FMO DATABASE

FMODB ID: J3ZK9

Calculation Name: 4XZC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XZC

Chain ID: A

ChEMBL ID:

UniProt ID: B8PWH3

Base Structure: X-ray

Registration Date: 2023-06-20

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	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8940210.658377
FMO2-HF: Nuclear repulsion	8753529.581737
FMO2-HF: Total energy	-186681.07664
FMO2-MP2: Total energy	-187219.440287

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:1:MET)

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

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.
-5.859	0.085000000000002	3.63	-3.765	-5.812	-0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.025

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	3	ASN	0	-0.005	-0.013	3.431	-4.416	-0.889	0.031	-1.993	-1.565	0.002
4	A	4	GLN	0	0.049	0.006	2.342	0.808	0.959	2.084	-0.581	-1.655	-0.005
5	A	5	ILE	0	-0.023	0.015	6.083	0.396	0.396	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.763	0.842	4.991	2.075	2.075	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.023	10.862	0.106	0.106	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.051	-0.037	14.586	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.034	17.306	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.858	0.912	19.167	0.302	0.302	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.866	0.931	20.750	0.274	0.274	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.703	-0.823	16.545	-0.460	-0.460	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.024	-0.030	14.583	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.784	-0.879	17.266	-0.390	-0.390	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.894	-0.934	18.242	-0.335	-0.335	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.013	0.008	9.747	0.064	0.064	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.001	-0.012	14.924	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.791	0.886	16.840	0.308	0.308	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.013	0.008	15.120	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.003	-0.014	11.758	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.019	0.013	15.029	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.829	-0.900	18.421	-0.275	-0.275	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.787	0.881	11.153	0.753	0.753	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.053	-0.046	14.415	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.024	0.006	17.229	0.034	0.034	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.005	0.010	18.868	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.849	0.935	22.164	0.290	0.290	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.036	0.004	25.842	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.026	-0.003	28.564	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.052	0.020	30.087	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.020	-0.009	26.310	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.077	-0.041	28.894	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.056	-0.055	23.614	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.009	0.004	22.864	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.012	-0.018	21.784	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.071	0.014	16.490	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.057	-0.012	22.450	0.026	0.026	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.870	-0.947	26.059	-0.206	-0.206	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	-0.006	28.389	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.029	-0.018	29.291	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.015	0.001	28.158	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.814	-0.866	30.868	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.049	-0.043	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.026	-0.009	33.692	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.001	-0.003	33.432	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.004	-0.017	28.823	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.843	-0.919	34.695	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.016	-0.008	38.174	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.882	0.945	33.430	0.062	0.062	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.051	-0.004	34.901	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.002	0.005	38.101	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.077	-0.036	40.285	