FMO DATABASE

FMODB ID: 1NZJZ

Calculation Name: 3N0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AR86

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	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	539
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11886987.204346
FMO2-HF: Nuclear repulsion	11670526.688586
FMO2-HF: Total energy	-216460.51576
FMO2-MP2: Total energy	-217099.290904

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:57:SER)

Summations of interaction energy for fragment #1(A:57:SER)

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.
-4.995	-2.58	-0.01	-1.201	-1.203	0.004

Interaction energy analysis for fragmet #1(A:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.008

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	59	ASP	-1	-0.883	-0.949	3.826	-3.637	-1.222	-0.010	-1.201	-1.203	0.004
4	A	60	TYR	0	-0.077	-0.048	6.010	0.299	0.299	0.000	0.000	0.000	0.000
5	A	61	GLU	-1	-0.929	-0.947	8.618	-0.618	-0.618	0.000	0.000	0.000	0.000
6	A	62	PRO	0	-0.021	-0.001	10.360	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	63	ASN	0	-0.017	-0.015	13.584	-0.153	-0.153	0.000	0.000	0.000	0.000
8	A	64	SER	0	-0.031	-0.024	15.362	0.071	0.071	0.000	0.000	0.000	0.000
9	A	65	TRP	0	0.017	-0.013	15.602	0.082	0.082	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.765	-0.867	16.438	-0.601	-0.601	0.000	0.000	0.000	0.000
11	A	67	TYR	0	-0.053	-0.081	19.707	0.037	0.037	0.000	0.000	0.000	0.000
12	A	68	ASP	-1	-0.820	-0.912	20.290	-0.259	-0.259	0.000	0.000	0.000	0.000
13	A	69	PHE	0	-0.034	0.003	20.549	0.022	0.022	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.022	-0.009	22.496	0.031	0.031	0.000	0.000	0.000	0.000
15	A	71	LEU	0	-0.050	-0.023	24.806	0.021	0.021	0.000	0.000	0.000	0.000
16	A	72	SER	0	-0.008	0.001	25.102	0.011	0.011	0.000	0.000	0.000	0.000
17	A	73	SER	0	-0.067	-0.049	27.345	0.009	0.009	0.000	0.000	0.000	0.000
18	A	74	ASP	-1	-0.780	-0.880	30.764	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	75	THR	0	-0.040	-0.033	31.956	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	76	ASP	-1	-0.936	-0.946	34.186	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	77	GLU	-1	-0.914	-0.961	35.028	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	78	SER	0	-0.134	-0.077	35.955	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	79	ILE	0	-0.069	-0.052	30.853	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.766	-0.861	29.047	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	81	VAL	0	-0.008	-0.006	30.730	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	82	TYR	0	-0.034	-0.028	31.242	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	83	LYS	1	0.828	0.915	25.337	0.180	0.180	0.000	0.000	0.000	0.000
28	A	84	ASP	-1	-0.805	-0.901	26.893	-0.203	-0.203	0.000	0.000	0.000	0.000
29	A	85	LYS	1	0.751	0.862	27.748	0.143	0.143	0.000	0.000	0.000	0.000
30	A	86	ALA	0	0.031	0.016	26.608	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.845	0.916	22.368	0.227	0.227	0.000	0.000	0.000	0.000
32	A	88	LYS	1	0.923	0.966	23.817	0.139	0.139	0.000	0.000	0.000	0.000
33	A	89	LEU	0	-0.053	-0.024	25.738	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.801	-0.899	20.465	-0.439	-0.439	0.000	0.000	0.000	0.000
35	A	91	ALA	0	-0.021	-0.014	21.089	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	92	GLU	-1	-0.884	-0.928	21.847	-0.194	-0.194	0.000	0.000	0.000	0.000
37	A	93	VAL	0	0.033	0.012	22.509	0.004	0.004	0.000	0.000	0.000	0.000
38	A	94	ARG	1	0.970	0.998	14.325	0.569	0.569	0.000	0.000	0.000	0.000
39	A	95	ARG	1	0.688	0.828	19.299	0.184	0.184	0.000	0.000	0.000	0.000
40	A	96	GLU	-1	-0.836	-0.916	21.057	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	97	ILE	0	-0.027	-0.005	18.775	0.009	0.009	0.000	0.000	0.000	0.000
42	A	98	ASN	0	-0.082	-0.071	15.457	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	99	ASN	0	-0.010	0.007	18.678	0.024	0.024	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.855	-0.930	17.413	-0.313	-0.313	0.000	0.000	0.000	0.000
45	A	101	LYS	1	0.861	0.934	20.903	0.154	0.154	0.000	0.000	0.000	0.000
46	A	102	ALA	0	0.009	0.022	24.327	0.014	0.014	0.000	0.000	0.000	0.000
47	A	103	GLU	-1	-0.875	-0.936	25.959	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	104	PHE	0	0.066	0.014	22.144	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	105	LEU	0	-0.005	0.003	26.730	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	106	THR	0	0.040	0.012	28.881	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	107	LEU	0	0.003	0.010	21.408	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	108	LEU	0	-0.001	-0.005	24.144	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	109	GLU	-1	-0.775	-0.865	26.213	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	110	LEU	0	-0.034	0.006	24.461	0.000	0.000	0.000	0.000	0.000	0.000
55	A	111	ILE	0	0.014	-0.002	21.140	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	112	ASP	-1	-0.825	-0.896	24.481	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	113	ASN	0	-0.026	-0.019	27.454	0.008	0.008	0.000	0.000	0.000	0.000
58	A	114	VAL	0	0.018	0.012	22.698	0.000	0.000	0.000	0.000	0.000	0.000
59	A	115	GLN	0	-0.021	-0.015	22.500	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	116	ARG	1	0.823	0.922	25.716	0.174	0.174	0.000	0.000	0.000	0.000
