FMO DATABASE

FMODB ID: N1M6Q

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	OptHSide
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	-8923163.559579
FMO2-HF: Nuclear repulsion	8736483.674898
FMO2-HF: Total energy	-186679.884682
FMO2-MP2: Total energy	-187218.317634

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.
-4.501	1.056	1.35	-2.79	-4.116	0

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 : 0.036 / q_NPA : 0.020

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	-0.002	-0.020	3.642	-3.716	-0.207	-0.007	-1.897	-1.605	0.005
4	A	4	GLN	0	0.012	-0.015	2.547	0.171	0.893	0.823	-0.398	-1.146	-0.004
5	A	5	ILE	0	-0.025	0.010	6.367	0.314	0.314	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.773	0.867	5.192	1.890	1.890	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.015	11.106	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.073	-0.044	14.816	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.020	-0.037	17.607	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.873	0.924	19.424	0.289	0.289	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.863	0.931	21.270	0.263	0.263	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.712	-0.833	16.762	-0.434	-0.434	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.047	-0.048	15.015	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.778	-0.877	17.204	-0.382	-0.382	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.911	-0.943	18.287	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.018	0.016	10.038	0.048	0.048	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.010	-0.005	15.212	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.834	0.917	17.127	0.292	0.292	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.029	0.016	15.474	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.004	-0.014	12.395	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.015	-0.016	15.455	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.856	-0.927	18.878	-0.266	-0.266	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.792	0.887	11.502	0.733	0.733	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.059	-0.035	15.134	0.033	0.033	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.012	0.021	17.673	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.001	0.013	19.286	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.906	0.950	22.648	0.281	0.281	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.045	0.012	26.225	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.019	0.011	28.853	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.060	0.013	30.260	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.001	0.014	26.725	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.085	-0.048	29.079	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.065	-0.055	23.637	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.011	-0.009	23.782	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.008	-0.018	22.251	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.034	0.005	16.739	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.042	0.006	22.655	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.924	-0.976	26.133	-0.190	-0.190	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.005	-0.006	28.689	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.048	-0.030	29.704	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.010	0.005	28.304	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.789	-0.852	30.980	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.088	-0.060	30.290	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.039	-0.012	33.715	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.004	-0.012	33.538	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.005	-0.007	29.182	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.863	-0.937	35.079	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.031	0.001	38.593	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.890	0.939	33.128	0.058	0.058	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.041	0.010	34.903	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.013	-0.012	38.208	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.086	-0.030	40.519	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.012	0.024	38.056	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.017	-0.016	39.845	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.813	-0.901	36.661	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.775	-0.901	