009	27.046	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	76	ALA	0	0.003	-0.015	25.732	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	77	ALA	0	-0.001	-0.012	27.273	0.003	0.003	0.000	0.000	0.000	0.000
97	A	78	ILE	0	-0.055	-0.007	22.433	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	79	GLN	0	-0.002	0.007	26.511	0.004	0.004	0.000	0.000	0.000	0.000
99	A	80	TYR	0	0.001	0.010	21.308	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	81	GLY	0	0.100	0.055	27.504	0.005	0.005	0.000	0.000	0.000	0.000
101	A	82	THR	0	-0.006	-0.015	28.313	0.002	0.002	0.000	0.000	0.000	0.000
102	A	83	GLY	0	-0.045	-0.047	28.608	0.003	0.003	0.000	0.000	0.000	0.000
103	A	84	SER	0	-0.020	0.000	28.246	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	85	ILE	0	0.037	0.024	23.555	0.003	0.003	0.000	0.000	0.000	0.000
105	A	86	ALA	0	0.036	0.006	27.032	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	87	GLY	0	0.005	-0.006	26.340	0.001	0.001	0.000	0.000	0.000	0.000
107	A	88	TYR	0	-0.120	-0.061	25.538	0.011	0.011	0.000	0.000	0.000	0.000
108	A	89	PHE	0	-0.029	-0.026	21.120	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	90	SER	0	-0.043	-0.043	21.568	0.018	0.018	0.000	0.000	0.000	0.000
110	A	91	GLU	-1	-0.831	-0.915	18.722	-0.236	-0.236	0.000	0.000	0.000	0.000
111	A	92	ASP	-1	-0.705	-0.772	16.355	-0.204	-0.204	0.000	0.000	0.000	0.000
112	A	93	SER	0	-0.031	-0.019	12.914	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	94	VAL	0	-0.005	-0.002	9.379	0.031	0.031	0.000	0.000	0.000	0.000
114	A	95	THR	0	-0.062	-0.026	7.161	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	96	VAL	0	-0.002	0.010	3.670	-0.098	0.114	0.003	-0.045	-0.170	0.000
116	A	97	GLY	0	0.057	0.018	2.970	-0.900	-0.167	0.211	-0.359	-0.585	-0.001
117	A	98	ASP	-1	-0.929	-0.964	2.477	-2.192	-0.960	0.378	-0.444	-1.166	-0.003
118	A	99	LEU	0	-0.037	-0.013	2.124	3.980	-4.385	15.199	-2.022	-4.811	-0.004
119	A	100	VAL	0	-0.006	-0.005	5.168	0.182	0.210	-0.001	-0.005	-0.022	0.000
120	A	101	VAL	0	0.014	0.006	7.365	0.010	0.010	0.000	0.000	0.000	0.000
121	A	102	LYS	1	0.969	0.984	9.707	0.425	0.425	0.000	0.000	0.000	0.000
122	A	103	ASP	-1	-0.905	-0.971	13.291	-0.311	-0.311	0.000	0.000	0.000	0.000
123	A	104	GLN	0	0.020	0.016	12.665	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	105	GLU	-1	-0.856	-0.940	15.019	-0.271	-0.271	0.000	0.000	0.000	0.000
125	A	106	PHE	0	-0.091	-0.047	16.589	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	107	ILE	0	0.024	0.013	18.634	0.018	0.018	0.000	0.000	0.000	0.000
127	A	108	GLU	-1	-0.763	-0.820	20.662	-0.150	-0.150	0.000	0.000	0.000	0.000
128	A	109	ALA	0	0.042	0.011	22.661	0.009	0.009	0.000	0.000	0.000	0.000
129	A	110	THR	0	-0.032	-0.037	24.867	0.004	0.004	0.000	0.000	0.000	0.000
130	A	111	LYS	1	0.938	0.943	28.027	0.079	0.079	0.000	0.000	0.000	0.000
131	A	112	GLU	-1	-0.853	-0.926	24.361	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	113	PRO	0	-0.046	-0.010	28.160	0.005	0.005	0.000	0.000	0.000	0.000
133	A	114	GLY	0	0.103	0.034	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	115	ILE	0	-0.007	0.009	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	116	THR	0	0.030	-0.020	25.242	0.000	0.000	0.000	0.000	0.000	0.000