61	A	117	LEU	0	-0.011	-0.019	28.721	0.009	0.009	0.000	0.000	0.000	0.000
62	A	118	GLY	0	-0.005	-0.001	27.341	0.004	0.004	0.000	0.000	0.000	0.000
63	A	119	LEU	0	-0.003	-0.010	23.934	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	120	GLY	0	0.008	-0.003	21.734	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	121	TYR	0	-0.100	-0.080	19.718	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	122	ARG	1	0.806	0.915	18.460	0.353	0.353	0.000	0.000	0.000	0.000
67	A	123	PHE	0	-0.009	-0.005	17.271	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	124	GLU	-1	-0.831	-0.927	14.664	-0.732	-0.732	0.000	0.000	0.000	0.000
69	A	125	SER	0	0.031	0.007	11.022	0.036	0.036	0.000	0.000	0.000	0.000
70	A	126	ASP	-1	-0.791	-0.891	13.106	-0.746	-0.746	0.000	0.000	0.000	0.000
71	A	127	ILE	0	0.013	-0.002	15.250	0.056	0.056	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.927	0.980	11.634	0.795	0.795	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.870	0.930	10.854	1.022	1.022	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.009	-0.002	14.258	0.072	0.072	0.000	0.000	0.000	0.000
75	A	131	LEU	0	-0.024	-0.024	17.876	0.053	0.053	0.000	0.000	0.000	0.000
76	A	132	ASP	-1	-0.894	-0.943	14.554	-0.360	-0.360	0.000	0.000	0.000	0.000
77	A	133	ARG	1	0.836	0.921	16.601	0.379	0.379	0.000	0.000	0.000	0.000
78	A	134	PHE	0	-0.033	0.005	18.024	0.048	0.048	0.000	0.000	0.000	0.000
79	A	135	VAL	0	0.016	0.007	19.665	0.031	0.031	0.000	0.000	0.000	0.000
80	A	136	SER	0	0.014	0.016	17.373	0.036	0.036	0.000	0.000	0.000	0.000
81	A	137	SER	0	-0.100	-0.066	19.965	0.032	0.032	0.000	0.000	0.000	0.000
82	A	138	GLY	0	0.022	0.003	22.414	0.017	0.017	0.000	0.000	0.000	0.000
83	A	139	GLY	0	-0.016	-0.008	24.387	0.009	0.009	0.000	0.000	0.000	0.000
84	A	140	PHE	0	0.012	-0.002	24.981	0.004	0.004	0.000	0.000	0.000	0.000
85	A	141	ASP	-1	-0.816	-0.901	26.816	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	142	GLY	0	0.021	0.008	28.931	0.008	0.008	0.000	0.000	0.000	0.000
87	A	143	VAL	0	0.016	-0.002	29.161	0.005	0.005	0.000	0.000	0.000	0.000
88	A	144	THR	0	-0.057	-0.016	30.118	0.006	0.006	0.000	0.000	0.000	0.000
89	A	145	LYS	1	0.781	0.887	32.270	0.074	0.074	0.000	0.000	0.000	0.000
90	A	146	THR	0	-0.066	-0.018	33.677	0.002	0.002	0.000	0.000	0.000	0.000
91	A	147	SER	0	0.016	0.009	34.926	0.002	0.002	0.000	0.000	0.000	0.000
92	A	148	LEU	0	0.078	0.046	34.941	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	149	HIS	0	0.030	0.026	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	150	ALA	0	-0.005	0.003	31.287	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	151	THR	0	0.018	0.027	30.290	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	152	ALA	0	0.019	0.014	30.301	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	153	LEU	0	-0.011	0.010	28.435	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	154	SER	0	-0.023	-0.043	26.255	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	155	PHE	0	0.022	0.004	25.651	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	156	ARG	1	0.855	0.909	26.441	0.189	0.189	0.000	0.000	0.000	0.000
101	A	157	LEU	0	-0.022	-0.016	23.375	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	158	LEU	0	0.017	-0.002	20.923	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	159	ARG	1	0.774	0.849	21.635	0.137	0.137	0.000	0.000	0.000	0.000
104	A	160	GLN	0	-0.031	-0.006	22.817	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	161	HIS	1	0.740	0.861	17.586	0.431	0.431	0.000	0.000	0.000	0.000
106	A	162	GLY	0	-0.032	-0.013	17.809	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	163	PHE	0	-0.045	-0.005	15.991	0.014	0.014	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.945	-0.967	20.192	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	165	VAL	0	-0.023	-0.005	22.870	0.010	0.010	0.000	0.000	0.000	0.000
110	A	166	SER	0	0.055	0.019	26.159	0.003	0.003	0.000	0.000	0.000	0.000
111	A	167	GLN	0	0.066	0.036	29.732	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	168	GLU	-1	-0.864	-0.960	32.878	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	169	ALA	0	-0.063	-0.002	30.812	0.005	0.005	0.000	0.000	0.000	0.000
114	A	170	PHE	0	0.023	-0.010	32.230	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	171	SER	0	-0.046	-0.030	36.136	0.005	0.005	0.000	0.000	0.000	0.000
116	A	172	GLY	0	-0.010	0.003	37.615	0.005	0.005	0.000	0.000	0.000	0.000
117	A	173	PHE	0	-0.024	-0.012	35.684	0.001	0.001	0.000	0.000	0.000	0.000
118	A	174	LYS	1	0.819	0.900	40.913	0.066	0.066	0.000	0.000	0.000	0.000
119	A	175	ASP	-1	-0.771	-0.872	43.716	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	176	GLN	0	-0.021	-0.025	46.804	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	177	ASN	0	-0.094	-0.048	49.126	0.003	0.003	0.000	0.000	0.000	0.000
122	A	178	GLY	0	-0.003	0.008	45.453	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	179	ASN	0	-0.058	-0.042	45.452	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	180	PHE	0	0.016	0.008	39.395	0.001	0.001	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.015	0.010	44.498	0.002	0.002	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.806	-0.919	46.188	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	183	ASN	0	-0.093	-0.057	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	184	LEU	0	0.015	0.005	41.667	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	185	LYS	1	0.804	0.918	44.215	0.061	0.061	0.000	0.000	0.000	0.000