37.189	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.826	0.912	32.450	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.875	-0.948	32.277	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.875	0.924	33.335	0.048	0.048	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.918	-0.954	30.758	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.102	-0.053	28.173	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.010	0.011	29.140	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.053	0.025	30.992	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.047	-0.026	26.077	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.067	-0.044	26.421	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.053	0.043	27.293	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.016	0.004	26.024	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.040	-0.013	21.930	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.808	-0.908	24.129	-0.187	-0.187	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.016	0.032	26.395	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.074	-0.078	24.042	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.840	0.928	20.442	0.168	0.168	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.046	0.014	20.128	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.056	0.006	22.580	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.060	0.029	19.915	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.003	-0.003	21.591	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.061	0.046	16.661	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.054	-0.032	17.846	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.721	-0.835	19.194	-0.380	-0.380	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.005	0.001	16.366	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.063	0.029	14.306	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.042	-0.027	14.870	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.047	-0.027	17.594	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.039	-0.004	12.247	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	0.022	12.114	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.043	0.010	10.054	0.038	0.038	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.041	0.028	12.739	0.056	0.056	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.016	0.006	16.425	0.079	0.079	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.016	0.006	11.736	0.042	0.042	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.861	-0.927	15.064	-0.374	-0.374	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.086	-0.058	16.396	0.101	0.101	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.052	0.021	19.176	0.045	0.045	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.015	-0.009	14.139	0.038	0.038	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.872	0.927	18.764	0.383	0.383	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.081	-0.044	20.862	0.040	0.040	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.023	0.000	21.640	0.038	0.038	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.858	-0.912	21.381	-0.228	-0.228	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.918	0.968	24.531	0.254	0.254	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.042	-0.016	27.206	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.934	0.969	26.827	0.153	0.153	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.809	-0.899	29.912	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.039	-0.010	31.200	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.017	0.003	27.146	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.831	0.911	31.223	0.104	0.104	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.002	-0.001	33.349	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.059	0.027	27.372	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.738	-0.833	27.445	-0.162	-0.162	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.039	-0.018	30.135	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.838	0.895	32.708	0.086	0.086	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.003	-0.012	26.062	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.000	-0.020	31.065	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.833	-0.901	32.171	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.005	0.012	32.560	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.064	-0.022	28.227	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.893	0.948	