136	A	117	PHE	0	-0.005	-0.015	22.677	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	118	LEU	0	-0.060	-0.008	26.526	0.000	0.000	0.000	0.000	0.000	0.000
138	A	119	VAL	0	0.017	-0.005	27.345	0.002	0.002	0.000	0.000	0.000	0.000
139	A	120	ALA	0	-0.039	0.016	22.791	0.003	0.003	0.000	0.000	0.000	0.000
140	A	121	LYS	1	0.852	0.918	21.428	0.042	0.042	0.000	0.000	0.000	0.000
141	A	122	PHE	0	-0.035	-0.027	17.549	0.002	0.002	0.000	0.000	0.000	0.000
142	A	123	ASP	-1	-0.837	-0.935	17.631	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	124	GLY	0	0.060	0.010	17.202	0.003	0.003	0.000	0.000	0.000	0.000
144	A	125	ILE	0	-0.038	0.008	16.064	0.004	0.004	0.000	0.000	0.000	0.000
145	A	126	LEU	0	0.001	-0.003	9.033	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	127	GLY	0	-0.031	-0.010	13.402	0.005	0.005	0.000	0.000	0.000	0.000
147	A	128	LEU	0	-0.034	-0.042	9.368	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	129	GLY	0	0.041	0.032	12.966	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	130	PHE	0	-0.018	-0.001	15.774	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	131	LYS	1	0.816	0.911	18.253	0.228	0.228	0.000	0.000	0.000	0.000
151	A	132	GLU	-1	-0.808	-0.891	19.863	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	133	ILE	0	0.028	0.026	20.469	0.012	0.012	0.000	0.000	0.000	0.000
153	A	134	SER	0	-0.088	-0.031	20.033	0.005	0.005	0.000	0.000	0.000	0.000
154	A	135	VAL	0	0.086	0.034	21.976	0.011	0.011	0.000	0.000	0.000	0.000
155	A	136	GLY	0	-0.004	-0.015	23.142	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	137	LYS	1	0.816	0.907	21.624	0.201	0.201	0.000	0.000	0.000	0.000
157	A	138	ALA	0	0.001	0.023	19.274	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	139	VAL	0	-0.028	0.002	15.350	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	140	PRO	0	0.059	0.030	14.074	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	141	VAL	0	0.102	0.037	8.963	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	142	TRP	0	0.005	0.017	5.957	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	143	TYR	0	0.032	-0.012	9.993	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	144	LYS	1	0.930	0.988	10.992	0.385	0.385	0.000	0.000	0.000	0.000
164	A	145	MET	0	0.013	0.005	5.371	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	146	ILE	0	-0.111	-0.037	7.544	-0.153	-0.153	0.000	0.000	0.000	0.000
166	A	147	GLU	-1	-0.920	-0.953	9.183	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	148	GLN	0	-0.070	-0.055	10.081	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	149	GLY	0	0.001	0.011	9.562	0.044	0.044	0.000	0.000	0.000	0.000
169	A	150	LEU	0	-0.079	-0.017	4.478	-0.125	-0.050	-0.001	-0.006	-0.068	0.000
170	A	151	VAL	0	-0.013	-0.004	3.325	-1.109	-0.563	0.023	-0.086	-0.483	0.000
171	A	152	SER	0	-0.002	0.011	4.755	0.423	0.498	-0.001	-0.002	-0.071	0.000
172	A	153	ASP	-1	-0.913	-0.939	6.745	0.180	0.180	0.000	0.000	0.000	0.000
173	A	154	PRO	0	0.017	-0.014	7.561	-0.313	-0.313	0.000	0.000	0.000	0.000
174	A	155	VAL	0	-0.046	-0.031	7.691	0.149	0.149	0.000	0.000	0.000	0.000
175	A	156	PHE	0	0.055	0.017	6.733	-0.390	-0.390	0.000	0.000	0.000	0.000
176	A	157	SER	0	-0.048	-0.011	7.261	0.303	0.303	0.000	0.000	0.000	0.000
177	A	158	PHE	0	0.034	0.013	8.613	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	159	TRP	0	-0.016	-0.013	11.279	0.078	0.078	0.000	0.000	0.000	0.000
179	A	160	LEU	0	-0.005	-0.004	13.015	0.014	0.014	0.000	0.000	0.000	0.000
180	A	161	ASN	0	0.069	0.024	15.739	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	162	ARG	1	0.728	0.858	12.328	-0.135	-0.135	0.000	0.000	0.000	0.000
182	A	163	HIS	1	0.830	0.912	16.805	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	164	VAL	0	-0.003	-0.019	17.996	0.028	0.028	0.000	0.000	0.000	0.000
184	A	165	ASP	-1	-0.876	-0.927	21.382	0.133	0.133	0.000	0.000	0.000	0.000
185	A	166	GLU	-1	-0.854	-0.897	16.839	0.139	0.139	0.000	0.000	0.000	0.000
186	A	167	GLY	0	-0.001	0.007	21.484	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	168	GLU	-1	-0.848	-0.933	19.446	0.059	0.059	0.000	0.000	0.000	0.000
188	A	169	GLY	0	0.023	0.009	15.436	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	170	GLY	0	0.000	-0.004	13.431	0.007	0.007	0.000	0.000	0.000	0.000
190	A	171	GLU	-1	-0.877	-0.962	7.433	1.116	1.116	0.000	0.000	0.000	0.000
191	A	172	ILE	0	0.006	0.022	6.194	0.079	0.079	0.000	0.000	0.000	0.000
192	A	173	ILE	0	-0.041	-0.013	2.945	-0.866	-0.010	0.102	-0.339	-0.619	0.001
193	A	174	PHE	0	-0.024	-0.018	2.578	-0.867	0.983	0.433	-0.611	-1.671	0.001
194	A	175	GLY	0	0.030	0.002	2.288	-6.462	-4.780	1.954	-1.750	-1.886	-0.023
195	A	176	GLY	0	0.036	0.005	4.795	0.601	0.740	-0.001	-0.003	-0.134	0.000
196	A	177	MET	0	-0.020	-0.012	5.692	-0.299	-0.299	0.000	0.000	0.000	0.000
197	A	178	ASP	-1	-0.794	-0.892	7.685	1.368	1.368	0.000	0.000	0.000	0.000
198	A	179	PRO	0	0.038	0.008	9.616	-0.173	-0.173	0.000	0.000	0.000	0.000
199	A	180	LYS	1	0.943	0.974	12.514	-0.951	-0.951	0.000	0.000	0.000	0.000
200	A	181	HIS	1	0.783	0.898	9.369	-0.741	-0.741	0.000	0.000	0.000	0.000
201	A	182	TYR	0	0.051	0.027	11.943	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	183	VAL	0	-0.010	0.017	16.578	0.027	0.027	0.000	0.000	0.000	0.000
203	A	184	GLY	0	-0.011	-0.005	19.969	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	185	GLU	-1	-0.940	-0.975	18.443	0.111	0.111	0.000	0.000	0.000	0.000
205	A	186	HIS	1	0.824	0.920	13.890	-0.149	-0.149	0.000	0.000	0.000	0.000
206	A	187	THR	0	0.037	0.028	18.486	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	188	TYR	0	-0.030	-0.033	14.117	0.003	0.003	0.000	0.000	0.000	0.000
208	A	189	VAL	0	0.008	0.020	20.251	0.005	0.005	0.000	0.000	0.000	0.000
209	A	190	PRO	0	0.000	-0.015	20.819	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	191	VAL	0	-0.044	-0.010	18.897	0.003	0.003	0.000	0.000	0.000	0.000
211	A	192	THR	0	-0.005	-0.007	21.997	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	193	GLN	0	0.043	0.015	24.743	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	194	LYS	1	0.891	0.959	20.116	0.192	0.192	0.000	0.000	0.000	0.000
214	A	195	GLY	0	0.034	-0.003	21.971	0.003	0.003	0.000	0.000	0.000	0.000
215	A	196	TYR	0	0.073	0.029	20.792	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	197	TRP	0	-0.028	-0.004	13.773	0.012	0.012	0.000	0.000	0.000	0.000
217	A	198	GLN	0	-0.014	-0.026	19.400	0.009	0.009	0.000	0.000	0.000	0.000
