FMO DATABASE

FMODB ID: MNGQZ

Calculation Name: 4RG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RG6

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DE5

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9015876.816826
FMO2-HF: Nuclear repulsion	8823297.974787
FMO2-HF: Total energy	-192578.842039
FMO2-MP2: Total energy	-193132.656411

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:5:GLN)

Summations of interaction energy for fragment #1(A:5:GLN)

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.
-23.465	-18.612	10.416	-5.917	-9.35	0.013

Interaction energy analysis for fragmet #1(A:5:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.023

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	7	PRO	0	0.085	0.034	2.792	-2.977	-0.952	0.091	-0.805	-1.311	0.001
4	A	8	VAL	0	-0.016	-0.005	2.815	-0.545	0.517	0.309	-0.415	-0.955	0.000
5	A	9	GLN	0	0.022	-0.011	1.904	-13.550	-13.653	8.189	-3.595	-4.491	0.015
6	A	10	ALA	0	0.010	0.020	5.889	0.315	0.315	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.022	0.012	7.837	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.033	-0.009	6.338	0.078	0.078	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.016	-0.008	8.955	-0.211	-0.211	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.009	0.004	11.777	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.013	0.007	12.887	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.044	-0.044	12.592	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.031	-0.013	15.599	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.035	-0.013	17.210	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.020	-0.008	18.968	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.053	0.057	16.683	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	21	TYR	0	0.006	-0.023	16.203	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.939	0.974	16.306	0.189	0.189	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.843	-0.927	14.561	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.030	0.014	11.819	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.012	-0.012	11.385	-0.084	-0.084	0.000	0.000	0.000	0.000
22	A	26	PHE	0	-0.026	-0.010	12.230	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.029	0.001	8.095	-0.144	-0.144	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.038	0.010	7.802	-0.314	-0.314	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.812	-0.890	8.946	-0.716	-0.716	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.804	0.909	8.730	0.801	0.801	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.007	0.011	2.564	-1.137	-0.508	1.412	-0.679	-1.362	-0.003
28	A	32	TYR	0	-0.044	-0.046	5.836	-0.516	-0.516	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.035	-0.016	8.131	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.972	-0.962	5.447	-2.561	-2.561	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.024	-0.022	2.599	-1.651	-0.594	0.417	-0.414	-1.060	0.000
32	A	36	HIS	0	0.013	0.010	5.990	0.514	0.514	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.065	-0.060	4.562	0.326	0.373	-0.001	-0.001	-0.044	0.000
34	A	38	GLU	-1	-0.721	-0.864	7.213	0.112	0.112	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.818	-0.897	4.415	-1.559	-1.423	-0.001	-0.008	-0.127	0.000
36	A	40	ALA	0	0.007	0.016	5.418	0.453	0.453	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.005	0.010	7.084	0.110	0.110	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.029	-0.009	10.508	0.072	0.072	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.008	0.015	6.667	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	44	LEU	0	0.049	0.030	10.175	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.005	-0.002	11.727	0.028	0.028	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.013	-0.019	13.138	0.028	0.028	0.000	0.000	0.000	0.000
43	A	47	CYS	0	-0.060	-0.022	11.965	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	TYR	0	-0.084	-0.083	14.909	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	TYR	0	-0.042	-0.033	17.668	0.011	0.011	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.922	0.953	16.379	-0.345	-0.345	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.094	-0.041	18.928	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.035	0.023	20.724	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.833	0.915	21.749	0.099	0.099	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.123	0.054	21.898	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	55	TYR	0	0.051	0.026	22.904	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.859	0.944	18.652	0.296	0.296	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.036	0.026	18.394	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	58	TYR	0	-0.022	-0.052	19.377	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.906	0.940	21.838	0.169	0.169	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.008	0.017	14.209	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.035	0.003	15.301	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.834	0.917	18.339	0.114	0.114	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.023	-0.002	20.697	0.005	0.005	0.000	0.000	0.000	0.000