32.260	0.077	0.077	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.001	0.003	35.864	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.001	-0.003	36.943	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.051	-0.015	35.925	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.820	-0.915	38.185	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.045	0.014	39.457	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.734	-0.835	39.793	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.012	-0.005	35.735	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.024	0.025	35.044	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.020	-0.013	35.670	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.043	-0.023	34.949	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.002	27.504	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.046	0.012	31.318	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.911	0.963	33.169	0.114	0.114	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.011	0.000	29.922	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.030	0.022	28.224	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.058	-0.041	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.849	0.910	30.515	0.173	0.173	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.010	0.010	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.727	0.823	26.385	0.245	0.245	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.021	-0.004	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.841	-0.902	27.384	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.060	-0.043	22.682	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.915	0.957	23.554	0.209	0.209	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.047	0.023	20.783	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.758	-0.844	24.477	-0.234	-0.234	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.002	0.017	22.354	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.028	-0.033	25.394	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.009	-0.002	28.532	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.017	0.014	26.481	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.046	0.006	23.702	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.913	0.969	26.783	0.198	0.198	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.023	-0.044	30.326	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.065	-0.027	32.570	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.026	-0.030	35.425	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.008	0.010	36.785	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.028	-0.042	41.143	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.027	-0.027	41.233	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.008	0.006	42.556	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.014	0.001	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.909	-0.952	46.133	-0.089	-0.089	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.035	0.009	37.687	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.882	0.944	43.428	0.093	0.093	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.027	0.012	41.850	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.004	0.013	41.497	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.051	0.019	44.655	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.843	-0.946	43.230	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.025	0.011	39.875	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.071	-0.033	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.009	0.008	46.319	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.719	-0.856	43.602	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.024	0.016	41.378	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.872	0.959	43.751	0.074	0.074	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.845	-0.914	46.062	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.020	-0.004	38.036	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.058	-0.037	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.022	0.005	45.242	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.766	-0.849	44.033	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.010	0.010	40.775	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.039	-0.021	44.040	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.704	0.800	45.990	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.840	0.900	41.488	0.085	0.085	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.946	0.980	43.562	0.091	0.091	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.003	-0.014	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.007	0.019	47.344	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.013	0.019	42.143	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.122	-0.050	46.440	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.021	-0.006	48.993	0.002	0.002	0.000	0.000	0.000	0.000