130	A	186	GLU	-1	-0.926	-0.948	46.318	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	187	ASP	-1	-0.887	-0.947	40.251	-0.097	-0.097	0.000	0.000	0.000	0.000
132	A	188	THR	0	0.051	-0.001	42.003	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.828	0.907	34.537	0.130	0.130	0.000	0.000	0.000	0.000
134	A	190	ALA	0	0.033	0.014	37.361	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	191	ILE	0	-0.013	0.007	37.872	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	192	LEU	0	0.000	-0.003	37.670	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	193	SER	0	-0.044	-0.047	33.734	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	194	LEU	0	0.007	-0.006	34.253	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	195	TYR	0	-0.011	-0.014	35.755	0.000	0.000	0.000	0.000	0.000	0.000
140	A	196	GLU	-1	-0.805	-0.900	32.797	-0.156	-0.156	0.000	0.000	0.000	0.000
141	A	197	ALA	0	-0.058	-0.027	31.303	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.028	-0.022	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	199	PHE	0	0.005	-0.010	33.540	0.003	0.003	0.000	0.000	0.000	0.000
144	A	200	LEU	0	-0.066	-0.017	26.753	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.014	0.009	29.865	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	202	LEU	0	0.003	0.001	27.902	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	203	GLU	-1	-0.866	-0.939	32.109	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	204	GLY	0	-0.022	-0.011	34.436	0.001	0.001	0.000	0.000	0.000	0.000
149	A	205	GLU	-1	-0.748	-0.846	31.316	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	206	ASN	0	0.027	-0.010	35.811	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	207	ILE	0	-0.012	0.017	36.995	0.000	0.000	0.000	0.000	0.000	0.000
152	A	208	LEU	0	-0.001	0.002	32.318	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	209	ASP	-1	-0.822	-0.896	36.826	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	210	GLU	-1	-0.836	-0.901	39.585	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	211	ALA	0	-0.015	-0.011	38.098	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	ARG	1	0.866	0.946	36.312	0.113	0.113	0.000	0.000	0.000	0.000
157	A	213	VAL	0	-0.012	-0.005	40.353	0.001	0.001	0.000	0.000	0.000	0.000
158	A	214	PHE	0	-0.011	-0.012	42.392	0.001	0.001	0.000	0.000	0.000	0.000
159	A	215	ALA	0	0.009	0.008	40.702	0.001	0.001	0.000	0.000	0.000	0.000
160	A	216	ILE	0	-0.001	-0.011	42.053	0.001	0.001	0.000	0.000	0.000	0.000
161	A	217	SER	0	-0.056	-0.023	44.621	0.003	0.003	0.000	0.000	0.000	0.000
162	A	218	HIS	0	0.065	0.028	44.451	0.004	0.004	0.000	0.000	0.000	0.000
163	A	219	LEU	0	-0.041	-0.030	41.205	0.000	0.000	0.000	0.000	0.000	0.000
164	A	220	LYS	1	0.947	0.983	45.855	0.085	0.085	0.000	0.000	0.000	0.000
165	A	221	GLU	-1	-0.910	-0.923	48.728	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	222	LEU	0	-0.005	-0.004	46.075	0.003	0.003	0.000	0.000	0.000	0.000
167	A	223	SER	0	0.015	-0.007	50.047	0.001	0.001	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.877	-0.949	49.637	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.986	-0.987	50.689	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	226	LYS	1	0.838	0.907	51.135	0.067	0.067	0.000	0.000	0.000	0.000
171	A	227	ILE	0	-0.026	-0.006	45.375	0.000	0.000	0.000	0.000	0.000	0.000
172	A	228	GLY	0	0.023	0.022	47.101	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	229	LYS	1	0.933	0.958	47.221	0.080	0.080	0.000	0.000	0.000	0.000
174	A	230	GLU	-1	-0.813	-0.883	40.741	-0.118	-0.118	0.000	0.000	0.000	0.000
175	A	231	LEU	0	0.052	0.010	40.962	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	232	ALA	0	0.035	0.020	43.335	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	233	GLU	-1	-0.932	-0.970	43.271	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	234	GLN	0	0.001	0.009	37.224	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	235	VAL	0	0.018	0.001	40.338	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	236	ASN	0	-0.020	-0.017	42.504	0.000	0.000	0.000	0.000	0.000	0.000
181	A	237	HIS	1	0.828	0.922	36.034	0.143	0.143	0.000	0.000	0.000	0.000
182	A	238	ALA	0	0.070	0.032	38.195	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	239	LEU	0	-0.063	-0.027	39.192	0.000	0.000	0.000	0.000	0.000	0.000
184	A	240	GLU	-1	-0.871	-0.908	40.688	-0.128	-0.128	0.000	0.000	0.000	0.000
185	A	241	LEU	0	0.006	-0.018	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	242	PRO	0	-0.005	0.025	34.963	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	243	LEU	0	0.013	-0.019	30.327	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.090	-0.046	27.393	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	245	ARG	1	0.814	0.897	30.860	0.126	0.126	0.000	0.000	0.000	0.000
190	A	246	ARG	1	0.813	0.926	33.390	0.151	0.151	0.000	0.000	0.000	0.000
191	A	247	THR	0	0.037	0.014	31.271	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	248	GLN	0	0.030	0.020	25.643	0.022	0.022	0.000	0.000	0.000	0.000
193	A	249	ARG	1	0.904	0.959	28.193	0.252	0.252	0.000	0.000	0.000	0.000
194	A	250	LEU	0	0.040	0.006	31.562	0.008	0.008	0.000	0.000	0.000	0.000
195	A	251	GLU	-1	-0.769	-0.865	31.660	-0.161	-0.161	0.000	0.000	0.000	0.000