60	A	64	HIS	0	-0.001	0.012	15.160	-0.085	-0.085	0.000	0.000	0.000	0.000
61	A	65	SER	0	0.005	-0.004	16.457	0.038	0.038	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.097	-0.024	13.189	0.032	0.032	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.043	-0.024	15.032	0.063	0.063	0.000	0.000	0.000	0.000
64	A	68	THR	0	0.047	0.014	11.311	0.096	0.096	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.047	0.023	14.798	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.064	0.031	12.382	-0.172	-0.172	0.000	0.000	0.000	0.000
67	A	71	CYS	0	-0.002	-0.015	13.395	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.826	0.932	16.184	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.027	0.008	19.348	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	74	LEU	0	0.002	0.014	16.305	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.027	0.017	19.764	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.037	0.021	21.449	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.877	0.914	23.336	-0.120	-0.120	0.000	0.000	0.000	0.000
74	A	78	CYS	0	-0.062	-0.030	21.673	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.102	-0.050	24.574	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.015	-0.003	27.482	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.773	-0.851	25.896	0.067	0.067	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.096	-0.048	26.028	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	83	SER	0	0.015	0.006	29.912	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.812	0.928	28.436	0.069	0.069	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.020	-0.004	30.806	0.002	0.002	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.089	0.035	31.698	0.007	0.007	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.760	-0.826	27.001	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.032	-0.001	26.891	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.768	-0.871	27.523	0.050	0.050	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.033	-0.021	29.024	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.056	-0.016	22.686	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.029	-0.016	23.629	0.015	0.015	0.000	0.000	0.000	0.000
89	A	93	SER	0	0.034	0.013	26.017	0.013	0.013	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.025	0.001	28.293	0.001	0.001	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.007	0.001	29.076	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.051	-0.020	30.796	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.001	-0.010	27.959	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.010	-0.004	25.361	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.866	0.925	29.210	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.003	-0.007	30.272	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.783	0.902	23.711	-0.111	-0.111	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.018	0.014	30.612	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.040	-0.025	30.126	0.019	0.019	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.798	-0.888	29.406	0.176	0.176	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.782	-0.864	27.354	0.119	0.119	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.032	-0.011	25.497	0.013	0.013	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.001	-0.015	24.646	0.025	0.025	0.000	0.000	0.000	0.000
104	A	108	THR	0	-0.045	-0.024	23.448	0.032	0.032	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.823	-0.897	20.419	0.142	0.142	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.038	-0.030	19.782	0.034	0.034	0.000	0.000	0.000	0.000