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.022	0.013	37.747	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.043	-0.022	39.367	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.810	-0.894	36.726	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.794	-0.903	37.200	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.840	0.909	32.253	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.853	-0.934	32.233	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.873	0.919	33.235	0.054	0.054	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.897	-0.945	30.537	-0.098	-0.098	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.067	-0.036	28.778	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.027	-0.003	29.057	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.047	0.018	30.726	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.043	-0.021	25.930	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.078	-0.044	26.076	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.048	0.037	26.917	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.006	0.010	25.902	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.061	-0.009	21.613	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.783	-0.897	23.898	-0.207	-0.207	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.018	0.026	25.839	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.068	-0.069	23.806	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.807	0.899	20.139	0.186	0.186	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.064	0.030	20.143	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.053	0.009	22.337	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.070	0.029	19.912	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	-0.005	21.632	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.076	0.047	16.596	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.064	-0.032	17.665	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.715	-0.838	18.744	-0.415	-0.415	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.033	-0.015	16.161	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.064	0.039	14.025	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.032	-0.023	14.743	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.027	-0.017	17.057	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.035	0.005	11.760	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.005	0.020	11.779	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.007	-0.003	10.170	0.037	0.037	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.031	0.016	12.690	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.019	-0.001	16.231	0.087	0.087	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.002	0.005	11.711	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.863	-0.917	14.883	-0.379	-0.379	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.068	-0.056	16.339	0.103	0.103	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.042	0.024	18.768	0.045	0.045	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.007	-0.004	13.920	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.847	0.906	18.613	0.396	0.396	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.045	-0.018	20.916	0.041	0.041	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.032	0.008	21.691	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.865	-0.921	21.738	-0.246	-0.246	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.904	0.961	23.766	0.298	0.298	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.016	0.002	27.183	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.893	0.952	26.628	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.796	-0.895	29.852	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.042	-0.010	31.325	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.026	0.007	27.368	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.835	0.924	31.440	0.113	0.113	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.004	-0.005	33.504	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.043	0.020	27.551	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.749	-0.848	27.397	-0.179	-0.179	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.026	-0.011	30.186	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.858	0.907	32.743	0.096	0.096	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.007	-0.004	25.739	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.012	-0.018	30.798	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.834	-0.889	31.936	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.001	