196	A	252	ALA	0	0.015	0.019	30.326	0.005	0.005	0.000	0.000	0.000	0.000
197	A	253	VAL	0	-0.001	0.003	32.315	0.006	0.006	0.000	0.000	0.000	0.000
198	A	254	TRP	0	-0.014	-0.005	35.684	0.005	0.005	0.000	0.000	0.000	0.000
199	A	255	SER	0	0.027	0.004	33.138	0.008	0.008	0.000	0.000	0.000	0.000
200	A	256	ILE	0	-0.033	-0.011	31.646	0.005	0.005	0.000	0.000	0.000	0.000
201	A	257	GLU	-1	-0.874	-0.933	35.231	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	258	ALA	0	-0.019	0.008	37.481	0.008	0.008	0.000	0.000	0.000	0.000
203	A	259	TYR	0	0.003	-0.013	32.623	0.003	0.003	0.000	0.000	0.000	0.000
204	A	260	ARG	1	0.748	0.850	36.756	0.132	0.132	0.000	0.000	0.000	0.000
205	A	261	LYS	1	0.844	0.909	38.610	0.119	0.119	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.804	0.904	36.946	0.131	0.131	0.000	0.000	0.000	0.000
207	A	263	GLU	-1	-0.941	-0.973	39.994	-0.094	-0.094	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.967	-0.987	38.392	-0.116	-0.116	0.000	0.000	0.000	0.000
209	A	265	ALA	0	0.003	0.022	35.542	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	266	ASN	0	-0.016	-0.016	29.241	0.006	0.006	0.000	0.000	0.000	0.000
211	A	267	GLN	0	0.040	-0.007	32.757	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	268	VAL	0	-0.008	0.014	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	269	LEU	0	0.004	-0.006	26.618	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	270	LEU	0	0.001	0.002	29.426	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	271	GLU	-1	-0.793	-0.896	32.236	-0.155	-0.155	0.000	0.000	0.000	0.000
216	A	272	LEU	0	0.012	0.005	24.656	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	273	ALA	0	0.019	0.014	28.942	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	274	ILE	0	-0.003	0.000	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	275	LEU	0	-0.045	-0.011	28.731	0.002	0.002	0.000	0.000	0.000	0.000
220	A	276	ASP	-1	-0.718	-0.828	25.380	-0.325	-0.325	0.000	0.000	0.000	0.000
221	A	277	TYR	0	-0.042	-0.040	28.548	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	278	ASN	0	0.029	0.003	30.984	0.002	0.002	0.000	0.000	0.000	0.000
223	A	279	MET	0	-0.022	0.027	24.933	0.005	0.005	0.000	0.000	0.000	0.000
224	A	280	ILE	0	-0.008	0.002	25.700	0.003	0.003	0.000	0.000	0.000	0.000
225	A	281	GLN	0	-0.006	-0.008	29.230	0.006	0.006	0.000	0.000	0.000	0.000
226	A	282	SER	0	-0.058	-0.040	31.186	0.009	0.009	0.000	0.000	0.000	0.000
227	A	283	VAL	0	-0.008	-0.010	27.489	0.010	0.010	0.000	0.000	0.000	0.000
228	A	284	TYR	0	0.018	-0.002	28.566	0.013	0.013	0.000	0.000	0.000	0.000
229	A	285	GLN	0	-0.045	-0.014	32.863	0.011	0.011	0.000	0.000	0.000	0.000
230	A	286	ARG	1	0.884	0.950	29.459	0.214	0.214	0.000	0.000	0.000	0.000
231	A	287	ASP	-1	-0.717	-0.841	30.527	-0.217	-0.217	0.000	0.000	0.000	0.000
232	A	288	LEU	0	0.020	0.006	33.517	0.009	0.009	0.000	0.000	0.000	0.000
233	A	289	ARG	1	0.927	0.982	36.920	0.150	0.150	0.000	0.000	0.000	0.000
234	A	290	GLU	-1	-0.966	-0.989	33.520	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	291	THR	0	0.019	-0.009	35.182	0.009	0.009	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.003	-0.015	37.965	0.009	0.009	0.000	0.000	0.000	0.000
237	A	293	ARG	1	0.825	0.916	38.235	0.128	0.128	0.000	0.000	0.000	0.000
238	A	294	TRP	0	0.019	0.010	39.299	0.003	0.003	0.000	0.000	0.000	0.000
239	A	295	TRP	0	0.054	0.016	41.297	0.004	0.004	0.000	0.000	0.000	0.000
240	A	296	ARG	1	0.951	0.958	43.235	0.103	0.103	0.000	0.000	0.000	0.000
241	A	297	ARG	1	0.860	0.945	42.702	0.098	0.098	0.000	0.000	0.000	0.000
242	A	298	VAL	0	0.026	0.011	43.255	0.005	0.005	0.000	0.000	0.000	0.000
243	A	299	GLY	0	-0.018	0.006	46.312	0.004	0.004	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.038	0.012	46.582	0.004	0.004	0.000	0.000	0.000	0.000
245	A	301	ALA	0	0.052	0.020	48.125	0.003	0.003	0.000	0.000	0.000	0.000
246	A	302	THR	0	-0.097	-0.039	50.061	0.003	0.003	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.906	0.936	52.719	0.067	0.067	0.000	0.000	0.000	0.000
248	A	304	LEU	0	-0.003	0.029	51.130	0.003	0.003	0.000	0.000	0.000	0.000
249	A	305	HIS	0	-0.047	-0.037	54.399	0.000	0.000	0.000	0.000	0.000	0.000
250	A	306	PHE	0	0.034	0.021	53.081	0.000	0.000	0.000	0.000	0.000	0.000
251	A	307	ALA	0	-0.017	0.017	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	308	ARG	1	0.792	0.877	47.691	0.086	0.086	0.000	0.000	0.000	0.000
253	A	309	ASP	-1	-0.874	-0.948	46.058	-0.100	-0.100	0.000	0.000	0.000	0.000
254	A	310	ARG	1	0.940	0.972	44.248	0.093	0.093	0.000	0.000	0.000	0.000
255	A	311	LEU	0	0.017	0.042	40.034	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	312	ILE	0	0.007	-0.011	40.363	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	313	GLU	-1	-0.835	-0.935	40.196	-0.113	-0.113	0.000	0.000	0.000	0.000
258	A	314	SER	0	-0.005	-0.008	38.893	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	315	PHE	0	-0.034	-0.026	32.842	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	316	TYR	0	0.005	-0.006	35.331	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	317	TRP	0	-0.037	-0.030	35.679	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	318	ALA	0	0.021	0.012	32.538	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	319	VAL	0	-0.050	-0.024	31.197	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	320	GLY	0	-0.030	-0.010	30.557	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	321	VAL	0	-0.032	-0.019	28.920	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	322	ALA	0	0.003	-0.005	25.998	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	323	PHE	0	0.032	0.031	23.412	0.007	0.007	0.000	0.000	0.000	0.000