107	A	111	GLY	0	0.100	0.048	20.476	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.924	-0.964	19.708	0.589	0.589	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.046	-0.029	19.304	0.015	0.015	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.002	0.001	21.774	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	115	CYS	0	0.017	0.054	24.920	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.036	0.034	22.670	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.034	-0.018	22.684	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.041	0.021	25.763	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.007	-0.025	28.876	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.059	-0.014	25.839	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.010	-0.008	28.856	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	122	GLY	0	0.025	0.017	31.123	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	123	HIS	0	0.039	0.035	32.327	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.001	0.002	31.782	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.043	-0.029	33.140	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	126	CYS	0	-0.041	-0.012	36.853	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.816	0.916	36.847	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.073	-0.059	37.034	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.918	-0.953	39.654	0.027	0.027	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.820	0.902	36.373	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.062	0.017	40.341	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.024	0.032	41.042	0.006	0.006	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.902	0.919	36.620	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.025	0.012	36.721	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.004	-0.032	36.906	0.010	0.010	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.810	-0.863	36.883	0.096	0.096	0.000	0.000	0.000	0.000
133	A	137	CYS	0	-0.078	-0.035	32.922	0.011	0.011	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.025	0.001	33.270	0.018	0.018	0.000	0.000	0.000	0.000
135	A	139	GLN	0	0.041	0.014	34.849	0.009	0.009	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.834	0.920	31.734	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.017	-0.022	30.452	0.023	0.023	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.001	-0.006	31.030	0.018	0.018	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.050	-0.034	33.348	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.069	-0.021	27.854	0.010	0.010	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.009	-0.037	26.310	0.021	0.021	0.000	0.000	0.000	0.000
142	A	146	PRO	0	0.062	0.041	29.681	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	147	PHE	0	-0.034	-0.026	29.288	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.069	-0.028	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	149	TRP	0	-0.006	-0.004	31.761	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.028	-0.004	32.839	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	151	PRO	0	-0.050	-0.020	32.107	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	152	PHE	0	0.040	0.030	35.070	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.792	-0.872	36.495	0.116	0.116	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.004	-0.013	36.624	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.063	-0.019	38.229	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.024	-0.015	41.032	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.886	-0.923	42.188	0.076	0.076	0.000	0.000	0.000	0.000
154	A	158	ILE	0	-0.057	-0.030	40.156	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	159	GLY	0	-0.040	-0.044	44.527	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.920	-0.909	42.953	0.078	0.078	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.853	0.903	45.685	-0.076	-0.076	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.003	0.014	41.627	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.844	-0.941	43.684	0.103	0.103	0.000	0.000	0.000	0.000
160	A	164	PRO	0	0.007	0.002	42.131	0.008	0.008	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.919	-0.979	41.413	0.129	0.129	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.049	-0.013	41.706	0.009	0.009	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.007	0.005	37.896	0.006	0.006	0.000	0.000	0.000	0.000
164	A	168	PHE	0	-0.038	-0.011	36.236	0.014	0.014	0.000	0.000	0.000	0.000
165	A	169	LYS	1	0.898	0.922	36.982	-0.174	-0.174	0.000	0.000	0.000	0.000
166	A	170	PHE	0	-0.007	-0.009	29.193	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.003	0.012	31.200	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	460	LEU	0	0.018	0.001	27.296	0.003	0.003	0.000	0.000	0.000	0.000
169	A	461	GLN	0	0.022	0.014	30.728	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	462	LYS	1	0.942	0.958	31.145	-0.200	-0.200	0.000	0.000	0.000	0.000
171	A	463	ALA	0	-0.016	-0.005	33.614	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	464	ALA	0	0.026	0.006	32.938	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	465	ALA	0	0.026	0.015	32.587	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	466	GLU	-1	-0.744	-0.846	34.410	0.174	0.174	0.000	0.000	0.000	0.000