32.391	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.064	-0.020	28.005	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.816	0.912	32.064	0.091	0.091	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.007	-0.001	35.739	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.020	0.005	36.617	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.076	-0.028	35.965	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.793	-0.900	38.148	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.022	0.008	39.554	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.720	-0.823	39.838	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.003	-0.009	35.729	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.009	0.018	34.968	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.016	-0.009	35.690	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.029	-0.015	34.847	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.011	27.660	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.062	0.026	31.379	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.916	0.953	32.943	0.121	0.121	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	0.012	29.778	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.028	0.021	28.202	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.053	-0.036	28.711	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.863	0.912	30.450	0.187	0.187	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.036	-0.010	20.424	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.701	0.793	25.810	0.259	0.259	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.018	-0.003	27.146	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.840	-0.906	26.961	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.013	-0.006	22.289	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.860	0.931	23.274	0.226	0.226	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.068	0.031	20.330	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.745	-0.821	24.119	-0.250	-0.250	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.015	-0.009	21.855	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.022	-0.024	24.956	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.002	0.002	27.876	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.018	-0.010	26.117	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.049	0.011	23.242	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.898	0.962	26.178	0.216	0.216	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.046	29.738	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.036	-0.011	32.105	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.038	-0.038	34.880	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.008	0.015	36.488	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.036	-0.037	40.809	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.019	-0.012	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.001	0.009	42.290	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.016	0.000	44.107	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.905	-0.951	45.589	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.007	-0.004	37.082	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.887	0.934	43.684	0.096	0.096	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.014	41.536	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.014	0.008	41.441	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.045	0.021	44.510	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.809	-0.920	42.923	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.035	0.010	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.035	-0.021	43.630	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.017	0.015	45.773	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.716	-0.840	42.962	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.001	-0.004	40.838	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.845	0.907	43.304	0.078	0.078	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.840	-0.906	45.254	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.018	-0.001	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.036	-0.015	43.322	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.011	0.003	44.993	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.789	-0.856	44.039	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.015	0.005	40.600	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.027	-0.015	43.893	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.725	0.816	46.059	0.075	0.075	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.838	0.898	41.595	0.093	0.093	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.921	0.967	43.208	0.101	0.101	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.000	-0.010	45.867	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.019	0.019	47.152	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.022	0.004	42.013	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.074	-0.033	46.210	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.067	-0.026	48.648	0.003	0.003	0.000	0.000	0.000	0.000