268	A	324	GLU	-1	-0.842	-0.913	21.349	-0.383	-0.383	0.000	0.000	0.000	0.000
269	A	325	PRO	0	0.054	0.026	23.030	0.015	0.015	0.000	0.000	0.000	0.000
270	A	326	GLN	0	0.034	0.013	19.314	0.034	0.034	0.000	0.000	0.000	0.000
271	A	327	TYR	0	-0.031	-0.012	19.864	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	328	SER	0	0.024	-0.028	24.691	0.014	0.014	0.000	0.000	0.000	0.000
273	A	329	ASP	-1	-0.890	-0.924	25.873	-0.235	-0.235	0.000	0.000	0.000	0.000
274	A	330	CYS	0	-0.032	-0.004	26.196	0.025	0.025	0.000	0.000	0.000	0.000
275	A	331	ARG	1	0.771	0.879	26.639	0.279	0.279	0.000	0.000	0.000	0.000
276	A	332	ASN	0	0.045	0.004	30.538	0.025	0.025	0.000	0.000	0.000	0.000
277	A	333	SER	0	-0.036	-0.013	30.768	0.019	0.019	0.000	0.000	0.000	0.000
278	A	334	VAL	0	0.040	0.005	31.147	0.012	0.012	0.000	0.000	0.000	0.000
279	A	335	ALA	0	-0.012	0.005	33.696	0.011	0.011	0.000	0.000	0.000	0.000
280	A	336	LYS	1	0.909	0.965	35.777	0.152	0.152	0.000	0.000	0.000	0.000
281	A	337	MET	0	-0.008	0.003	35.798	0.008	0.008	0.000	0.000	0.000	0.000
282	A	338	PHE	0	0.052	0.027	37.769	0.008	0.008	0.000	0.000	0.000	0.000
283	A	339	SER	0	-0.010	-0.018	39.605	0.008	0.008	0.000	0.000	0.000	0.000
284	A	340	PHE	0	-0.030	-0.023	40.825	0.006	0.006	0.000	0.000	0.000	0.000
285	A	341	VAL	0	-0.029	-0.012	40.385	0.005	0.005	0.000	0.000	0.000	0.000
286	A	342	THR	0	-0.030	-0.005	43.341	0.005	0.005	0.000	0.000	0.000	0.000
287	A	343	ILE	0	-0.010	-0.004	45.717	0.004	0.004	0.000	0.000	0.000	0.000
288	A	344	ILE	0	-0.007	-0.018	44.687	0.004	0.004	0.000	0.000	0.000	0.000
289	A	345	ASP	-1	-0.850	-0.909	46.585	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	346	ASP	-1	-0.767	-0.867	48.458	-0.076	-0.076	0.000	0.000	0.000	0.000
291	A	347	ILE	0	-0.087	-0.048	50.536	0.004	0.004	0.000	0.000	0.000	0.000
292	A	348	TYR	0	-0.036	-0.052	49.821	0.003	0.003	0.000	0.000	0.000	0.000
293	A	349	ASP	-1	-0.928	-0.949	51.876	-0.067	-0.067	0.000	0.000	0.000	0.000
294	A	350	VAL	0	-0.057	-0.034	53.766	0.003	0.003	0.000	0.000	0.000	0.000
295	A	351	TYR	0	-0.101	-0.040	55.818	0.003	0.003	0.000	0.000	0.000	0.000
296	A	352	GLY	0	-0.007	0.003	56.136	0.002	0.002	0.000	0.000	0.000	0.000
297	A	353	THR	0	-0.049	-0.058	57.415	0.001	0.001	0.000	0.000	0.000	0.000
298	A	354	LEU	0	0.028	-0.008	57.138	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	355	ASP	-1	-0.905	-0.947	57.891	-0.045	-0.045	0.000	0.000	0.000	0.000
300	A	356	GLU	-1	-0.797	-0.866	57.285	-0.053	-0.053	0.000	0.000	0.000	0.000
301	A	357	LEU	0	-0.025	-0.001	53.264	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	358	GLU	-1	-0.795	-0.860	53.241	-0.055	-0.055	0.000	0.000	0.000	0.000
303	A	359	LEU	0	-0.008	-0.004	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	360	PHE	0	0.008	-0.010	47.453	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	361	THR	0	0.010	-0.009	48.664	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.806	-0.846	48.898	-0.055	-0.055	0.000	0.000	0.000	0.000
307	A	363	ALA	0	0.029	0.007	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	364	VAL	0	-0.071	-0.045	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	365	GLU	-1	-0.916	-0.942	44.712	-0.068	-0.068	0.000	0.000	0.000	0.000
310	A	366	ARG	1	0.741	0.835	45.502	0.053	0.053	0.000	0.000	0.000	0.000
311	A	367	TRP	0	-0.048	-0.011	40.773	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	368	ASP	-1	-0.815	-0.911	45.279	-0.058	-0.058	0.000	0.000	0.000	0.000
313	A	369	VAL	0	0.008	0.003	46.884	0.001	0.001	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.173	-0.098	48.723	0.002	0.002	0.000	0.000	0.000	0.000
315	A	371	ALA	0	0.044	0.023	51.599	0.003	0.003	0.000	0.000	0.000	0.000
316	A	372	ILE	0	0.037	0.026	50.300	0.000	0.000	0.000	0.000	0.000	0.000
317	A	373	ASN	0	-0.142	-0.076	53.262	0.000	0.000	0.000	0.000	0.000	0.000
318	A	374	ASP	-1	-0.869	-0.931	55.884	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	375	LEU	0	-0.026	-0.001	51.616	0.000	0.000	0.000	0.000	0.000	0.000
320	A	376	PRO	0	0.023	0.013	56.323	0.001	0.001	0.000	0.000	0.000	0.000
321	A	377	ASP	-1	-0.859	-0.937	56.555	-0.052	-0.052	0.000	0.000	0.000	0.000
322	A	378	TYR	0	-0.019	-0.034	54.663	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	379	MET	0	0.025	0.030	52.787	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	380	LYS	1	0.856	0.944	51.752	0.049	0.049	0.000	0.000	0.000	0.000
325	A	381	LEU	0	-0.036	-0.017	50.578	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	382	CYS	0	-0.003	-0.011	47.846	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	383	PHE	0	0.038	0.013	46.976	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	384	LEU	0	0.000	0.007	46.436	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	385	ALA	0	-0.007	0.003	45.482	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	386	LEU	0	0.011	0.018	41.361	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	387	TYR	0	-0.044	-0.022	41.646	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	388	ASN	0	0.013	-0.011	41.344	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	389	THR	0	0.010	0.000	38.037	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	390	ILE	0	-0.017	-0.018	36.660	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	391	ASN	0	0.022	0.008	36.322	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	392	GLU	-1	-0.954	-0.970	36.207	-0.111	-0.111	0.000	0.000	0.000	0.000