175	A	467	GLY	0	0.021	0.026	37.942	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	468	LEU	0	0.022	0.006	33.192	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	469	MET	0	0.005	0.000	33.570	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	470	SER	0	-0.023	-0.016	38.197	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	471	LEU	0	-0.026	-0.002	39.391	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	472	LEU	0	-0.002	0.001	35.132	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	473	ARG	1	0.828	0.921	39.836	-0.164	-0.164	0.000	0.000	0.000	0.000
182	A	474	GLU	-1	-0.793	-0.870	42.642	0.102	0.102	0.000	0.000	0.000	0.000
183	A	475	MET	0	-0.016	-0.017	39.426	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	476	GLY	0	0.027	0.011	42.445	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	477	LYS	1	0.844	0.893	43.015	-0.109	-0.109	0.000	0.000	0.000	0.000
186	A	478	GLY	0	0.012	-0.006	46.622	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	479	TYR	0	-0.043	-0.060	42.562	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	480	LEU	0	0.035	0.014	45.089	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	481	ALA	0	-0.028	-0.008	46.891	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	482	LEU	0	-0.031	-0.020	47.467	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	483	CYS	0	-0.027	-0.003	45.888	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	484	SER	0	0.008	0.013	48.561	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	485	TYR	0	-0.026	-0.017	51.129	0.001	0.001	0.000	0.000	0.000	0.000
194	A	486	ASN	0	-0.006	0.008	53.616	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	487	CYS	0	-0.014	-0.018	53.841	0.002	0.002	0.000	0.000	0.000	0.000
196	A	488	LYS	1	0.835	0.894	54.759	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	489	GLU	-1	-0.875	-0.921	53.340	0.075	0.075	0.000	0.000	0.000	0.000
198	A	490	ALA	0	0.013	0.014	50.496	0.003	0.003	0.000	0.000	0.000	0.000
199	A	491	ILE	0	0.002	-0.011	51.120	0.003	0.003	0.000	0.000	0.000	0.000
200	A	492	ASN	0	-0.011	0.017	53.123	0.002	0.002	0.000	0.000	0.000	0.000
201	A	493	ILE	0	-0.016	-0.009	48.478	0.002	0.002	0.000	0.000	0.000	0.000
202	A	494	LEU	0	0.001	-0.003	46.760	0.004	0.004	0.000	0.000	0.000	0.000
203	A	495	SER	0	-0.078	-0.064	49.333	0.002	0.002	0.000	0.000	0.000	0.000
204	A	496	HIS	0	-0.058	-0.015	51.569	0.001	0.001	0.000	0.000	0.000	0.000
205	A	497	LEU	0	-0.020	0.011	44.915	0.005	0.005	0.000	0.000	0.000	0.000
206	A	498	PRO	0	0.025	0.004	45.156	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	499	SER	0	0.059	0.029	46.639	0.003	0.003	0.000	0.000	0.000	0.000
208	A	500	HIS	0	-0.015	-0.012	42.995	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	501	HIS	0	0.003	-0.006	39.234	0.001	0.001	0.000	0.000	0.000	0.000
210	A	502	TYR	0	-0.011	0.009	43.905	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	503	ASN	0	-0.045	-0.048	46.653	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	504	THR	0	0.010	0.029	40.607	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	505	GLY	0	0.083	0.016	42.693	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	506	TRP	0	0.025	0.009	40.078	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	507	VAL	0	0.057	0.024	42.652	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	508	LEU	0	0.004	0.010	45.389	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	509	CYS	0	-0.061	-0.002	44.935	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	510	GLN	0	0.052	0.035	43.047	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	511	ILE	0	-0.010	-0.003	47.653	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	512	GLY	0	0.018	-0.003	50.283	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	513	ARG	1	0.827	0.882	48.520	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	514	ALA	0	0.055	0.022	51.141	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	515	TYR	0	0.018	-0.005	53.276	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	516	PHE	0	-0.037	-0.026	53.573	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	517	GLU	-1	-0.695	-0.803	52.653	0.045	0.045	0.000	0.000	0.000	0.000
226	A	518	LEU	0	-0.024	-0.012	56.252	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	519	SER	0	-0.085	-0.042	58.940	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	520	GLU	-1	-0.784	-0.861	59.627	0.048	0.048	0.000	0.000	0.000	0.000
229	A	521	TYR	0	0.015	-0.014	58.157	0.001	0.001	0.000	0.000	0.000	0.000
230	A	522	MET	0	0.001	-0.006	58.644	0.001	0.001	0.000	0.000	0.000	0.000
231	A	523	GLN	0	-0.021	0.011	57.976	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	524	ALA	0	0.026	0.007	54.894	0.002	0.002	0.000	0.000	0.000	0.000