183	A	198	HIS	0	0.012	-0.003	53.164	0.002	0.002	0.000	0.000	0.000	0.000
184	A	199	VAL	0	0.037	0.018	54.734	0.000	0.000	0.000	0.000	0.000	0.000
185	A	200	ASN	0	-0.002	-0.012	57.376	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	TRP	0	0.013	0.003	57.615	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	202	GLY	0	0.069	0.024	58.081	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.826	0.893	58.400	0.050	0.050	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.857	-0.935	61.262	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.017	-0.001	59.581	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.006	0.000	60.204	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.035	-0.015	62.284	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.075	0.034	65.642	0.002	0.002	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.878	0.954	66.931	0.041	0.041	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.085	0.017	65.705	0.000	0.000	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.017	0.012	66.280	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	212	VAL	0	-0.001	0.001	63.654	0.001	0.001	0.000	0.000	0.000	0.000
198	A	213	VAL	0	-0.053	-0.021	62.229	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	PHE	0	0.022	0.011	64.104	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	ASN	0	-0.032	-0.007	66.201	0.002	0.002	0.000	0.000	0.000	0.000
201	A	216	PRO	0	0.021	0.025	60.978	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	PRO	0	-0.018	-0.008	60.794	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	TRP	0	-0.039	-0.028	58.231	0.000	0.000	0.000	0.000	0.000	0.000
204	A	219	GLY	0	-0.006	-0.009	60.030	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.779	-0.909	59.220	-0.049	-0.049	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.012	0.022	58.947	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	ASN	0	-0.001	-0.006	55.622	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	223	LYS	1	0.886	0.972	54.525	0.045	0.045	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.014	0.000	49.992	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	GLY	0	0.042	0.010	49.909	0.003	0.003	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.753	0.854	43.674	0.083	0.083	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.045	-0.057	42.219	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.011	0.022	43.822	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	229	ILE	0	-0.032	-0.015	44.160	0.001	0.001	0.000	0.000	0.000	0.000
215	A	230	PRO	0	0.045	0.012	47.928	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	LEU	0	0.004	-0.007	51.642	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.062	0.035	53.803	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	VAL	0	-0.007	-0.003	49.141	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	THR	0	0.008	-0.005	48.523	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.048	-0.016	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	MET	0	0.033	0.010	53.696	0.000	0.000	0.000	0.000	0.000	0.000
222	A	237	VAL	0	-0.044	-0.012	47.494	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	238	LYS	1	0.927	0.960	47.061	0.073	0.073	0.000	0.000	0.000	0.000
224	A	239	VAL	0	0.031	0.029	52.016	0.001	0.001	0.000	0.000	0.000	0.000
225	A	240	ALA	0	-0.039	-0.018	51.379	0.000	0.000	0.000	0.000	0.000	0.000
226	A	241	GLU	-1	-0.899	-0.947	47.258	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.037	-0.008	51.056	0.000	0.000	0.000	0.000	0.000	0.000
228	A	243	ASP	-1	-0.773	-0.856	54.364	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	244	GLY	0	0.029	0.025	53.535	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	HIS	0	0.048	0.007	49.322	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.938	0.957	52.897	0.059	0.059	0.000	0.000	0.000	0.000
232	A	247	ARG	1	0.800	0.893	56.182	0.054	0.054	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.038	0.015	51.695	0.001	0.001	0.000	0.000	0.000	0.000