183	A	198	HIS	0	0.006	0.000	53.081	0.002	0.002	0.000	0.000	0.000	0.000
184	A	199	VAL	0	0.052	0.038	55.033	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	200	ASN	0	-0.001	-0.007	57.749	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	201	TRP	0	0.017	0.005	57.605	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	202	GLY	0	0.081	0.037	58.152	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.830	0.885	58.133	0.047	0.047	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.912	-0.958	61.129	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.022	-0.014	59.541	0.000	0.000	0.000	0.000	0.000	0.000
191	A	206	ALA	0	-0.027	-0.023	60.137	0.000	0.000	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.053	-0.027	62.118	0.000	0.000	0.000	0.000	0.000	0.000
193	A	208	GLY	0	0.075	0.040	65.263	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	LYS	1	0.895	0.965	66.731	0.037	0.037	0.000	0.000	0.000	0.000
195	A	210	PHE	0	0.115	0.033	65.559	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.034	0.028	66.172	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	212	VAL	0	0.005	0.009	63.574	0.001	0.001	0.000	0.000	0.000	0.000
198	A	213	VAL	0	-0.079	-0.048	62.325	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	214	PHE	0	-0.023	-0.015	64.231	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	ASN	0	-0.028	-0.008	66.176	0.001	0.001	0.000	0.000	0.000	0.000
201	A	216	PRO	0	0.011	0.019	61.063	0.000	0.000	0.000	0.000	0.000	0.000
202	A	217	PRO	0	0.006	0.011	61.096	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	TRP	0	-0.045	-0.034	58.137	0.001	0.001	0.000	0.000	0.000	0.000
204	A	219	GLY	0	-0.009	-0.011	59.965	0.000	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.783	-0.909	59.246	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.023	0.023	58.854	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	ASN	0	-0.013	-0.015	56.206	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	223	LYS	1	0.889	0.975	54.732	0.041	0.041	0.000	0.000	0.000	0.000
209	A	224	THR	0	-0.023	0.002	49.911	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	GLY	0	0.025	0.004	49.919	0.003	0.003	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.775	0.876	43.702	0.076	0.076	0.000	0.000	0.000	0.000
212	A	227	SER	0	-0.048	-0.060	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.001	0.011	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	229	ILE	0	-0.019	-0.008	44.157	0.000	0.000	0.000	0.000	0.000	0.000
215	A	230	PRO	0	0.056	0.017	47.955	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	LEU	0	-0.005	-0.021	51.554	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	232	ALA	0	0.062	0.032	53.564	0.000	0.000	0.000	0.000	0.000	0.000
218	A	233	VAL	0	0.003	0.006	49.162	0.000	0.000	0.000	0.000	0.000	0.000
219	A	234	THR	0	0.001	-0.006	48.340	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.045	-0.033	50.782	0.000	0.000	0.000	0.000	0.000	0.000
221	A	236	MET	0	0.025	0.010	53.595	0.001	0.001	0.000	0.000	0.000	0.000
222	A	237	VAL	0	-0.044	-0.019	47.298	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	238	LYS	1	0.937	0.970	47.811	0.065	0.065	0.000	0.000	0.000	0.000
224	A	239	VAL	0	0.030	0.024	51.979	0.001	0.001	0.000	0.000	0.000	0.000
225	A	240	ALA	0	-0.050	-0.021	51.049	0.000	0.000	0.000	0.000	0.000	0.000
226	A	241	GLU	-1	-0.931	-0.979	46.902	-0.074	-0.074	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.021	0.008	50.913	0.000	0.000	0.000	0.000	0.000	0.000
228	A	243	ASP	-1	-0.793	-0.856	54.160	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	244	GLY	0	0.019	0.014	53.507	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	HIS	0	0.051	0.012	49.637	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	246	LYS	1	0.921	0.945	53.078	0.054	0.054	0.000	0.000	0.000	0.000
232	A	247	ARG	1	0.890	0.949	56.140	0.050	0.050	0.000	0.000	0.000	0.000
233	A	248	LEU	0	0.026	0.004	51.630	0.001	0.001	0.000	0.000	0.000	0.000
234	A	249	GLU	-1	-0.841	-0.903	55.975	-0.065	-0.065	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.822	-0.890	58.234	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	251	ILE	0	0.023	0.028	57.104	0.001	0.001	0.000	0.000	0.000	0.000
237	A	252	ARG	1	0.834	0.897	54.754	0.064	0.064	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.888	0.935	60.131	0.050	0.050	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.025	0.023	63.092	0.002	0.002	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.026	-0.019	58.952	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	LEU	0	-0.042	-0.013	63.353	0.001	0.001	0.000	0.000	0.000	0.000
242	A	257	ASP	-1	-0.878	-0.932	65.511	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	258	LEU	0	-0.046	-0.021	64.114	0.001	0.001	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.864	0.925	65.026	0.045	0.045	0.000	0.000	0.000	0.000
245	A	260	LYS	1	0.793	0.880	67.563	0.037	0.037	0.000	0.000	0.000	0.000
246	A	261	TRP	0	0.046	0.025	70.476	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	ILE	0	-0.008	-0.013	67.419	0.001	0.001	0.000	0.000	0.000	0.000
248	A	263	GLU	-1	-0.909	-0.956	70.539	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.826	-0.889	72.684	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	265	ASN	0	-0.055	-0.036	74.879	0.002	0.002	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.803	0.912	70.446	0.036	0.036	0.000	0.000	0.000	0.000
252	A	267	ASP	-1	-0.911	-0.961	74.638	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	268	GLU	-1	-0.990	-0.977	76.683	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	269	LEU	0	-0.075	-0.040	69.810	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.837	-0.908	69.961	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	271	ASP	-1	-0.882	-0.950	70.960	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	272	GLY	0	0.039	0.041	67.787	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.774	0.865	66.217	0.034	0.034	0.000	0.000	0.000	0.000
259	A	274	GLY	0	0.071	0.033	66.225	0.001	0.001	0.000	0.000	0.000	0.000
260	A	275	ASP	-1	-0.847	-0.931	65.143	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	276	GLU	-1	-0.853	-0.918	59.853	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.014	0.007	61.137	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	278	VAL	0	0.092	0.034	61.159	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	279	LYS	1	0.835	0.926	57.710	0.049	0.049	0.000	0.000	0.000	0.000
265	A	280	THR	0	-0.018	-0.011	56.659	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.003	-0.010	56.306	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	282	THR	0	-0.013	-0.026	56.503	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	LYS	1	0.809	0.902	48.850	0.072	0.072	0.000	0.000	0.000	0.000
269	A	284	GLN	0	0.035	0.001	52.258	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	LEU	0	0.013	0.008	52.709	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	286	ALA	0	-0.033	-0.016	50.860	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	287	ASP	-1	-0.845	-0.916	48.201	-0.080	-0.080	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.017	0.010	47.815	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	289	ILE	0	-0.002	-0.007	48.891	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	GLU	-1	-0.823	-0.901	42.429	-0.109	-0.109	0.000	0.000	0.000	0.000
276	A	291	LEU	0	-0.026	-0.012	43.313	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	292	ALA	0	0.041	0.017	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	293	LYS	1	0.856	0.929	45.028	0.085	0.085	0.000	0.000	0.000	0.000
279	A	294	LYS	1	0.805	0.893	39.608	0.108	0.108	0.000	0.000	0.000	0.000
280	A	295	SER	0	0.012	0.002	41.475	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	296	SER	0	-0.056	-0.042	43.641	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	297	ALA	0	-0.031	-0.005	40.802	0.000	0.000	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.004	0.012	37.281	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	299	ARG	1	0.883	0.931	40.215	0.071	0.071	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.009	-0.005	42.858	0.001	0.001	0.000	0.000	0.000	0.000
286	A	301	GLN	0	-0.007	0.003	38.385	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	302	GLY	0	0.043	0.036	37.042	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	303	ALA	0	-0.055	-0.033	32.872	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	304	GLN	0	-0.015	-0.016	32.754	0.002	0.002	0.000	0.000	0.000	0.000
290	A	305	ILE	0	-0.011	-0.015	26.192	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	306	ASP	-1	-0.785	-0.851	26.637	-0.261	-0.261	0.000	0.000	0.000	0.000
292	A	307	SER	0	-0.012	-0.035	23.155	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	308	ILE	0	0.049	0.044	18.875	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	309	PHE	0	0.014	0.020	21.312	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	310	SER	0	0.019	0.006	23.341	0.011	0.011	0.000	0.000	0.000	0.000
296	A	311	SER	0	-0.024	-0.017	18.399	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	312	TYR	0	0.007	-0.023	15.610	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	313	TYR	0	-0.016	-0.025	19.350	0.005	0.005	0.000	0.000	0.000	0.000
299	A	314	TRP	0	-0.021	-0.052	20.063	0.004	0.004	0.000	0.000	0.000	0.000
300	A	315	ALA	0	0.009	0.002	15.319	0.006	0.006	0.000	0.000	0.000	0.000
301	A	316	TRP	0	-0.032	-0.036	16.907	0.009	0.009	0.000	0.000	0.000	0.000
302	A	317	LYS	1	0.855	0.934	18.983	0.200	0.200	0.000	0.000	0.000	0.000
303	A	318	ALA	0	-0.053	-0.020	16.788	0.029	0.029	0.000	0.000	0.000	0.000
304	A	319	GLY	0	-0.059	-0.029	16.917	0.025	0.025	0.000	0.000	0.000	0.000
305	A	320	ILE	0	-0.050	-0.021	11.544	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	321	THR	0	0.028	0.013	11.101	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	322	PRO	0	0.090	0.017	10.781	-0.157	-0.157	0.000	0.000	0.000	0.000
308	A	323	VAL	0	0.003	0.006	6.982	-0.304	-0.304	0.000	0.000	0.000	0.000
309	A	324	THR	0	0.001	0.016	6.240	-0.534	-0.534	0.000	0.000	0.000	0.000
310	A	325	PHE	0	0.013	0.015	8.128	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	326	PRO	0	0.051	0.020	4.050	0.260	0.385	-0.001	-0.028	-0.095	0.000
312	A	327	THR	0	-0.027	-0.022	4.939	0.326	0.326	0.000	0.000	0.000	0.000
313	A	328	LEU	0	-0.039	-0.008	6.559	0.361	0.361	0.000	0.000	0.000	0.000
314	A	329	SER	0	0.024	0.007	8.303	0.103	0.103	0.000	0.000	0.000	0.000
315	A	330	GLN	0	0.025	0.012	6.352	-0.120	-0.120	0.000	0.000	0.000	0.000
316	A	331	PHE	0	-0.042	-0.023	8.470	0.247	0.247	0.000	0.000	0.000	0.000
317	A	332	LEU	0	-0.020	-0.035	11.116	0.104	0.104	0.000	0.000	0.000	0.000
318	A	333	PHE	0	0.044	0.039	11.075	0.043	0.043	0.000	0.000	0.000	0.000
319	A	334	GLU	-1	-0.791	-0.888	11.039	-0.208	-0.208	0.000	0.000	0.000	0.000
320	A	335	MET	0	-0.129	-0.060	13.767	0.072	0.072	0.000	0.000	0.000	0.000
321	A	336	GLY	0	0.056	0.037	16.355	0.039	0.039	0.000	0.000	0.000	0.000
322	A	337	GLN	0	-0.030	-0.018	13.710	0.014	0.014	0.000	0.000	0.000	0.000
323	A	338	GLY	0	0.018	0.004	18.329	0.034	0.034	0.000	0.000	0.000	0.000
324	A	339	PRO	0	0.026	0.027	21.311	-0.016	-0.016	0.000	0.000	0.000	0.000
325	A	340	ARG	1	0.748	0.864	15.141	0.195	0.195	0.000	0.000	0.000	0.000
326	A	341	GLY	0	0.102	0.055	19.759	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	342	GLY	0	0.050	0.009	21.912	0.020	0.020	0.000	0.000	0.000	0.000
328	A	343	LYS	1	1.014	0.986	23.291	0.036	0.036	0.000	0.000	0.000	0.000
329	A	344	LYS	1	0.970	1.002	19.322	0.061	0.061	0.000	0.000	0.000	0.000
330	A	345	MET	0	0.010	0.030	18.050	0.002	0.002	0.000	0.000	0.000	0.000
331	A	346	ILE	0	0.054	0.025	18.762	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.961	0.995	20.505	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	348	ALA	0	0.034	0.018	15.758	0.023	0.023	0.000	0.000	0.000	0.000
334	A	349	LEU	0	-0.023	-0.009	15.032	0.018	0.018	0.000	0.000	0.000	0.000
335	A	350	THR	0	-0.052	-0.049	17.022	0.006	0.006	0.000	0.000	0.000	0.000
336	A	351	ASN	0	-0.057	-0.038	17.536	0.009	0.009	0.000	0.000	0.000	0.000
337	A	352	THR	0	-0.030	0.008	11.588	0.079	0.079	0.000	0.000	0.000	0.000
338	A	353	PRO	0	0.027	0.011	11.155	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	354	LEU	0	-0.026	0.001	7.834	-0.010	-0.010	0.000	0.000	0.000	0.000
340	A	355	LYS	1	1.000	0.972	12.029	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	356	TRP	0	0.007	0.002	9.643	0.085	0.085	0.000	0.000	0.000	0.000
342	A	357	GLY	0	0.048	0.031	14.480	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	358	LYS	1	0.976	0.975	15.754	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	359	LYS	1	0.940	0.987	17.718	0.177	0.177	0.000	0.000	0.000	0.000
345	A	360	ILE	0	0.029	0.014	16.266	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	361	ILE	0	-0.015	-0.001	19.296	0.010	0.010	0.000	0.000	0.000	0.000
347	A	362	SER	0	-0.073	-0.028	21.748	0.010	0.010	0.000	0.000	0.000	0.000
348	A	363	LEU	0	-0.029	-0.016	20.870	0.004	0.004	0.000	0.000	0.000	0.000
349	A	364	PHE	0	-0.033	-0.020	20.509	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	365	ALA	0	0.014	0.005	25.785	0.011	0.011	0.000	0.000	0.000	0.000
351	A	366	GLU	-1	-0.875	-0.919	29.451	-0.074	-0.074	0.000	0.000	0.000	0.000