233	A	525	GLU	-1	-0.759	-0.875	54.327	0.041	0.041	0.000	0.000	0.000	0.000
234	A	526	ARG	1	0.855	0.951	54.909	-0.049	-0.049	0.000	0.000	0.000	0.000
235	A	527	ILE	0	0.043	0.018	51.654	0.001	0.001	0.000	0.000	0.000	0.000
236	A	528	PHE	0	0.040	0.027	47.948	0.003	0.003	0.000	0.000	0.000	0.000
237	A	529	SER	0	-0.036	-0.034	50.058	0.000	0.000	0.000	0.000	0.000	0.000
238	A	530	GLU	-1	-0.798	-0.847	50.169	0.067	0.067	0.000	0.000	0.000	0.000
239	A	531	VAL	0	0.031	0.028	44.870	0.002	0.002	0.000	0.000	0.000	0.000
240	A	532	ARG	1	0.823	0.876	45.260	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	533	ARG	1	0.778	0.855	47.783	-0.069	-0.069	0.000	0.000	0.000	0.000
242	A	534	ILE	0	-0.077	-0.020	44.911	0.001	0.001	0.000	0.000	0.000	0.000
243	A	535	GLU	-1	-0.811	-0.888	40.265	0.107	0.107	0.000	0.000	0.000	0.000
244	A	536	ASN	0	-0.072	-0.022	42.583	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	537	TYR	0	0.023	-0.038	38.415	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	538	ARG	1	0.748	0.849	39.513	-0.094	-0.094	0.000	0.000	0.000	0.000
247	A	539	VAL	0	0.045	0.003	39.706	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	540	GLU	-1	-0.788	-0.859	38.577	0.096	0.096	0.000	0.000	0.000	0.000
249	A	541	GLY	0	0.054	0.028	41.770	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	542	MET	0	-0.064	-0.044	45.284	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	543	GLU	-1	-0.777	-0.851	45.659	0.048	0.048	0.000	0.000	0.000	0.000
252	A	544	ILE	0	-0.022	0.020	47.992	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	545	TYR	0	-0.002	0.007	49.906	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	546	SER	0	0.031	0.022	51.043	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	547	THR	0	0.055	0.018	52.870	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	548	THR	0	-0.084	-0.058	54.676	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	549	LEU	0	0.021	0.003	54.319	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	550	TRP	0	-0.056	-0.014	57.121	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	551	HIS	1	0.833	0.921	58.576	-0.032	-0.032	0.000	0.000	0.000	0.000
260	A	552	LEU	0	-0.051	-0.021	59.241	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	553	GLN	0	-0.007	-0.008	62.055	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	554	LYS	1	0.837	0.907	59.641	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	555	ASH	0	0.008	-0.014	59.397	0.001	0.001	0.000	0.000	0.000	0.000
264	A	556	VAL	0	0.030	0.017	58.734	0.000	0.000	0.000	0.000	0.000	0.000
265	A	557	ALA	0	0.024	0.015	56.601	0.000	0.000	0.000	0.000	0.000	0.000
266	A	558	LEU	0	0.027	0.020	53.797	0.002	0.002	0.000	0.000	0.000	0.000
267	A	559	SER	0	0.000	0.002	53.892	0.000	0.000	0.000	0.000	0.000	0.000
268	A	560	VAL	0	-0.003	-0.003	52.481	0.000	0.000	0.000	0.000	0.000	0.000
269	A	561	LEU	0	-0.003	0.008	49.026	0.001	0.001	0.000	0.000	0.000	0.000
270	A	562	SER	0	0.013	-0.010	49.174	0.001	0.001	0.000	0.000	0.000	0.000
271	A	563	LYS	1	0.819	0.913	48.030	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	564	ASP	-1	-0.815	-0.893	47.074	0.035	0.035	0.000	0.000	0.000	0.000
273	A	565	LEU	0	-0.012	-0.008	44.775	0.002	0.002	0.000	0.000	0.000	0.000
274	A	566	THR	0	-0.021	-0.024	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	567	ASP	-1	-0.874	-0.946	43.301	0.015	0.015	0.000	0.000	0.000	0.000
276	A	568	MET	0	-0.100	-0.015	40.823	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	569	ASP	-1	-0.752	-0.854	37.947	0.035	0.035	0.000	0.000	0.000	0.000
278	A	570	LYS	1	0.849	0.930	39.857	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	571	ASN	0	-0.084	-0.054	36.575	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	572	SER	0	0.038	0.007	39.005	0.004	0.004	0.000	0.000	0.000	0.000
281	A	573	PRO	0	-0.013	-0.004	40.250	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	574	GLU	-1	-0.793	-0.912	41.303	0.049	0.049	0.000	0.000	0.000	0.000
283	A	575	ALA	0	0.009	0.009	43.909	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	576	TRP	0	-0.053	-0.034	42.493	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	577	CYS	0	-0.041	-0.016	46.913	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	578	ALA	0	-0.011	0.002	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	579	ALA	0	0.042	0.017	49.726	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	580	GLY	0	0.004	-0.004	51.039	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	581	ASN	0	-0.012	-0.033	52.677	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	582	CYS	0	-0.024	-0.007	54.419	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	583	PHE	0	-0.002	-0.004	54.743	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	584	SER	0	-0.007	0.001	57.470	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	585	LEU	0	-0.066	-0.009	59.106	0.000	0.000	0.000	0.000	0.000	0.000