337	A	393	ILE	0	0.006	0.001	31.526	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	394	ALA	0	-0.019	0.000	31.768	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	395	TYR	0	0.005	0.002	31.947	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	396	ASP	-1	-0.825	-0.901	29.487	-0.170	-0.170	0.000	0.000	0.000	0.000
341	A	397	ASN	0	-0.009	-0.017	27.226	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	398	LEU	0	-0.044	-0.011	27.481	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	399	LYS	1	0.718	0.844	27.690	0.190	0.190	0.000	0.000	0.000	0.000
344	A	400	ASP	-1	-0.867	-0.928	24.096	-0.226	-0.226	0.000	0.000	0.000	0.000
345	A	401	LYS	1	0.792	0.885	22.541	0.250	0.250	0.000	0.000	0.000	0.000
346	A	402	GLY	0	-0.021	0.014	24.303	0.004	0.004	0.000	0.000	0.000	0.000
347	A	403	GLU	-1	-0.946	-0.977	26.446	-0.129	-0.129	0.000	0.000	0.000	0.000
348	A	404	ASN	0	-0.011	-0.008	28.419	-0.005	-0.005	0.000	0.000	0.000	0.000
349	A	405	ILE	0	0.028	0.005	28.573	0.005	0.005	0.000	0.000	0.000	0.000
350	A	406	LEU	0	0.046	0.031	31.864	0.000	0.000	0.000	0.000	0.000	0.000
351	A	407	PRO	0	-0.005	-0.002	34.572	0.002	0.002	0.000	0.000	0.000	0.000
352	A	408	TYR	0	-0.010	-0.007	31.805	0.002	0.002	0.000	0.000	0.000	0.000
353	A	409	LEU	0	-0.024	-0.002	31.947	0.000	0.000	0.000	0.000	0.000	0.000
354	A	410	THR	0	0.013	-0.009	35.661	0.003	0.003	0.000	0.000	0.000	0.000
355	A	411	LYS	1	0.840	0.915	37.719	0.089	0.089	0.000	0.000	0.000	0.000
356	A	412	ALA	0	0.002	0.011	36.036	0.003	0.003	0.000	0.000	0.000	0.000
357	A	413	TRP	0	0.053	-0.002	38.146	0.004	0.004	0.000	0.000	0.000	0.000
358	A	414	ALA	0	0.039	0.028	41.014	0.004	0.004	0.000	0.000	0.000	0.000
359	A	415	ASP	-1	-0.774	-0.854	40.555	-0.085	-0.085	0.000	0.000	0.000	0.000
360	A	416	LEU	0	-0.045	0.002	41.235	0.002	0.002	0.000	0.000	0.000	0.000
361	A	417	CYS	0	-0.021	-0.011	43.234	0.003	0.003	0.000	0.000	0.000	0.000
362	A	418	ASN	0	-0.019	-0.027	46.089	0.006	0.006	0.000	0.000	0.000	0.000
363	A	419	ALA	0	-0.036	-0.001	45.015	0.003	0.003	0.000	0.000	0.000	0.000
364	A	420	PHE	0	0.060	0.012	45.067	0.002	0.002	0.000	0.000	0.000	0.000
365	A	421	LEU	0	-0.027	-0.009	48.957	0.003	0.003	0.000	0.000	0.000	0.000
366	A	422	GLN	0	-0.049	-0.017	50.136	0.004	0.004	0.000	0.000	0.000	0.000
367	A	423	GLU	-1	-0.787	-0.875	48.443	-0.076	-0.076	0.000	0.000	0.000	0.000
368	A	424	ALA	0	0.059	0.042	52.654	0.003	0.003	0.000	0.000	0.000	0.000
369	A	425	LYS	1	0.815	0.882	54.616	0.056	0.056	0.000	0.000	0.000	0.000
370	A	426	TRP	0	-0.020	-0.013	50.327	0.002	0.002	0.000	0.000	0.000	0.000
371	A	427	LEU	0	0.056	0.039	56.580	0.002	0.002	0.000	0.000	0.000	0.000
372	A	428	TYR	0	-0.018	-0.006	58.381	0.002	0.002	0.000	0.000	0.000	0.000
373	A	429	ASN	0	-0.124	-0.081	59.635	0.003	0.003	0.000	0.000	0.000	0.000
374	A	430	LYS	1	0.920	0.963	61.339	0.045	0.045	0.000	0.000	0.000	0.000
375	A	431	SER	0	-0.035	-0.008	58.059	0.001	0.001	0.000	0.000	0.000	0.000
376	A	432	THR	0	-0.015	-0.017	58.149	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	433	PRO	0	0.025	0.029	53.461	0.001	0.001	0.000	0.000	0.000	0.000
378	A	434	THR	0	-0.028	-0.029	52.861	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	435	PHE	0	0.058	-0.001	46.419	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	436	ASP	-1	-0.910	-0.955	48.026	-0.066	-0.066	0.000	0.000	0.000	0.000
381	A	437	ASP	-1	-0.869	-0.906	47.819	-0.058	-0.058	0.000	0.000	0.000	0.000
382	A	438	TYR	0	-0.002	-0.011	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	439	PHE	0	0.034	0.005	41.836	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	440	GLY	0	-0.029	-0.010	44.337	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	441	ASN	0	-0.090	-0.047	44.068	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	442	ALA	0	0.078	0.039	45.229	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	443	TRP	0	0.002	0.001	37.794	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	444	LYS	1	0.857	0.944	39.989	0.085	0.085	0.000	0.000	0.000	0.000
389	A	445	SER	0	0.015	-0.027	41.637	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	446	SER	0	-0.007	0.017	40.494	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	447	SER	0	0.012	0.004	39.816	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	448	GLY	0	0.035	0.010	36.741	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	449	PRO	0	0.011	0.002	34.625	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	450	LEU	0	-0.001	0.009	34.174	-0.008	-0.008	0.000	0.000	0.000	0.000
395	A	451	GLN	0	0.017	-0.007	34.203	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	452	LEU	0	0.000	0.010	29.599	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	453	ILE	0	-0.022	-0.004	29.626	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	454	PHE	0	0.002	-0.015	29.993	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	455	ALA	0	0.018	0.007	28.060	-0.011	-0.011	0.000	0.000	0.000	0.000