352	A	367	ASP	-1	-0.877	-0.938	31.405	-0.096	-0.096	0.000	0.000	0.000	0.000
353	A	368	ASP	-1	-0.911	-0.947	33.483	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	369	PHE	0	-0.075	-0.040	34.834	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	370	ASN	0	0.014	0.014	36.848	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.000	-0.012	40.126	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	372	ASN	0	0.032	0.019	39.070	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	373	LYS	1	0.889	0.924	33.445	0.084	0.084	0.000	0.000	0.000	0.000
359	A	374	LEU	0	-0.011	0.011	34.691	-0.010	-0.010	0.000	0.000	0.000	0.000
360	A	375	TYR	0	-0.087	-0.054	35.877	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	376	MET	0	0.018	0.027	31.061	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	377	HIS	0	0.056	0.026	31.178	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.011	0.001	29.928	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	379	GLY	0	0.025	0.011	27.308	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	380	VAL	0	-0.021	0.005	26.925	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	381	LEU	0	-0.013	0.012	20.614	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	382	THR	0	0.085	0.027	24.980	0.013	0.013	0.000	0.000	0.000	0.000
368	A	383	ALA	0	0.049	0.012	23.211	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	384	GLY	0	0.045	0.022	23.212	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	385	ARG	1	0.818	0.890	24.720	0.153	0.153	0.000	0.000	0.000	0.000
371	A	386	MET	0	0.021	0.013	16.999	-0.025	-0.025	0.000	0.000	0.000	0.000
372	A	387	SER	0	0.003	0.004	19.748	-0.036	-0.036	0.000	0.000	0.000	0.000
373	A	388	GLU	-1	-0.797	-0.848	21.396	-0.272	-0.272	0.000	0.000	0.000	0.000
374	A	389	MET	0	0.004	-0.007	16.318	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	390	GLY	0	0.035	0.026	16.673	-0.068	-0.068	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.038	0.017	17.326	-0.044	-0.044	0.000	0.000	0.000	0.000
377	A	392	CYS	0	-0.136	-0.043	18.313	0.006	0.006	0.000	0.000	0.000	0.000
378	A	393	PHE	0	0.002	-0.041	13.106	-0.041	-0.041	0.000	0.000	0.000	0.000
379	A	394	GLY	0	0.015	0.018	12.726	-0.144	-0.144	0.000	0.000	0.000	0.000
380	A	395	VAL	0	-0.010	0.002	14.169	0.055	0.055	0.000	0.000	0.000	0.000
381	A	396	VAL	0	0.028	0.003	10.974	0.016	0.016	0.000	0.000	0.000	0.000
382	A	397	PRO	0	0.024	0.037	7.871	-0.071	-0.071	0.000	0.000	0.000	0.000
383	A	398	VAL	0	0.008	-0.013	6.681	-0.269	-0.269	0.000	0.000	0.000	0.000
384	A	399	SER	0	-0.025	-0.006	2.527	-1.377	-0.767	0.531	-0.332	-0.810	0.000
385	A	400	ASN	0	-0.048	-0.040	3.843	-2.079	-1.488	0.004	-0.135	-0.460	-0.001
386	A	401	PRO	0	0.043	0.032	6.429	0.452	0.452	0.000	0.000	0.000	0.000
387	A	402	GLU	-1	-0.805	-0.884	9.520	-0.668	-0.668	0.000	0.000	0.000	0.000
388	A	403	ASP	-1	-0.812	-0.897	8.687	-0.833	-0.833	0.000	0.000	0.000	0.000
389	A	404	ALA	0	-0.033	-0.026	11.666	0.109	0.109	0.000	0.000	0.000	0.000
390	A	405	VAL	0	-0.044	-0.013	13.993	0.070	0.070	0.000	0.000	0.000	0.000
391	A	406	LEU	0	-0.027	-0.007	13.149	0.061	0.061	0.000	0.000	0.000	0.000
392	A	407	GLY	0	-0.004	0.011	16.413	0.055	0.055	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.065	-0.052	15.682	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	409	GLY	0	-0.027	-0.003	17.830	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	410	HIS	0	-0.032	-0.004	16.875	0.040	0.040	0.000	0.000	0.000	0.000
396	A	411	SER	0	0.102	0.028	22.127	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	412	LYS	1	0.780	0.860	24.458	0.243	0.243	0.000	0.000	0.000	0.000
398	A	413	SER	0	0.024	0.006	21.731	-0.008	-0.008	0.000	0.000	0.000	0.000
399	A	414	LEU	0	0.065	0.037	24.659	0.001	0.001	0.000	0.000	0.000	0.000
400	A	415	LEU	0	-0.064	-0.038	28.100	0.009	0.009	0.000	0.000	0.000	0.000
401	A	416	ASN	0	-0.060	-0.036	24.950	0.013	0.013	0.000	0.000	0.000	0.000
402	A	417	TYR	0	-0.001	-0.005	27.914	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	418	LYS	1	0.865	0.941	30.423	0.183	0.183	0.000	0.000	0.000	0.000
404	A	419	ILE	0	-0.021	-0.018	33.248	0.006	0.006	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.865	-0.946	36.019	-0.148	-0.148	0.000	0.000	0.000	0.000
406	A	421	THR	0	0.041	0.005	38.379	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.059	-0.024	37.940	0.008	0.008	0.000	0.000	0.000	0.000
408	A	423	ALA	0	0.032	0.031	35.600	0.002	0.002	0.000	0.000	0.000	0.000
409	A	424	GLY	0	-0.011	0.000	37.659	0.001	0.001	0.000	0.000	0.000	0.000
410	A	425	ASN	0	-0.050	-0.047	37.392	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	426	PRO	0	0.059	0.030	33.197	0.003	0.003	0.000	0.000	0.000	0.000
412	A	427	CYS	0	-0.029	0.000	32.039	0.001	0.001	0.000	0.000	0.000	0.000
413	A	428	ALA	0	0.002	-0.006	34.026	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	LYS	1	0.903	0.973	36.325	0.116	0.116	0.000	0.000	0.000	0.000
415	A	430	GLU	-1	-0.794	-0.905	31.133	-0.141	-0.141	0.000	0.000	0.000	0.000
416	A	431	ILE	0	-0.062	-0.033	33.907	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	VAL	0	0.015	0.010	35.326	0.004	0.004	0.000	0.000	0.000	0.000
418	A	433	GLN	0	-0.032	-0.002	34.488	0.011	0.011	0.000	0.000	0.000	0.000
419	A	434	LEU	0	-0.010	-0.012	30.692	0.003	0.003	0.000	0.000	0.000	0.000
420	A	435	PHE	0	0.005	-0.008	34.863	0.004	0.004	0.000	0.000	0.000	0.000
421	A	436	ARG	1	0.831	0.902	38.095	0.090	0.090	0.000	0.000	0.000	0.000
422	A	437	ILE	0	-0.014	-0.010	33.867	0.004	0.004	0.000	0.000	0.000	0.000
423	A	438	GLN	0	-0.001	0.007	35.204	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.832	0.907	37.617	0.080	0.080	0.000	0.000	0.000	0.000
425	A	440	ALA	0	-0.016	0.004	39.941	0.004	0.004	0.000	0.000	0.000	0.000
426	A	441	GLY	0	-0.004	-0.005	38.740	0.004	0.004	0.000	0.000	0.000	0.000
427	A	442	PHE	0	-0.054	-0.045	35.159	0.002	0.002	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.809	-0.892	40.875	-0.059	-0.059	0.000	0.000	0.000	0.000
429	A	444	LEU	0	0.008	-0.014	39.310	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	445	ASP	-1	-0.816	-0.863	41.945	-0.067	-0.067	0.000	0.000	0.000	0.000
431	A	446	SER	0	-0.062	-0.020	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	447	MET	0	-0.049	-0.015	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	448	ASP	-1	-0.831	-0.925	37.916	-0.084	-0.084	0.000	0.000	0.000	0.000
434	A	449	ILE	0	-0.100	-0.069	33.527	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	450	VAL	0	0.076	0.063	36.395	0.000	0.000	0.000	0.000	0.000	0.000
436	A	451	ALA	0	-0.014	-0.016	31.575	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	452	SER	0	0.023	-0.010	33.514	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	453	GLU	-1	-0.810	-0.927	35.157	-0.097	-0.097	0.000	0.000	0.000	0.000
439	A	454	HIS	0	0.006	-0.007	31.754	-0.008	-0.008	0.000	0.000	0.000	0.000
440	A	455	LEU	0	-0.032	-0.016	29.426	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	456	LEU	0	0.054	0.028	33.504	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	457	HIS	0	0.015	0.003	36.361	0.004	0.004	0.000	0.000	0.000	0.000
443	A	458	GLN	0	-0.014	-0.018	30.481	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	459	SER	0	0.029	0.018	34.962	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	460	LEU	0	0.016	0.026	35.923	0.000	0.000	0.000	0.000	0.000	0.000
446	A	461	VAL	0	-0.036	-0.011	36.761	0.003	0.003	0.000	0.000	0.000	0.000
447	A	462	GLY	0	-0.004	-0.012	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	463	LYS	1	0.843	0.939	28.729	0.209	0.209	0.000	0.000	0.000	0.000
449	A	464	ARG	1	0.845	0.925	31.671	0.169	0.169	0.000	0.000	0.000	0.000
450	A	465	CYS	0	0.040	0.036	25.677	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	466	HIS	0	-0.001	0.003	21.382	0.041	0.041	0.000	0.000	0.000	0.000
452	A	467	PHE	0	0.021	-0.007	19.373	0.003	0.003	0.000	0.000	0.000	0.000
453	A	468	GLN	0	0.020	0.016	25.414	0.008	0.008	0.000	0.000	0.000	0.000
454	A	469	ASN	0	-0.051	-0.022	29.127	0.015	0.015	0.000	0.000	0.000	0.000
455	A	470	ALA	0	0.048	0.007	30.893	0.006	0.006	0.000	0.000	0.000	0.000
456	A	471	TYR	0	-0.001	0.008	34.044	0.012	0.012	0.000	0.000	0.000	0.000
457	A	472	LYS	1	0.876	0.935	35.792	0.159	0.159	0.000	0.000	0.000	0.000
458	A	473	VAL	0	0.013	0.032	37.151	0.004	0.004	0.000	0.000	0.000	0.000
459	A	474	LYS	1	0.924	0.967	39.661	0.104	0.104	0.000	0.000	0.000	0.000
460	A	475	GLY	0	0.051	0.022	43.281	0.000	0.000	0.000	0.000	0.000	0.000
461	A	476	ASN	0	-0.013	0.001	44.385	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	477	ALA	0	0.037	0.028	40.979	0.001	0.001	0.000	0.000	0.000	0.000
463	A	478	THR	0	0.003	-0.020	42.939	0.002	0.002	0.000	0.000	0.000	0.000
464	A	479	ASN	0	-0.068	-0.036	44.937	0.006	0.006	0.000	0.000	0.000	0.000
465	A	480	VAL	0	-0.008	0.006	44.012	0.000	0.000	0.000	0.000	0.000	0.000
466	A	481	GLU	-1	-0.849	-0.922	47.356	-0.073	-0.073	0.000	0.000	0.000	0.000
467	A	482	ILE	0	-0.030	-0.019	44.255	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	483	VAL	0	0.019	0.004	47.301	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)