294	A	586	GLN	0	0.033	0.000	60.364	0.000	0.000	0.000	0.000	0.000	0.000
295	A	587	ARG	1	0.850	0.937	61.003	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	588	GLU	-1	-0.878	-0.933	59.911	0.005	0.005	0.000	0.000	0.000	0.000
297	A	589	HIS	1	0.848	0.878	59.264	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	590	ASP	-1	-0.811	-0.878	58.294	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	591	ILE	0	0.008	0.002	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	592	ALA	0	-0.009	0.014	54.319	0.000	0.000	0.000	0.000	0.000	0.000
301	A	593	ILE	0	0.011	0.004	53.508	0.001	0.001	0.000	0.000	0.000	0.000
302	A	594	LYS	1	0.778	0.884	52.200	0.005	0.005	0.000	0.000	0.000	0.000
303	A	595	PHE	0	0.006	0.006	49.567	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	596	PHE	0	0.036	0.008	48.646	0.002	0.002	0.000	0.000	0.000	0.000
305	A	597	GLN	0	-0.012	-0.016	48.513	0.000	0.000	0.000	0.000	0.000	0.000
306	A	598	ARG	1	0.894	0.955	43.269	0.005	0.005	0.000	0.000	0.000	0.000
307	A	599	ALA	0	0.007	-0.001	44.258	0.001	0.001	0.000	0.000	0.000	0.000
308	A	600	ILE	0	-0.025	-0.009	43.606	0.002	0.002	0.000	0.000	0.000	0.000
309	A	601	GLN	0	-0.041	-0.023	42.830	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	602	VAL	0	-0.045	-0.002	39.497	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	603	ASP	-1	-0.765	-0.881	38.462	0.042	0.042	0.000	0.000	0.000	0.000
312	A	604	PRO	0	-0.011	0.021	39.148	0.001	0.001	0.000	0.000	0.000	0.000
313	A	605	ASN	0	-0.041	-0.033	38.124	0.000	0.000	0.000	0.000	0.000	0.000
314	A	606	TYR	0	0.037	-0.025	41.438	0.002	0.002	0.000	0.000	0.000	0.000
315	A	607	ALA	0	0.000	-0.017	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	608	TYR	0	-0.005	-0.005	46.703	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	609	ALA	0	0.075	0.031	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	610	TYR	0	-0.063	-0.051	44.530	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	611	THR	0	-0.013	-0.031	50.442	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	612	LEU	0	-0.055	-0.022	50.635	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	613	LEU	0	0.022	0.014	51.189	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	614	GLY	0	0.037	0.014	54.240	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	615	HIS	0	0.003	-0.014	56.449	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	616	GLU	-1	-0.764	-0.867	56.714	0.012	0.012	0.000	0.000	0.000	0.000
325	A	617	PHE	0	0.019	0.002	55.069	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	618	VAL	0	-0.054	-0.027	59.941	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	619	LEU	0	-0.063	-0.027	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	620	THR	0	-0.038	-0.031	61.494	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	621	GLU	-1	-0.794	-0.868	64.132	0.006	0.006	0.000	0.000	0.000	0.000
330	A	622	GLU	-1	-0.804	-0.871	60.557	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	623	LEU	0	-0.018	-0.024	61.260	0.001	0.001	0.000	0.000	0.000	0.000
332	A	624	ASP	-1	-0.918	-0.954	60.495	0.000	0.000	0.000	0.000	0.000	0.000
333	A	625	LYS	1	0.892	0.928	57.222	0.005	0.005	0.000	0.000	0.000	0.000
334	A	626	ALA	0	0.029	0.022	56.662	0.001	0.001	0.000	0.000	0.000	0.000
335	A	627	LEU	0	-0.037	-0.018	57.212	0.002	0.002	0.000	0.000	0.000	0.000
336	A	628	ALA	0	0.005	0.008	54.575	0.002	0.002	0.000	0.000	0.000	0.000
337	A	629	CYS	0	-0.051	-0.008	52.750	0.001	0.001	0.000	0.000	0.000	0.000
338	A	630	PHE	0	0.035	0.003	52.468	0.002	0.002	0.000	0.000	0.000	0.000
339	A	631	ARG	1	0.942	0.958	53.401	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	632	ASN	0	-0.038	-0.009	48.870	0.001	0.001	0.000	0.000	0.000	0.000
341	A	633	ALA	0	0.029	0.010	48.591	0.002	0.002	0.000	0.000	0.000	0.000
342	A	634	ILE	0	-0.035	-0.012	49.194	0.003	0.003	0.000	0.000	0.000	0.000
343	A	635	ARG	1	0.849	0.915	44.355	-0.013	-0.013	0.000	0.000	0.000	0.000
344	A	636	VAL	0	-0.077	-0.011	43.210	0.002	0.002	0.000	0.000	0.000	0.000
345	A	637	ASN	0	0.033	0.017	44.386	0.004	0.004	0.000	0.000	0.000	0.000
346	A	638	PRO	0	0.076	0.040	46.608	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	639	ARG	1	0.919	0.971	47.974	-0.059	-0.059	0.000	0.000	0.000	0.000