400	A	456	TYR	0	-0.013	-0.050	23.170	-0.018	-0.018	0.000	0.000	0.000	0.000
401	A	457	PHE	0	-0.006	-0.010	24.557	-0.023	-0.023	0.000	0.000	0.000	0.000
402	A	458	ALA	0	-0.026	-0.003	25.364	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	459	VAL	0	-0.031	-0.008	21.498	-0.016	-0.016	0.000	0.000	0.000	0.000
404	A	460	VAL	0	-0.051	-0.018	19.775	-0.049	-0.049	0.000	0.000	0.000	0.000
405	A	461	GLN	0	0.023	0.019	14.534	0.054	0.054	0.000	0.000	0.000	0.000
406	A	462	ASN	0	-0.051	-0.044	16.040	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	463	ILE	0	0.032	0.030	19.298	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	464	LYS	1	0.912	0.941	18.543	0.306	0.306	0.000	0.000	0.000	0.000
409	A	465	LYS	1	0.932	0.944	23.437	0.099	0.099	0.000	0.000	0.000	0.000
410	A	466	GLU	-1	-0.893	-0.955	25.379	-0.113	-0.113	0.000	0.000	0.000	0.000
411	A	467	GLU	-1	-0.759	-0.835	21.480	-0.274	-0.274	0.000	0.000	0.000	0.000
412	A	468	ILE	0	0.030	0.018	26.185	0.007	0.007	0.000	0.000	0.000	0.000
413	A	469	GLU	-1	-0.829	-0.903	28.663	-0.082	-0.082	0.000	0.000	0.000	0.000
414	A	470	ASN	0	-0.083	-0.053	28.771	0.013	0.013	0.000	0.000	0.000	0.000
415	A	471	LEU	0	-0.010	0.005	27.438	0.005	0.005	0.000	0.000	0.000	0.000
416	A	472	GLN	0	-0.001	-0.001	31.348	0.007	0.007	0.000	0.000	0.000	0.000
417	A	473	LYS	1	0.822	0.919	32.968	0.100	0.100	0.000	0.000	0.000	0.000
418	A	474	TYR	0	-0.064	-0.072	34.662	0.003	0.003	0.000	0.000	0.000	0.000
419	A	475	HIS	0	0.064	0.043	28.254	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	476	ASP	-1	-0.804	-0.925	31.371	-0.120	-0.120	0.000	0.000	0.000	0.000
421	A	477	ILE	0	-0.049	-0.021	25.219	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	478	ILE	0	0.022	-0.002	29.570	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	479	SER	0	-0.020	0.011	31.938	0.003	0.003	0.000	0.000	0.000	0.000
424	A	480	ARG	1	0.912	0.963	31.337	0.132	0.132	0.000	0.000	0.000	0.000
425	A	481	PRO	0	0.038	0.009	31.080	0.005	0.005	0.000	0.000	0.000	0.000
426	A	482	SER	0	-0.036	-0.023	34.080	0.003	0.003	0.000	0.000	0.000	0.000
427	A	483	HIS	0	-0.062	-0.025	37.019	0.007	0.007	0.000	0.000	0.000	0.000
428	A	484	ILE	0	0.035	0.011	34.857	0.005	0.005	0.000	0.000	0.000	0.000
429	A	485	PHE	0	0.014	0.025	37.423	0.004	0.004	0.000	0.000	0.000	0.000
430	A	486	ARG	1	0.793	0.873	39.154	0.093	0.093	0.000	0.000	0.000	0.000
431	A	487	LEU	0	-0.001	-0.005	41.596	0.005	0.005	0.000	0.000	0.000	0.000
432	A	488	CYS	0	-0.053	-0.031	40.289	0.002	0.002	0.000	0.000	0.000	0.000
433	A	489	ASN	0	-0.036	-0.016	42.931	0.001	0.001	0.000	0.000	0.000	0.000
434	A	490	ASP	-1	-0.709	-0.825	44.907	-0.081	-0.081	0.000	0.000	0.000	0.000
435	A	491	LEU	0	0.002	-0.006	44.450	0.004	0.004	0.000	0.000	0.000	0.000
436	A	492	ALA	0	-0.049	-0.011	46.510	0.003	0.003	0.000	0.000	0.000	0.000
437	A	493	SER	0	-0.046	-0.037	48.445	0.001	0.001	0.000	0.000	0.000	0.000
438	A	494	ALA	0	0.020	0.010	50.891	0.004	0.004	0.000	0.000	0.000	0.000
439	A	495	SER	0	0.012	-0.023	52.716	0.002	0.002	0.000	0.000	0.000	0.000
440	A	496	ALA	0	-0.093	-0.039	54.939	0.003	0.003	0.000	0.000	0.000	0.000
441	A	497	GLU	-1	-0.828	-0.901	52.515	-0.069	-0.069	0.000	0.000	0.000	0.000
442	A	498	ILE	0	0.024	0.018	54.727	0.003	0.003	0.000	0.000	0.000	0.000
443	A	499	ALA	0	-0.076	-0.024	58.358	0.003	0.003	0.000	0.000	0.000	0.000
444	A	500	ARG	1	0.790	0.867	56.187	0.063	0.063	0.000	0.000	0.000	0.000
445	A	501	GLY	0	-0.044	-0.018	61.397	0.001	0.001	0.000	0.000	0.000	0.000
446	A	502	GLU	-1	-0.804	-0.860	57.258	-0.057	-0.057	0.000	0.000	0.000	0.000
447	A	503	THR	0	-0.026	-0.034	57.312	0.000	0.000	0.000	0.000	0.000	0.000
448	A	504	ALA	0	-0.057	-0.013	53.756	0.000	0.000	0.000	0.000	0.000	0.000
449	A	505	ASN	0	0.035	0.001	50.858	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	506	SER	0	-0.033	-0.051	47.460	0.002	0.002	0.000	0.000	0.000	0.000
451	A	507	VAL	0	0.026	0.016	49.209	0.002	0.002	0.000	0.000	0.000	0.000
452	A	508	SER	0	0.037	0.024	51.260	0.003	0.003	0.000	0.000	0.000	0.000
453	A	509	CYS	0	-0.055	-0.010	51.999	0.004	0.004	0.000	0.000	0.000	0.000
454	A	510	TYR	0	0.024	0.014	48.983	0.003	0.003	0.000	0.000	0.000	0.000
455	A	511	MET	0	-0.020	0.017	52.668	0.002	0.002	0.000	0.000	0.000	0.000
456	A	512	ARG	1	0.840	0.911	55.701	0.054	0.054	0.000	0.000	0.000	0.000
457	A	513	THR	0	-0.072	-0.051	53.304	0.002	0.002	0.000	0.000	0.000	0.000
458	A	514	LYS	1	0.920	0.961	51.375	0.057	0.057	0.000	0.000	0.000	0.000
459	A	515	GLY	0	-0.023	0.012	56.239	0.002	0.002	0.000	0.000	0.000	0.000
460	A	516	ILE	0	-0.076	-0.035	53.656	0.001	0.001	0.000	0.000	0.000	0.000
461	A	517	SER	0	-0.014	-0.037	58.255	0.000	0.000	0.000	0.000	0.000	0.000
462	A	518	GLU	-1	-0.741	-0.873	54.943	-0.064	-0.064	0.000	0.000	0.000	0.000
463	A	519	GLU	-1	-0.849	-0.896	54.093	-0.058	-0.058	0.000	0.000	0.000	0.000
464	A	520	LEU	0	0.031	0.011	53.215	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	521	ALA	0	-0.010	-0.022	52.282	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	522	THR	0	-0.014	-0.025	49.669	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	523	GLU	-1	-0.954	-0.971	48.455	-0.070	-0.070	0.000	0.000	0.000	0.000