234	A	249	GLU	-1	-0.854	-0.904	56.088	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.820	-0.886	58.341	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	251	ILE	0	-0.008	0.018	56.967	0.002	0.002	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.826	0.878	54.790	0.069	0.069	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.873	0.929	60.024	0.054	0.054	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.034	0.018	63.336	0.002	0.002	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.037	-0.022	59.068	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	LEU	0	-0.039	-0.009	63.348	0.000	0.000	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.878	-0.932	65.746	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.041	-0.014	64.072	0.001	0.001	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.851	0.908	65.393	0.048	0.048	0.000	0.000	0.000	0.000
245	A	260	LYS	1	0.779	0.875	67.690	0.040	0.040	0.000	0.000	0.000	0.000
246	A	261	TRP	0	0.056	0.024	70.902	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	ILE	0	-0.004	-0.012	67.380	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.899	-0.942	70.648	-0.043	-0.043	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.832	-0.894	72.704	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	265	ASN	0	-0.045	-0.024	74.940	0.002	0.002	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.820	0.910	70.280	0.039	0.039	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.898	-0.948	74.713	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-1.007	-0.993	76.261	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	269	LEU	0	-0.094	-0.049	69.707	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.797	-0.887	70.202	-0.037	-0.037	0.000	0.000	0.000	0.000
256	A	271	ASP	-1	-0.862	-0.939	70.623	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	272	GLY	0	0.036	0.043	67.781	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.724	0.840	66.325	0.037	0.037	0.000	0.000	0.000	0.000
259	A	274	GLY	0	0.079	0.035	66.359	0.001	0.001	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.849	-0.926	65.475	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	276	GLU	-1	-0.817	-0.898	59.752	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	277	LEU	0	0.002	0.017	60.941	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	278	VAL	0	0.083	0.031	61.301	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.816	0.908	57.785	0.053	0.053	0.000	0.000	0.000	0.000
265	A	280	THR	0	-0.029	-0.019	56.864	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.001	-0.006	56.371	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	282	THR	0	-0.027	-0.025	56.586	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.798	0.891	49.049	0.077	0.077	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.003	-0.023	52.265	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	285	LEU	0	0.022	0.009	52.412	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	286	ALA	0	-0.019	-0.008	50.651	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.843	-0.908	48.001	-0.086	-0.086	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.010	-0.004	47.864	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	289	ILE	0	0.001	-0.005	49.077	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.812	-0.894	42.206	-0.118	-0.118	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.025	-0.017	43.297	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	292	ALA	0	0.078	0.037	44.738	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.857	0.937	44.810	0.092	0.092	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.785	0.891	39.492	0.117	0.117	0.000	0.000	0.000	0.000
280	A	295	SER	0	-0.020	-0.029	41.642	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	296	SER	0	-0.031	-0.034	43.566	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.029	-0.007	40.465	0.000	0.000	0.000	0.000	0.000	0.000
283	A	298	LEU	0	-0.004	-0.002	37.072	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	299	ARG	1	0.876	0.928	40.141	0.077	0.077	0.000	0.000	0.000	0.000
285	A	300	ALA	0	0.035	0.023	42.997	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	GLN	0	-0.037	-0.013	38.360	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.037	0.039	37.046	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	303	ALA	0	-0.042	-0.031	32.566	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	304	GLN	0	0.002	-0.003	32.661	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	305	ILE	0	-0.027	-0.017	26.454	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.786	-0.853	26.864	-0.276	-0.276	0.000	0.000	0.000	0.000
292	A	307	SER	0	-0.014	-0.032	23.492	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	308	ILE	0	0.024	0.032	18.983	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	309	PHE	0	0.008	0.017	21.405	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	310	SER	0	0.011	-0.008	23.035	0.004	0.004	0.000	0.000	0.000	0.000
296	A	311	SER	0	0.002	-0.007	18.473	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	TYR	0	-0.003	-0.029	15.635	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	313	TYR	0	-0.042	-0.037	19.337	0.004	0.004	0.000	0.000	0.000	0.000
299	A	314	TRP	0	-0.021	-0.050	20.092	0.003	0.003	0.000	0.000	0.000	0.000
300	A	315	ALA	0	0.017	0.012	15.290	0.006	0.006	0.000	0.000	0.000	0.000
301	A	316	TRP	0	-0.043	-0.044	16.797	0.006	0.006	0.000	0.000	0.000	0.000
302	A	317	LYS	1	0.865	0.943	18.941	0.217	0.217	0.000	0.000	0.000	0.000
303	A	318	ALA	0	-0.048	-0.019	16.433	0.031	0.031	0.000	0.000	0.000	0.000
304	A	319	GLY	0	-0.065	-0.040	16.580	0.015	0.015	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.052	-0.014	11.576	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.029	0.014	11.417	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	322	PRO	0	0.060	0.006	10.723	-0.161	-0.161	0.000	0.000	0.000	0.000
308	A	323	VAL	0	0.013	0.018	6.939	-0.313	-0.313	0.000	0.000	0.000	0.000
309	A	324	THR	0	0.028	0.008	6.120	-0.519	-0.519	0.000	0.000	0.000	0.000
310	A	325	PHE	0	0.019	0.022	7.907	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	326	PRO	0	0.048	0.020	3.995	0.206	0.387	-0.001	-0.042	-0.139	0.000
312	A	327	THR	0	-0.038	-0.026	4.600	0.300	0.444	-0.001	-0.010	-0.133	0.000
313	A	328	LEU	0	-0.021	-0.004	6.335	0.352	0.352	0.000	0.000	0.000	0.000
314	A	329	SER	0	0.020	0.014	8.475	0.106	0.106	0.000	0.000	0.000	0.000
315	A	330	GLN	0	0.054	0.021	6.356	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	331	PHE	0	-0.047	-0.026	8.509	0.252	0.252	0.000	0.000	0.000	0.000
317	A	332	LEU	0	-0.013	-0.021	11.047	0.116	0.116	0.000	0.000	0.000	0.000
318	A	333	PHE	0	0.025	0.027	10.801	0.049	0.049	0.000	0.000	0.000	0.000
319	A	334	GLU	-1	-0.802	-0.888	10.862	-0.242	-0.242	0.000	0.000	0.000	0.000
320	A	335	MET	0	-0.115	-0.062	13.598	0.077	0.077	0.000	0.000	0.000	0.000
321	A	336	GLY	0	0.079	0.047	16.289	0.042	0.042	0.000	0.000	0.000	0.000
322	A	337	GLN	0	-0.019	0.000	13.077	0.044	0.044	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.009	0.002	17.760	0.043	0.043	0.000	0.000	0.000	0.000
324	A	339	PRO	0	0.048	0.025	21.253	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.772	0.871	14.802	0.224	0.224	0.000	0.000	0.000	0.000
326	A	341	GLY	0	0.101	0.056	19.878	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	342	GLY	0	0.070	0.025	21.638	0.023	0.023	0.000	0.000	0.000	0.000
328	A	343	LYS	1	1.002	0.977	22.881	0.046	0.046	0.000	0.000	0.000	0.000
329	A	344	LYS	1	0.891	0.973	20.085	0.092	0.092	0.000	0.000	0.000	0.000
330	A	345	MET	0	0.025	0.040	17.724	0.002	0.002	0.000	0.000	0.000	0.000
331	A	346	ILE	0	0.028	0.006	18.674	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.919	0.965	20.509	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	348	ALA	0	0.028	0.015	15.577	0.024	0.024	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.019	0.001	15.137	0.014	0.014	0.000	0.000	0.000	0.000
335	A	350	THR	0	-0.027	-0.033	16.995	0.012	0.012	0.000	0.000	0.000	0.000
336	A	351	ASN	0	-0.018	-0.008	17.448	0.003	0.003	0.000	0.000	0.000	0.000
337	A	352	THR	0	0.000	0.020	11.581	0.072	0.072	0.000	0.000	0.000	0.000
338	A	353	PRO	0	0.033	0.012	11.469	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	354	LEU	0	-0.020	0.000	7.992	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	355	LYS	1	0.994	0.976	12.127	0.007	0.007	0.000	0.000	0.000	0.000
341	A	356	TRP	0	0.023	0.021	9.389	0.086	0.086	0.000	0.000	0.000	0.000
342	A	357	GLY	0	0.039	0.017	14.261	0.001	0.001	0.000	0.000	0.000	0.000
343	A	358	LYS	1	0.896	0.932	15.509	0.040	0.040	0.000	0.000	0.000	0.000
344	A	359	LYS	1	0.936	0.990	17.863	0.220	0.220	0.000	0.000	0.000	0.000
345	A	360	ILE	0	0.033	0.022	16.259	0.006	0.006	0.000	0.000	0.000	0.000
346	A	361	ILE	0	-0.004	-0.003	19.309	0.011	0.011	0.000	0.000	0.000	0.000
347	A	362	SER	0	-0.086	-0.051	21.905	0.010	0.010	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.010	-0.001	20.603	0.004	0.004	0.000	0.000	0.000	0.000
349	A	364	PHE	0	-0.022	-0.015	20.366	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	365	ALA	0	0.024	0.014	25.560	0.012	0.012	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.803	-0.888	29.297	-0.094	-0.094	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-0.858	-0.940	31.531	-0.104	-0.104	0.000	0.000	0.000	0.000
353	A	368	ASP	-1	-0.958	-0.975	33.413	-0.062	-0.062	0.000	0.000	0.000	0.000
354	A	369	PHE	0	-0.088	-0.025	34.445	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	ASN	0	0.007	0.013	36.447	0.002	0.002	0.000	0.000	0.000	0.000
356	A	371	GLY	0	-0.018	-0.025	39.451	0.001	0.001	0.000	0.000	0.000	0.000
357	A	372	ASN	0	0.008	0.009	39.162	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	373	LYS	1	0.905	0.927	33.847	0.092	0.092	0.000	0.000	0.000	0.000
359	A	374	LEU	0	-0.036	-0.003	34.574	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	375	TYR	0	-0.072	-0.061	36.130	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	376	MET	0	0.037	0.043	31.062	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	377	HIS	0	0.041	0.015	31.148	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.006	0.000	30.382	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	379	GLY	0	0.023	0.005	27.487	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	380	VAL	0	-0.021	0.009	26.955	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	381	LEU	0	0.004	0.016	20.581	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	382	THR	0	0.101	0.029	24.767	0.014	0.014	0.000	0.000	0.000	0.000
368	A	383	ALA	0	0.015	-0.003	23.016	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.035	0.027	23.395	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	385	ARG	1	0.818	0.888	24.503	0.162	0.162	0.000	0.000	0.000	0.000
371	A	386	MET	0	0.032	0.018	16.700	-0.026	-0.026	0.000	0.000	0.000	0.000
372	A	387	SER	0	-0.001	-0.003	19.698	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	388	GLU	-1	-0.773	-0.830	21.569	-0.287	-0.287	0.000	0.000	0.000	0.000
374	A	389	MET	0	0.009	0.008	16.331	-0.012	-0.012	0.000	0.000	0.000	0.000
375	A	390	GLY	0	0.017	0.008	16.885	-0.068	-0.068	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.049	0.021	17.248	-0.047	-0.047	0.000	0.000	0.000	0.000
377	A	392	CYS	0	-0.156	-0.057	18.423	0.000	0.000	0.000	0.000	0.000	0.000
378	A	393	PHE	0	0.016	-0.030	13.180	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.004	0.007	12.589	-0.149	-0.149	0.000	0.000	0.000	0.000
380	A	395	VAL	0	-0.006	0.003	14.187	0.054	0.054	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.013	-0.005	10.822	0.019	0.019	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.024	0.034	7.450	-0.090	-0.090	0.000	0.000	0.000	0.000
383	A	398	VAL	0	0.011	-0.010	6.199	-0.338	-0.338	0.000	0.000	0.000	0.000
384	A	399	SER	0	-0.037	-0.015	2.262	-1.185	-0.840	1.373	-0.528	-1.190	0.000
385	A	400	ASN	0	-0.055	-0.042	3.254	-4.106	-2.510	0.144	-0.611	-1.130	-0.006
386	A	401	PRO	0	0.017	0.015	5.871	0.615	0.615	0.000	0.000	0.000	0.000
387	A	402	GLU	-1	-0.789	-0.873	8.888	-0.670	-0.670	0.000	0.000	0.000	0.000
388	A	403	ASP	-1	-0.818	-0.899	8.330	-0.889	-0.889	0.000	0.000	0.000	0.000
389	A	404	ALA	0	-0.033	-0.021	11.493	0.118	0.118	0.000	0.000	0.000	0.000
390	A	405	VAL	0	-0.009	0.005	13.877	0.080	0.080	0.000	0.000	0.000	0.000
391	A	406	LEU	0	-0.036	-0.014	13.404	0.064	0.064	0.000	0.000	0.000	0.000
392	A	407	GLY	0	0.001	0.012	16.616	0.056	0.056	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.081	-0.065	15.505	0.009	0.009	0.000	0.000	0.000	0.000
394	A	409	GLY	0	-0.023	0.004	17.656	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	410	HIS	0	-0.026	-0.014	16.523	0.038	0.038	0.000	0.000	0.000	0.000
396	A	411	SER	0	0.061	0.013	21.859	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	412	LYS	1	0.811	0.870	24.095	0.258	0.258	0.000	0.000	0.000	0.000
398	A	413	SER	0	0.026	0.006	21.256	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	LEU	0	0.050	0.038	24.299	0.001	0.001	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.032	-0.026	27.803	0.009	0.009	0.000	0.000	0.000	0.000
401	A	416	ASN	0	-0.068	-0.031	24.714	0.013	0.013	0.000	0.000	0.000	0.000
402	A	417	TYR	0	0.017	-0.006	27.593	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	418	LYS	1	0.829	0.932	30.124	0.188	0.188	0.000	0.000	0.000	0.000
404	A	419	ILE	0	0.002	-0.009	33.077	0.005	0.005	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.817	-0.907	35.577	-0.156	-0.156	0.000	0.000	0.000	0.000
406	A	421	THR	0	0.019	-0.001	38.159	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.038	-0.017	37.350	0.008	0.008	0.000	0.000	0.000	0.000
408	A	423	ALA	0	0.023	0.023	35.498	0.001	0.001	0.000	0.000	0.000	0.000
409	A	424	GLY	0	-0.004	0.004	37.491	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.038	-0.041	37.384	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	426	PRO	0	0.056	0.025	33.052	0.002	0.002	0.000	0.000	0.000	0.000
412	A	427	CYS	0	-0.002	0.022	32.715	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	428	ALA	0	0.008	-0.002	33.893	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	LYS	1	0.828	0.936	36.041	0.117	0.117	0.000	0.000	0.000	0.000
415	A	430	GLU	-1	-0.766	-0.886	30.879	-0.147	-0.147	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.055	-0.030	33.588	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	VAL	0	0.010	0.004	34.964	0.004	0.004	0.000	0.000	0.000	0.000
418	A	433	GLN	0	-0.033	-0.017	34.219	0.012	0.012	0.000	0.000	0.000	0.000
419	A	434	LEU	0	-0.014	-0.015	30.195	0.004	0.004	0.000	0.000	0.000	0.000
420	A	435	PHE	0	0.000	-0.010	34.402	0.004	0.004	0.000	0.000	0.000	0.000
421	A	436	ARG	1	0.804	0.883	37.685	0.097	0.097	0.000	0.000	0.000	0.000
422	A	437	ILE	0	-0.006	0.001	33.561	0.004	0.004	0.000	0.000	0.000	0.000
423	A	438	GLN	0	-0.002	0.008	35.316	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.822	0.893	37.628	0.088	0.088	0.000	0.000	0.000	0.000
425	A	440	ALA	0	-0.018	-0.003	39.712	0.004	0.004	0.000	0.000	0.000	0.000
426	A	441	GLY	0	-0.001	0.000	38.933	0.004	0.004	0.000	0.000	0.000	0.000
427	A	442	PHE	0	-0.048	-0.039	34.944	0.003	0.003	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.772	-0.882	40.868	-0.067	-0.067	0.000	0.000	0.000	0.000
429	A	444	LEU	0	0.000	-0.008	39.723	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	445	ASP	-1	-0.808	-0.854	42.300	-0.072	-0.072	0.000	0.000	0.000	0.000
431	A	446	SER	0	-0.102	-0.048	41.693	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	447	MET	0	-0.041	-0.009	37.436	-0.004	-0.004	0.000	0.000	0.000	0.000
433	A	448	ASP	-1	-0.795	-0.896	37.635	-0.094	-0.094	0.000	0.000	0.000	0.000
434	A	449	ILE	0	-0.087	-0.059	33.477	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	450	VAL	0	0.061	0.059	35.853	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	451	ALA	0	-0.005	-0.017	31.371	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	452	SER	0	0.021	0.000	33.329	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.774	-0.913	34.807	-0.105	-0.105	0.000	0.000	0.000	0.000
439	A	454	HIS	0	-0.002	-0.003	32.188	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	455	LEU	0	-0.027	-0.014	29.137	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	456	LEU	0	0.036	0.023	33.232	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	457	HIS	0	0.028	0.001	36.691	0.002	0.002	0.000	0.000	0.000	0.000
443	A	458	GLN	0	-0.031	-0.030	30.939	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	459	SER	0	0.003	-0.010	34.683	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.004	0.015	35.615	0.001	0.001	0.000	0.000	0.000	0.000
446	A	461	VAL	0	-0.039	-0.019	36.484	0.003	0.003	0.000	0.000	0.000	0.000
447	A	462	GLY	0	0.014	0.005	36.498	0.002	0.002	0.000	0.000	0.000	0.000
448	A	463	LYS	1	0.764	0.895	28.120	0.236	0.236	0.000	0.000	0.000	0.000
449	A	464	ARG	1	0.834	0.917	31.111	0.182	0.182	0.000	0.000	0.000	0.000
450	A	465	CYS	0	0.022	0.036	25.102	-0.020	-0.020	0.000	0.000	0.000	0.000
451	A	466	HIS	0	0.029	0.007	20.818	0.049	0.049	0.000	0.000	0.000	0.000
452	A	467	PHE	0	0.038	0.004	18.858	0.018	0.018	0.000	0.000	0.000	0.000
453	A	468	GLN	0	0.052	0.047	24.875	0.007	0.007	0.000	0.000	0.000	0.000
454	A	469	ASN	0	-0.050	-0.035	28.587	0.017	0.017	0.000	0.000	0.000	0.000
455	A	470	ALA	0	0.059	0.009	30.606	0.004	0.004	0.000	0.000	0.000	0.000
456	A	471	TYR	0	-0.013	-0.005	34.041	0.012	0.012	0.000	0.000	0.000	0.000
457	A	472	LYS	1	0.865	0.924	35.783	0.171	0.171	0.000	0.000	0.000	0.000
458	A	473	VAL	0	-0.023	0.016	36.703	0.006	0.006	0.000	0.000	0.000	0.000
459	A	474	LYS	1	0.927	0.970	39.386	0.112	0.112	0.000	0.000	0.000	0.000
460	A	475	GLY	0	0.033	0.005	43.106	0.001	0.001	0.000	0.000	0.000	0.000
461	A	476	ASN	0	-0.003	0.006	44.254	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	477	ALA	0	0.046	0.033	40.806	0.003	0.003	0.000	0.000	0.000	0.000
463	A	478	THR	0	-0.003	-0.017	42.751	0.002	0.002	0.000	0.000	0.000	0.000
464	A	479	ASN	0	-0.066	-0.045	44.837	0.007	0.007	0.000	0.000	0.000	0.000
465	A	480	VAL	0	-0.013	0.007	43.610	0.001	0.001	0.000	0.000	0.000	0.000
466	A	481	GLU	-1	-0.818	-0.892	47.054	-0.079	-0.079	0.000	0.000	0.000	0.000
467	A	482	ILE	0	0.018	0.021	43.758	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	483	VAL	0	-0.014	-0.008	46.875	0.003	0.003	0.000	0.000	0.000	0.000

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