348	A	640	HIS	0	0.016	0.030	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	641	TYR	0	-0.028	-0.054	51.014	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	642	ASN	0	-0.034	-0.024	53.500	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	643	ALA	0	0.020	0.026	53.137	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	644	TRP	0	-0.003	-0.006	52.879	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	645	TYR	0	0.056	0.003	57.321	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	646	GLY	0	0.007	0.011	58.533	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	647	LEU	0	-0.032	-0.009	56.993	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	648	GLY	0	0.016	0.013	60.543	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	649	MET	0	-0.032	-0.019	63.089	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	650	ILE	0	0.011	0.013	61.873	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	651	TYR	0	0.044	0.019	61.536	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	652	TYR	0	-0.020	-0.012	66.345	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	653	LYS	1	0.754	0.857	67.898	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	654	GLN	0	-0.040	-0.014	66.044	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	655	GLU	-1	-0.797	-0.894	70.960	0.008	0.008	0.000	0.000	0.000	0.000
364	A	656	LYS	1	0.867	0.945	68.219	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	657	PHE	0	0.071	0.019	68.707	0.001	0.001	0.000	0.000	0.000	0.000
366	A	658	SER	0	0.047	0.022	68.912	0.001	0.001	0.000	0.000	0.000	0.000
367	A	659	LEU	0	0.019	0.009	64.888	0.001	0.001	0.000	0.000	0.000	0.000
368	A	660	ALA	0	-0.017	-0.010	64.470	0.001	0.001	0.000	0.000	0.000	0.000
369	A	661	GLU	-1	-0.733	-0.848	64.618	0.024	0.024	0.000	0.000	0.000	0.000
370	A	662	MET	0	-0.014	0.009	62.037	0.001	0.001	0.000	0.000	0.000	0.000
371	A	663	HIS	0	0.016	0.007	59.508	0.003	0.003	0.000	0.000	0.000	0.000
372	A	664	PHE	0	0.005	-0.015	60.236	0.001	0.001	0.000	0.000	0.000	0.000
373	A	665	GLN	0	0.022	0.008	61.489	0.001	0.001	0.000	0.000	0.000	0.000
374	A	666	LYS	1	0.825	0.911	53.876	-0.036	-0.036	0.000	0.000	0.000	0.000
375	A	667	ALA	0	-0.009	-0.012	56.787	0.002	0.002	0.000	0.000	0.000	0.000
376	A	668	LEU	0	-0.033	-0.028	57.600	0.002	0.002	0.000	0.000	0.000	0.000
377	A	669	ASP	-1	-0.879	-0.917	55.959	0.044	0.044	0.000	0.000	0.000	0.000
378	A	670	ILE	0	-0.109	-0.025	52.342	0.003	0.003	0.000	0.000	0.000	0.000
379	A	671	ASN	0	0.034	-0.001	54.550	0.005	0.005	0.000	0.000	0.000	0.000
380	A	672	PRO	0	0.113	0.067	56.852	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	673	GLN	0	-0.001	-0.014	60.025	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	674	SER	0	0.040	0.024	58.977	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	675	SER	0	0.007	-0.018	60.475	0.000	0.000	0.000	0.000	0.000	0.000
384	A	676	VAL	0	0.002	0.010	62.624	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	677	LEU	0	0.023	0.019	57.491	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	678	LEU	0	0.009	-0.002	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	679	CYS	0	-0.048	-0.019	62.008	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	680	HIS	0	0.006	0.006	63.702	0.000	0.000	0.000	0.000	0.000	0.000
389	A	681	ILE	0	-0.020	0.003	58.547	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	682	GLY	0	0.054	0.033	62.962	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	683	VAL	0	-0.049	-0.024	65.992	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	684	VAL	0	0.016	0.018	63.085	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	685	GLN	0	0.037	0.010	61.407	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	686	HIS	1	0.842	0.918	65.671	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	687	ALA	0	-0.009	0.012	68.744	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	688	LEU	0	-0.063	-0.018	64.051	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	697	THR	0	0.010	-0.006	79.049	0.000	0.000	0.000	0.000	0.000	0.000
398	A	698	LEU	0	0.040	0.006	78.678	0.000	0.000	0.000	0.000	0.000	0.000
399	A	699	ASN	0	0.020	0.009	79.355	0.000	0.000	0.000	0.000	0.000	0.000
400	A	700	LYS	1	0.884	0.919	78.439	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	701	ALA	0	0.005	0.003	75.224	0.000	0.000	0.000	0.000	0.000	0.000
402	A	702	ILE	0	0.022	0.015	76.915	0.001	0.001	0.000	0.000	0.000	0.000
403	A	703	VAL	0	0.020	0.023	78.956	0.000	0.000	0.000	0.000	0.000	0.000
404	A	704	ILE	0	-0.051	-0.020	74.266	0.000	0.000	0.000	0.000	0.000	0.000
405	A	705	ASP	-1	-0.730	-0.876	74.113	0.018	0.018	0.000	0.000	0.000	0.000
406	A	706	PRO	0	-0.033	-0.016	75.434	0.001	0.001	0.000	0.000	0.000	0.000
407	A	707	LYS	1	0.802	0.912	74.975	-0.015	-0.015	0.000	0.000	0.000	0.000
408	A	708	ASN	0	-0.094	-0.056	70.630	0.000	0.000	0.000	0.000	0.000	0.000
409	A	709	PRO	0	0.099	0.063	69.434	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	710	LEU	0	0.019	0.019	64.777	0.000	0.000	0.000	0.000	0.000	0.000
411	A	711	CYS	0	-0.088	-0.048	68.662	0.000	0.000	0.000	0.000	0.000	0.000
412	A	712	LYS	1	0.845	0.911	70.368	-0.020	-0.020	0.000	0.000	0.000	0.000