468	A	524	SER	0	-0.034	-0.015	47.272	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	525	VAL	0	0.013	0.000	45.373	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	526	MET	0	-0.012	-0.001	44.030	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	527	ASN	0	-0.013	-0.014	42.555	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	528	LEU	0	0.006	0.017	41.896	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	529	ILE	0	0.027	0.015	38.572	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	530	ASP	-1	-0.809	-0.902	37.964	-0.117	-0.117	0.000	0.000	0.000	0.000
475	A	531	GLU	-1	-0.870	-0.926	36.994	-0.100	-0.100	0.000	0.000	0.000	0.000
476	A	532	THR	0	-0.065	-0.038	35.390	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	533	TRP	0	0.004	-0.023	30.263	-0.010	-0.010	0.000	0.000	0.000	0.000
478	A	534	LYS	1	0.786	0.903	32.071	0.088	0.088	0.000	0.000	0.000	0.000
479	A	535	LYS	1	0.833	0.910	31.456	0.090	0.090	0.000	0.000	0.000	0.000
480	A	536	MET	0	-0.024	-0.004	29.621	-0.007	-0.007	0.000	0.000	0.000	0.000
481	A	537	ASN	0	0.007	0.002	27.924	-0.027	-0.027	0.000	0.000	0.000	0.000
482	A	538	LYS	1	0.953	0.974	26.589	0.096	0.096	0.000	0.000	0.000	0.000
483	A	539	GLU	-1	-0.857	-0.887	25.771	-0.185	-0.185	0.000	0.000	0.000	0.000
484	A	540	LYS	1	0.869	0.916	20.659	0.325	0.325	0.000	0.000	0.000	0.000
485	A	541	LEU	0	0.004	0.001	21.769	-0.034	-0.034	0.000	0.000	0.000	0.000
486	A	542	GLY	0	-0.079	-0.040	21.079	-0.013	-0.013	0.000	0.000	0.000	0.000
487	A	543	GLY	0	-0.012	0.007	21.465	0.016	0.016	0.000	0.000	0.000	0.000
488	A	544	SER	0	-0.050	-0.040	22.132	0.008	0.008	0.000	0.000	0.000	0.000
489	A	545	LEU	0	-0.034	-0.004	21.705	-0.009	-0.009	0.000	0.000	0.000	0.000
490	A	546	PHE	0	0.007	-0.001	21.705	-0.015	-0.015	0.000	0.000	0.000	0.000
491	A	547	ALA	0	0.014	0.012	17.425	-0.014	-0.014	0.000	0.000	0.000	0.000
492	A	548	LYS	1	0.952	0.939	17.601	0.335	0.335	0.000	0.000	0.000	0.000
493	A	549	PRO	0	0.014	0.003	16.704	0.030	0.030	0.000	0.000	0.000	0.000
494	A	550	PHE	0	0.052	0.032	19.686	0.022	0.022	0.000	0.000	0.000	0.000
495	A	551	VAL	0	0.014	0.007	22.321	0.025	0.025	0.000	0.000	0.000	0.000
496	A	552	GLU	-1	-0.771	-0.856	22.348	-0.280	-0.280	0.000	0.000	0.000	0.000
497	A	553	THR	0	-0.021	-0.005	23.806	0.016	0.016	0.000	0.000	0.000	0.000
498	A	554	ALA	0	0.014	-0.001	26.064	0.019	0.019	0.000	0.000	0.000	0.000
499	A	555	ILE	0	0.016	0.004	25.961	0.017	0.017	0.000	0.000	0.000	0.000
500	A	556	ASN	0	-0.012	0.000	25.980	0.020	0.020	0.000	0.000	0.000	0.000
501	A	557	LEU	0	0.004	0.032	29.824	0.011	0.011	0.000	0.000	0.000	0.000
502	A	558	ALA	0	0.018	0.028	32.439	0.012	0.012	0.000	0.000	0.000	0.000
503	A	559	ARG	1	0.747	0.858	26.367	0.252	0.252	0.000	0.000	0.000	0.000
504	A	560	GLN	0	0.060	0.015	33.473	0.002	0.002	0.000	0.000	0.000	0.000
505	A	561	SER	0	-0.044	-0.032	35.220	0.011	0.011	0.000	0.000	0.000	0.000
506	A	562	HIS	0	0.041	0.013	35.844	0.005	0.005	0.000	0.000	0.000	0.000
507	A	563	CYS	0	-0.093	-0.023	36.200	0.003	0.003	0.000	0.000	0.000	0.000
508	A	564	THR	0	-0.012	-0.022	38.617	0.003	0.003	0.000	0.000	0.000	0.000
509	A	565	TYR	0	-0.052	-0.009	41.017	0.007	0.007	0.000	0.000	0.000	0.000
510	A	566	HIS	0	-0.025	0.004	43.241	0.002	0.002	0.000	0.000	0.000	0.000
511	A	567	ASN	0	0.001	-0.003	45.184	0.004	0.004	0.000	0.000	0.000	0.000
512	A	568	GLY	0	0.107	0.042	47.868	0.003	0.003	0.000	0.000	0.000	0.000
513	A	569	ASP	-1	-0.872	-0.917	45.162	-0.106	-0.106	0.000	0.000	0.000	0.000
514	A	570	ALA	0	0.017	0.011	47.450	0.005	0.005	0.000	0.000	0.000	0.000
515	A	571	HIS	0	-0.042	-0.028	49.339	0.001	0.001	0.000	0.000	0.000	0.000
516	A	572	THR	0	-0.110	-0.082	48.102	0.002	0.002	0.000	0.000	0.000	0.000
517	A	573	SER	0	0.005	0.010	50.708	0.000	0.000	0.000	0.000	0.000	0.000
518	A	574	PRO	0	0.119	0.046	48.980	-0.004	-0.004	0.000	0.000	0.000	0.000
519	A	575	ASP	-1	-0.811	-0.891	48.336	-0.088	-0.088	0.000	0.000	0.000	0.000
520	A	576	GLU	-1	-0.898	-0.956	49.246	-0.089	-0.089	0.000	0.000	0.000	0.000
521	A	577	LEU	0	-0.020	0.006	43.858	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	578	THR	0	0.014	-0.006	43.945	-0.007	-0.007	0.000	0.000	0.000	0.000
523	A	579	ARG	1	0.826	0.899	44.211	0.083	0.083	0.000	0.000	0.000	0.000
524	A	580	LYS	1	0.896	0.946	44.704	0.088	0.088	0.000	0.000	0.000	0.000
525	A	581	ARG	1	0.881	0.953	40.147	0.121	0.121	0.000	0.000	0.000	0.000
526	A	582	VAL	0	0.034	0.021	39.950	-0.007	-0.007	0.000	0.000	0.000	0.000
527	A	583	LEU	0	-0.027	-0.013	40.339	-0.005	-0.005	0.000	0.000	0.000	0.000
528	A	584	SER	0	-0.021	-0.003	39.650	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	585	VAL	0	-0.008	0.004	34.655	-0.009	-0.009	0.000	0.000	0.000	0.000
530	A	586	ILE	0	-0.043	-0.023	35.593	-0.010	-0.010	0.000	0.000	0.000	0.000
531	A	587	THR	0	-0.046	-0.019	37.780	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	588	GLU	-1	-0.913	-0.958	40.100	-0.110	-0.110	0.000	0.000	0.000	0.000
533	A	589	PRO	0	-0.006	0.017	37.468	-0.005	-0.005	0.000	0.000	0.000	0.000
534	A	590	ILE	0	-0.017	-0.008	34.789	0.007	0.007	0.000	0.000	0.000	0.000
535	A	591	LEU	0	0.021	0.013	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	592	PRO	0	0.051	0.018	38.184	-0.006	-0.006	0.000	0.000	0.000	0.000
537	A	593	PHE	0	0.016	0.022	35.955	0.004	0.004	0.000	0.000	0.000	0.000
538	A	594	GLU	-1	-0.856	-0.901	38.099	-0.102	-0.102	0.000	0.000	0.000	0.000
539	A	595	ARG	1	0.919	0.961	37.843	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:SER)