218	A	199	PHE	0	-0.005	-0.004	21.624	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	200	ASP	-1	-0.890	-0.949	24.099	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	201	MET	0	-0.092	-0.027	26.844	0.006	0.006	0.000	0.000	0.000	0.000
221	A	202	GLY	0	0.008	-0.004	28.252	0.000	0.000	0.000	0.000	0.000	0.000
222	A	203	ASP	-1	-0.756	-0.864	31.550	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	204	VAL	0	-0.014	-0.007	31.348	0.001	0.001	0.000	0.000	0.000	0.000
224	A	205	LEU	0	-0.067	-0.026	33.383	0.000	0.000	0.000	0.000	0.000	0.000
225	A	206	VAL	0	0.062	0.018	34.483	0.001	0.001	0.000	0.000	0.000	0.000
226	A	207	GLY	0	0.000	0.004	36.385	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	208	GLY	0	-0.027	-0.007	37.125	0.001	0.001	0.000	0.000	0.000	0.000
228	A	209	LYS	1	0.908	0.950	38.521	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	210	SER	0	0.018	-0.008	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	211	THR	0	-0.016	-0.011	36.726	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	212	GLY	0	0.034	0.039	39.450	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	213	PHE	0	0.003	-0.035	36.949	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	214	CYS	0	-0.018	-0.012	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	215	ALA	0	-0.008	0.015	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	216	GLY	0	-0.062	-0.027	36.705	0.001	0.001	0.000	0.000	0.000	0.000
236	A	217	GLY	0	-0.041	-0.010	33.286	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	219	ALA	0	0.045	0.046	27.940	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	220	ALA	0	0.025	-0.003	25.064	0.005	0.005	0.000	0.000	0.000	0.000
239	A	221	ILE	0	0.011	0.023	21.027	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	222	ALA	0	-0.016	0.010	18.333	0.012	0.012	0.000	0.000	0.000	0.000
241	A	223	ASP	-1	-0.841	-0.951	18.478	-0.176	-0.176	0.000	0.000	0.000	0.000
242	A	224	SER	0	0.037	-0.002	13.860	0.023	0.023	0.000	0.000	0.000	0.000
243	A	225	GLY	0	-0.045	-0.009	16.765	0.003	0.003	0.000	0.000	0.000	0.000
244	A	226	THR	0	-0.050	-0.032	18.461	0.012	0.012	0.000	0.000	0.000	0.000
245	A	227	SER	0	0.004	0.004	20.770	0.004	0.004	0.000	0.000	0.000	0.000
246	A	228	LEU	0	-0.059	-0.039	23.104	0.004	0.004	0.000	0.000	0.000	0.000
247	A	229	LEU	0	-0.032	0.000	25.023	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	230	ALA	0	0.013	0.007	27.209	0.004	0.004	0.000	0.000	0.000	0.000
249	A	231	GLY	0	0.068	0.025	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	232	PRO	0	0.027	0.017	31.766	0.001	0.001	0.000	0.000	0.000	0.000
251	A	233	THR	0	0.074	-0.002	35.318	0.003	0.003	0.000	0.000	0.000	0.000
252	A	234	ALA	0	-0.011	0.033	38.017	0.003	0.003	0.000	0.000	0.000	0.000
253	A	235	ILE	0	0.060	0.030	34.747	0.003	0.003	0.000	0.000	0.000	0.000
254	A	236	ILE	0	-0.001	0.004	32.736	0.004	0.004	0.000	0.000	0.000	0.000
255	A	237	THR	0	-0.013	-0.055	36.746	0.002	0.002	0.000	0.000	0.000	0.000
256	A	238	GLU	-1	-0.923	-0.967	39.947	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	239	ILE	0	-0.038	-0.020	33.903	0.003	0.003	0.000	0.000	0.000	0.000
258	A	240	ASN	0	0.013	0.000	37.687	0.003	0.003	0.000	0.000	0.000	0.000
259	A	241	GLU	-1	-0.852	-0.904	39.640	0.000	0.000	0.000	0.000	0.000	0.000
260	A	242	LYS	1	0.902	0.939	40.087	0.001	0.001	0.000	0.000	0.000	0.000
261	A	243	ILE	0	-0.040	-0.004	35.604	0.002	0.002	0.000	0.000	0.000	0.000
262	A	244	GLY	0	0.002	0.005	39.317	0.002	0.002	0.000	0.000	0.000	0.000
263	A	245	ALA	0	-0.089	-0.037	37.919	0.000	0.000	0.000	0.000	0.000	0.000
264	A	246	ALA	0	-0.059	-0.048	39.839	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	247	GLY	0	0.029	0.024	40.800	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1	VAL	0	-0.029	-0.008	42.200	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2	VAL	0	-0.013	-0.017	44.492	0.000	0.000	0.000	0.000	0.000	0.000
268	A	3	SER	0	0.009	0.012	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	4	GLN	0	0.049	-0.003	48.231	0.001	0.001	0.000	0.000	0.000	0.000
270	A	5	GLU	-1	-0.843	-0.923	48.098	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	6	CYS	0	-0.035	0.012	45.651	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	7	LYS	1	0.856	0.908	50.109	0.009	0.009	0.000	0.000	0.000	0.000
273	A	8	THR	0	-0.067	-0.025	53.068	0.001	0.001	0.000	0.000	0.000	0.000
274	A	9	ILE	0	-0.001	-0.010	50.504	0.001	0.001	0.000	0.000	0.000	0.000
275	A	10	VAL	0	-0.009	-0.009	52.088	0.001	0.001	0.000	0.000	0.000	0.000
276	A	11	SER	0	-0.044	-0.009	54.671	0.001	0.001	0.000	0.000	0.000	0.000
277	A	12	GLN	0	-0.025	-0.013	58.173	0.000	0.000	0.000	0.000	0.000	0.000
278	A	13	TYR	0	0.007	-0.010	55.577	0.000	0.000	0.000	0.000	0.000	0.000
279	A	14	GLY	0	0.045	0.043	55.430	0.000	0.000	0.000	0.000	0.000	0.000
280	A	15	GLN	0	-0.042	-0.041	56.449	0.000	0.000	0.000	0.000	0.000	0.000
281	A	16	GLN	0	-0.017	0.007	58.460	0.000	0.000	0.000	0.000	0.000	0.000
282	A	17	ILE	0	0.009	-0.001	52.120	0.000	0.000	0.000	0.000	0.000	0.000
283	A	18	LEU	0	0.041	0.004	54.618	0.000	0.000	0.000	0.000	0.000	0.000
284	A	19	ASP	-1	-0.808	-0.906	55.758	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	20	LEU	0	-0.021	0.000	55.967	0.000	0.000	0.000	0.000	0.000	0.000
286	A	21	LEU	0	-0.034	-0.025	50.583	0.000	0.000	0.000	0.000	0.000	0.000
287	A	22	LEU	0	-0.055	-0.017	54.344	0.001	0.001	0.000	0.000	0.000	0.000
288	A	23	ALA	0	-0.080	-0.033	56.813	0.001	0.001	0.000	0.000	0.000	0.000
289	A	24	GLU	-1	-0.977	-0.981	54.462	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	25	THR	0	-0.047	-0.012	55.339	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	26	GLN	0	-0.012	-0.023	51.146	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	27	PRO	0	0.099	0.022	47.884	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	28	LYS	1	0.767	0.877	45.807	0.025	0.025	0.000	0.000	0.000	0.000
294	A	29	LYS	1	0.921	0.943	48.929	0.019	0.019	0.000	0.000	0.000	0.000
295	A	30	ILE	0	0.055	0.057	51.638	0.000	0.000	0.000	0.000	0.000	0.000
296	A	31	CYS	0	0.021	0.012	47.512	0.003	0.003	0.000	0.000	0.000	0.000
297	A	32	SER	0	0.010	0.015	51.876	0.000	0.000	0.000	0.000	0.000	0.000
298	A	33	GLN	0	-0.046	-0.020	54.055	0.000	0.000	0.000	0.000	0.000	0.000
299	A	34	VAL	0	-0.069	-0.018	54.577	0.000	0.000	0.000	0.000	0.000	0.000
300	A	35	GLY	0	0.010	-0.005	56.886	0.000	0.000	0.000	0.000	0.000	0.000
301	A	36	LEU	0	-0.031	-0.013	52.906	0.000	0.000	0.000	0.000	0.000	0.000
302	A	37	CYS	0	-0.111	-0.032	48.673	0.000	0.000	0.000	0.000	0.000	0.000
303	A	65	ALA	0	0.011	0.004	52.024	0.000	0.000	0.000	0.000	0.000	0.000
304	A	66	ASP	-1	-0.861	-0.959	47.357	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	67	PRO	0	-0.005	0.004	46.943	0.000	0.000	0.000	0.000	0.000	0.000
306	A	68	MET	0	0.048	0.039	48.031	0.001	0.001	0.000	0.000	0.000	0.000
307	A	70	SER	0	0.066	0.020	44.178	0.000	0.000	0.000	0.000	0.000	0.000
308	A	71	ALA	0	-0.005	-0.001	45.433	0.001	0.001	0.000	0.000	0.000	0.000
309	A	73	GLU	-1	-0.759	-0.880	44.985	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	74	MET	0	-0.024	0.005	41.524	0.001	0.001	0.000	0.000	0.000	0.000
311	A	75	ALA	0	0.008	0.001	44.963	0.002	0.002	0.000	0.000	0.000	0.000
312	A	76	VAL	0	-0.015	-0.025	47.890	0.002	0.002	0.000	0.000	0.000	0.000
313	A	77	VAL	0	-0.006	0.010	42.141	0.001	0.001	0.000	0.000	0.000	0.000
314	A	78	TRP	0	-0.018	-0.021	42.214	0.001	0.001	0.000	0.000	0.000	0.000
315	A	79	MET	0	-0.035	-0.023	45.776	0.002	0.002	0.000	0.000	0.000	0.000
316	A	80	GLN	0	0.039	0.009	45.809	0.000	0.000	0.000	0.000	0.000	0.000
317	A	81	ASN	0	0.025	0.004	42.405	0.001	0.001	0.000	0.000	0.000	0.000
318	A	82	GLN	0	-0.053	-0.020	45.568	0.003	0.003	0.000	0.000	0.000	0.000
319	A	83	LEU	0	0.050	0.015	48.377	0.001	0.001	0.000	0.000	0.000	0.000
320	A	84	ALA	0	-0.017	0.012	45.622	0.001	0.001	0.000	0.000	0.000	0.000
321	A	85	GLN	0	-0.141	-0.066	43.252	0.003	0.003	0.000	0.000	0.000	0.000
322	A	86	ASN	0	-0.053	-0.038	47.153	0.001	0.001	0.000	0.000	0.000	0.000
323	A	87	LYS	1	0.907	0.976	48.846	0.000	0.000	0.000	0.000	0.000	0.000
324	A	88	THR	0	0.010	-0.002	51.761	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	89	GLN	0	0.088	0.018	55.167	0.000	0.000	0.000	0.000	0.000	0.000
326	A	90	ASP	-1	-0.919	-0.948	56.567	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	91	LEU	0	-0.020	-0.014	54.410	0.000	0.000	0.000	0.000	0.000	0.000
328	A	92	ILE	0	-0.033	-0.002	51.173	0.000	0.000	0.000	0.000	0.000	0.000
329	A	93	LEU	0	0.005	-0.003	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	94	ASP	-1	-0.881	-0.939	53.830	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	95	TYR	0	-0.053	-0.021	44.555	0.001	0.001	0.000	0.000	0.000	0.000
332	A	96	VAL	0	0.012	-0.017	48.535	0.000	0.000	0.000	0.000	0.000	0.000
333	A	97	ASN	0	0.027	0.014	49.613	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	98	GLN	0	-0.040	-0.015	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	99	LEU	0	0.043	0.028	43.770	0.000	0.000	0.000	0.000	0.000	0.000
336	A	101	ASN	0	-0.038	-0.042	47.858	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	102	ARG	1	0.863	0.951	42.641	0.004	0.004	0.000	0.000	0.000	0.000
338	A	103	LEU	0	0.026	0.024	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	104	PRO	0	0.014	0.021	37.344	0.001	0.001	0.000	0.000	0.000	0.000
340	A	248	SER	0	-0.014	-0.006	39.249	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	249	PRO	0	0.010	0.023	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	250	MET	0	0.014	-0.011	37.580	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	251	GLY	0	-0.020	0.008	37.200	0.000	0.000	0.000	0.000	0.000	0.000
344	A	252	GLU	-1	-0.770	-0.868	35.222	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	253	SER	0	0.029	0.007	35.884	0.001	0.001	0.000	0.000	0.000	0.000
346	A	254	ALA	0	-0.021	-0.021	36.773	0.002	0.002	0.000	0.000	0.000	0.000
347	A	255	VAL	0	0.043	0.022	36.110	0.000	0.000	0.000	0.000	0.000	0.000
348	A	256	ASP	-1	-0.895	-0.950	38.773	0.013	0.013	0.000	0.000	0.000	0.000
349	A	257	CYS	0	-0.044	-0.044	33.918	0.002	0.002	0.000	0.000	0.000	0.000
350	A	258	GLY	0	0.022	0.026	38.043	0.003	0.003	0.000	0.000	0.000	0.000
351	A	259	SER	0	-0.022	-0.019	40.748	0.002	0.002	0.000	0.000	0.000	0.000
352	A	260	LEU	0	0.011	0.000	33.905	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	261	GLY	0	-0.011	0.005	37.493	0.002	0.002	0.000	0.000	0.000	0.000
354	A	262	SER	0	-0.042	-0.020	39.573	0.002	0.002	0.000	0.000	0.000	0.000
355	A	263	MET	0	-0.048	0.004	36.845	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	264	PRO	0	-0.010	0.005	37.356	0.003	0.003	0.000	0.000	0.000	0.000
357	A	265	ASP	-1	-0.784	-0.903	32.606	0.034	0.034	0.000	0.000	0.000	0.000
358	A	266	ILE	0	-0.027	0.000	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	267	GLU	-1	-0.954	-0.999	30.176	0.029	0.029	0.000	0.000	0.000	0.000
360	A	268	PHE	0	0.067	0.039	27.570	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	269	THR	0	-0.043	-0.026	28.877	0.008	0.008	0.000	0.000	0.000	0.000
362	A	270	ILE	0	0.019	0.008	23.598	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	271	GLY	0	0.037	0.005	25.543	0.008	0.008	0.000	0.000	0.000	0.000
364	A	272	GLY	0	-0.019	0.009	26.490	0.004	0.004	0.000	0.000	0.000	0.000
365	A	273	LYS	1	0.913	0.954	24.522	-0.049	-0.049	0.000	0.000	0.000	0.000
366	A	274	LYS	1	0.958	1.001	28.378	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	275	PHE	0	-0.054	-0.045	22.372	0.009	0.009	0.000	0.000	0.000	0.000
368	A	276	ALA	0	0.048	0.023	26.880	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	277	LEU	0	-0.010	0.017	24.966	0.004	0.004	0.000	0.000	0.000	0.000
370	A	278	LYS	1	0.902	0.956	28.556	-0.047	-0.047	0.000	0.000	0.000	0.000
371	A	279	PRO	0	0.071	0.011	30.267	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	280	GLU	-1	-0.947	-0.977	30.539	0.037	0.037	0.000	0.000	0.000	0.000
373	A	281	GLU	-1	-0.938	-0.966	25.514	0.060	0.060	0.000	0.000	0.000	0.000
374	A	282	TYR	0	-0.019	-0.030	27.064	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	283	ILE	0	-0.009	0.037	29.453	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	284	LEU	0	-0.019	-0.010	26.564	0.004	0.004	0.000	0.000	0.000	0.000
377	A	285	LYS	1	0.980	0.986	29.602	-0.026	-0.026	0.000	0.000	0.000	0.000
378	A	286	VAL	0	-0.030	-0.016	29.009	0.001	0.001	0.000	0.000	0.000	0.000
379	A	287	GLY	0	-0.031	-0.057	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	288	GLU	-1	-0.918	-0.970	33.380	0.021	0.021	0.000	0.000	0.000	0.000
381	A	289	GLY	0	0.041	0.007	35.123	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	290	ALA	0	-0.016	0.010	36.647	0.000	0.000	0.000	0.000	0.000	0.000
383	A	291	ALA	0	-0.004	0.002	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	292	ALA	0	-0.095	-0.027	34.954	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	293	GLN	0	0.039	0.000	35.041	0.000	0.000	0.000	0.000	0.000	0.000
386	A	295	ILE	0	0.013	0.001	30.595	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	296	SER	0	0.066	0.029	32.587	0.004	0.004	0.000	0.000	0.000	0.000
388	A	297	GLY	0	0.002	0.015	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	298	PHE	0	-0.024	-0.024	28.762	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	299	THR	0	-0.024	-0.030	29.941	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	300	ALA	0	0.024	0.008	32.030	0.001	0.001	0.000	0.000	0.000	0.000
392	A	301	MET	0	-0.023	0.016	28.515	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	302	ASP	-1	-0.833	-0.888	32.763	-0.033	-0.033	0.000	0.000	0.000	0.000
394	A	303	ILE	0	-0.149	-0.025	32.492	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	304	PRO	0	0.077	0.023	30.208	0.002	0.002	0.000	0.000	0.000	0.000
396	A	305	PRO	0	0.171	0.104	33.387	0.000	0.000	0.000	0.000	0.000	0.000
397	A	306	PRO	0	-0.074	-0.037	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	307	ARG	1	0.781	0.924	26.714	0.090	0.090	0.000	0.000	0.000	0.000
399	A	308	GLY	0	-0.031	-0.019	30.958	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	309	PRO	0	0.084	-0.011	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	310	LEU	0	-0.027	-0.030	26.812	0.000	0.000	0.000	0.000	0.000	0.000
402	A	311	TRP	0	0.076	0.019	27.637	0.003	0.003	0.000	0.000	0.000	0.000
403	A	312	ILE	0	-0.027	-0.007	23.202	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	313	LEU	0	-0.013	-0.026	22.616	0.009	0.009	0.000	0.000	0.000	0.000
405	A	314	GLY	0	0.121	0.056	20.308	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	315	ASP	-1	-0.863	-0.950	18.922	-0.051	-0.051	0.000	0.000	0.000	0.000
407	A	316	VAL	0	-0.050	-0.013	20.439	0.016	0.016	0.000	0.000	0.000	0.000
408	A	317	PHE	0	0.023	0.014	21.069	0.011	0.011	0.000	0.000	0.000	0.000
409	A	318	MET	0	-0.057	-0.051	15.446	0.009	0.009	0.000	0.000	0.000	0.000
410	A	319	GLY	0	0.005	0.038	17.522	0.010	0.010	0.000	0.000	0.000	0.000
411	A	320	PRO	0	-0.037	-0.020	19.174	0.026	0.026	0.000	0.000	0.000	0.000
412	A	321	TYR	0	-0.097	-0.068	19.263	0.029	0.029	0.000	0.000	0.000	0.000
413	A	322	HIS	0	0.029	0.018	10.823	-0.058	-0.058	0.000	0.000	0.000	0.000
414	A	323	THR	0	0.024	0.013	14.358	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	324	VAL	0	-0.051	-0.036	10.881	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	325	PHE	0	0.005	0.002	11.690	0.033	0.033	0.000	0.000	0.000	0.000
417	A	326	ASP	-1	-0.807	-0.917	11.411	-0.256	-0.256	0.000	0.000	0.000	0.000
418	A	327	TYR	0	0.023	0.021	12.331	0.042	0.042	0.000	0.000	0.000	0.000
419	A	328	GLY	0	0.051	0.023	13.375	0.026	0.026	0.000	0.000	0.000	0.000
420	A	329	LYS	1	0.789	0.875	15.118	0.171	0.171	0.000	0.000	0.000	0.000
421	A	330	LEU	0	-0.027	-0.005	16.764	0.023	0.023	0.000	0.000	0.000	0.000
422	A	331	ARG	1	0.898	0.968	16.538	0.070	0.070	0.000	0.000	0.000	0.000
423	A	332	ILE	0	0.056	0.038	16.207	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	333	GLY	0	0.027	-0.011	16.386	0.017	0.017	0.000	0.000	0.000	0.000
425	A	334	PHE	0	-0.005	0.006	16.378	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	335	ALA	0	0.029	0.016	16.691	0.010	0.010	0.000	0.000	0.000	0.000
427	A	336	LYS	1	0.948	0.996	18.663	-0.091	-0.091	0.000	0.000	0.000	0.000
428	A	337	ALA	0	0.022	0.006	17.316	0.034	0.034	0.000	0.000	0.000	0.000
429	A	338	ALA	0	-0.032	-0.025	17.014	-0.012	-0.012	0.000	0.000	0.000	0.000

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