413	A	713	PHE	0	0.026	0.009	66.081	0.000	0.000	0.000	0.000	0.000	0.000
414	A	714	HIS	0	0.045	0.041	66.408	0.002	0.002	0.000	0.000	0.000	0.000
415	A	715	ARG	1	0.777	0.884	69.249	-0.017	-0.017	0.000	0.000	0.000	0.000
416	A	716	ALA	0	0.036	0.014	72.450	0.000	0.000	0.000	0.000	0.000	0.000
417	A	717	SER	0	-0.021	-0.022	67.795	0.001	0.001	0.000	0.000	0.000	0.000
418	A	718	VAL	0	-0.004	-0.011	69.739	0.000	0.000	0.000	0.000	0.000	0.000
419	A	719	LEU	0	-0.059	-0.024	70.739	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	720	PHE	0	-0.028	-0.016	68.288	0.000	0.000	0.000	0.000	0.000	0.000
421	A	721	ALA	0	0.010	0.015	68.439	0.001	0.001	0.000	0.000	0.000	0.000
422	A	722	ASN	0	-0.071	-0.035	70.174	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	723	GLU	-1	-0.748	-0.855	73.387	0.024	0.024	0.000	0.000	0.000	0.000
424	A	724	LYS	1	0.891	0.936	76.108	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	725	TYR	0	0.049	-0.008	73.513	0.000	0.000	0.000	0.000	0.000	0.000
426	A	726	LYS	1	0.954	0.983	77.912	-0.020	-0.020	0.000	0.000	0.000	0.000
427	A	727	SER	0	0.034	0.016	79.532	0.000	0.000	0.000	0.000	0.000	0.000
428	A	728	ALA	0	0.024	0.017	75.278	0.000	0.000	0.000	0.000	0.000	0.000
429	A	729	LEU	0	0.024	0.012	77.167	0.000	0.000	0.000	0.000	0.000	0.000
430	A	730	GLN	0	-0.020	-0.004	79.008	0.000	0.000	0.000	0.000	0.000	0.000
431	A	731	GLU	-1	-0.870	-0.934	75.967	0.019	0.019	0.000	0.000	0.000	0.000
432	A	732	LEU	0	0.001	-0.015	72.874	0.000	0.000	0.000	0.000	0.000	0.000
433	A	733	GLU	-1	-0.799	-0.872	76.825	0.025	0.025	0.000	0.000	0.000	0.000
434	A	734	GLU	-1	-0.889	-0.924	79.946	0.018	0.018	0.000	0.000	0.000	0.000
435	A	735	LEU	0	-0.004	-0.007	72.072	0.000	0.000	0.000	0.000	0.000	0.000
436	A	736	LYS	1	0.819	0.890	75.867	-0.025	-0.025	0.000	0.000	0.000	0.000
437	A	737	GLN	0	-0.063	-0.038	76.887	0.000	0.000	0.000	0.000	0.000	0.000
438	A	738	ILE	0	-0.033	-0.004	75.544	0.000	0.000	0.000	0.000	0.000	0.000
439	A	739	VAL	0	0.002	-0.007	70.971	0.000	0.000	0.000	0.000	0.000	0.000
440	A	740	PRO	0	0.004	0.020	73.788	0.001	0.001	0.000	0.000	0.000	0.000
441	A	741	LYS	1	0.939	0.954	70.629	-0.033	-0.033	0.000	0.000	0.000	0.000
442	A	742	GLU	-1	-0.856	-0.918	66.868	0.032	0.032	0.000	0.000	0.000	0.000
443	A	743	SER	0	0.046	0.013	66.371	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	744	LEU	0	0.013	0.002	63.735	0.000	0.000	0.000	0.000	0.000	0.000
445	A	745	VAL	0	0.036	0.015	67.592	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	746	TYR	0	0.005	-0.002	71.378	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	747	PHE	0	0.098	0.046	64.483	0.000	0.000	0.000	0.000	0.000	0.000
448	A	748	LEU	0	-0.043	-0.010	69.461	0.000	0.000	0.000	0.000	0.000	0.000
449	A	749	ILE	0	0.028	0.014	70.851	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	750	GLY	0	0.021	0.016	72.190	0.000	0.000	0.000	0.000	0.000	0.000
451	A	751	LYS	1	0.827	0.905	66.819	-0.035	-0.035	0.000	0.000	0.000	0.000
452	A	752	VAL	0	-0.018	-0.010	71.707	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	753	TYR	0	0.031	0.005	74.946	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	754	LYS	1	0.899	0.947	70.114	-0.034	-0.034	0.000	0.000	0.000	0.000
455	A	755	LYS	1	0.782	0.909	72.982	-0.025	-0.025	0.000	0.000	0.000	0.000
456	A	756	LEU	0	-0.042	-0.008	75.254	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	757	GLY	0	0.032	0.016	78.407	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	758	GLN	0	0.006	0.005	79.766	0.001	0.001	0.000	0.000	0.000	0.000
459	A	759	THR	0	0.011	-0.008	76.430	0.001	0.001	0.000	0.000	0.000	0.000
460	A	760	HIS	0	0.064	0.026	76.726	0.001	0.001	0.000	0.000	0.000	0.000
461	A	761	LEU	0	0.038	0.020	78.242	0.001	0.001	0.000	0.000	0.000	0.000
462	A	762	ALA	0	-0.034	-0.004	73.983	0.000	0.000	0.000	0.000	0.000	0.000
463	A	763	LEU	0	0.004	0.009	73.261	0.001	0.001	0.000	0.000	0.000	0.000
464	A	764	MET	0	-0.005	0.000	73.696	0.001	0.001	0.000	0.000	0.000	0.000
465	A	765	ASN	0	-0.007	-0.007	74.117	0.000	0.000	0.000	0.000	0.000	0.000
466	A	766	PHE	0	-0.019	-0.025	69.012	0.000	0.000	0.000	0.000	0.000	0.000
467	A	767	SER	0	-0.049	-0.021	69.678	0.001	0.001	0.000	0.000	0.000	0.000
468	A	768	TRP	0	0.078	0.025	70.306	0.001	0.001	0.000	0.000	0.000	0.000
469	A	769	ALA	0	-0.054	-0.027	68.923	0.000	0.000	0.000	0.000	0.000	0.000
470	A	770	MET	0	-0.039	-0.022	65.424	0.001	0.001	0.000	0.000	0.000	0.000
471	A	771	ASP	-1	-0.896	-0.937	66.499	0.044	0.044	0.000	0.000	0.000	0.000
472	A	772	LEU	0	-0.123	-0.048	68.701	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	773	ASP	-1	-0.913	-0.940	62.232	0.045	0.045	0.000	0.000	0.000	0.000
474	A	774	PRO	0	-0.093	-0.050	60.084	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLN)