FMO DATABASE

FMODB ID: LJY79

Calculation Name: 3F3F-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: C

ChEMBL ID:

UniProt ID: P46673

Base Structure: X-ray

Registration Date: 2023-06-19

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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8874477.597124
FMO2-HF: Nuclear repulsion	8679952.799557
FMO2-HF: Total energy	-194524.797567
FMO2-MP2: Total energy	-195087.649552

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(C:47:ILE)

Summations of interaction energy for fragment #1(C:47:ILE)

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.
-2.292	2.437	3.253	-2.636	-5.347	-0.001

Interaction energy analysis for fragmet #1(C:47:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.041

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	C	49	VAL	0	0.045	0.009	2.494	-2.402	0.914	1.091	-1.877	-2.531	0.001
4	C	50	PRO	0	-0.034	-0.009	4.536	-0.044	0.010	-0.001	-0.016	-0.037	0.000
5	C	51	MET	0	-0.010	-0.001	8.366	0.063	0.063	0.000	0.000	0.000	0.000
6	C	52	THR	0	0.000	-0.020	10.379	0.070	0.070	0.000	0.000	0.000	0.000
7	C	53	VAL	0	-0.026	0.004	11.233	0.001	0.001	0.000	0.000	0.000	0.000
8	C	54	ASN	0	-0.001	-0.005	13.085	0.040	0.040	0.000	0.000	0.000	0.000
9	C	55	ASP	-1	-0.910	-0.939	16.858	-0.163	-0.163	0.000	0.000	0.000	0.000
10	C	56	GLN	0	0.003	-0.017	12.890	-0.079	-0.079	0.000	0.000	0.000	0.000
11	C	57	PRO	0	-0.002	0.011	15.888	0.026	0.026	0.000	0.000	0.000	0.000
12	C	58	ILE	0	-0.009	-0.011	17.525	0.022	0.022	0.000	0.000	0.000	0.000
13	C	59	GLU	-1	-0.842	-0.925	18.292	-0.159	-0.159	0.000	0.000	0.000	0.000
14	C	60	LYS	1	0.933	0.967	20.443	0.113	0.113	0.000	0.000	0.000	0.000
15	C	61	ASN	0	0.005	-0.014	19.654	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	62	GLY	0	-0.020	-0.004	21.589	0.005	0.005	0.000	0.000	0.000	0.000
17	C	63	ASP	-1	-0.901	-0.952	23.889	-0.113	-0.113	0.000	0.000	0.000	0.000
18	C	64	LYS	1	0.901	0.947	18.006	0.175	0.175	0.000	0.000	0.000	0.000
19	C	65	MET	0	0.050	0.046	21.227	0.002	0.002	0.000	0.000	0.000	0.000
20	C	66	PRO	0	0.006	0.001	20.033	-0.023	-0.023	0.000	0.000	0.000	0.000
21	C	67	LEU	0	-0.001	0.005	13.996	0.017	0.017	0.000	0.000	0.000	0.000
22	C	68	LYS	1	0.846	0.919	17.847	0.160	0.160	0.000	0.000	0.000	0.000
23	C	69	PHE	0	0.042	0.008	12.312	-0.018	-0.018	0.000	0.000	0.000	0.000
24	C	70	LYS	1	0.907	0.953	16.492	0.166	0.166	0.000	0.000	0.000	0.000
25	C	71	LEU	0	0.078	0.044	12.243	-0.017	-0.017	0.000	0.000	0.000	0.000
26	C	72	GLY	0	0.002	0.000	16.043	0.018	0.018	0.000	0.000	0.000	0.000
27	C	73	PRO	0	-0.020	-0.022	17.916	0.000	0.000	0.000	0.000	0.000	0.000
28	C	74	LEU	0	0.036	0.045	18.181	0.009	0.009	0.000	0.000	0.000	0.000
29	C	75	SER	0	0.057	0.015	12.546	-0.024	-0.024	0.000	0.000	0.000	0.000
30	C	76	TYR	0	0.007	-0.008	12.838	-0.047	-0.047	0.000	0.000	0.000	0.000
31	C	77	GLN	0	-0.047	-0.021	14.671	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	78	ASN	0	-0.004	0.005	13.012	0.028	0.028	0.000	0.000	0.000	0.000
33	C	79	MET	0	-0.019	-0.002	15.902	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	80	ALA	0	0.014	0.015	14.989	-0.013	-0.013	0.000	0.000	0.000	0.000
35	C	81	PHE	0	-0.008	-0.015	17.131	0.030	0.030	0.000	0.000	0.000	0.000
36	C	82	ILE	0	0.065	0.019	18.680	-0.018	-0.018	0.000	0.000	0.000	0.000
37	C	83	THR	0	-0.070	-0.019	21.762	0.017	0.017	0.000	0.000	0.000	0.000
38	C	84	ALA	0	0.043	0.011	24.595	0.004	0.004	0.000	0.000	0.000	0.000
39	C	85	LYS	1	0.968	0.984	26.337	0.081	0.081	0.000	0.000	0.000	0.000
40	C	86	ASP	-1	-0.822	-0.903	27.298	-0.101	-0.101	0.000	0.000	0.000	0.000
41	C	87	LYS	1	0.812	0.907	22.257	0.158	0.158	0.000	0.000	0.000	0.000
42	C	88	TYR	0	-0.054	-0.030	23.581	-0.012	-0.012	0.000	0.000	0.000	0.000
43	C	89	LYS	1	0.887	0.940	21.804	0.143	0.143	0.000	0.000	0.000	0.000
44	C	90	LEU	0	-0.020	-0.012	20.668	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	91	TYR	0	0.024	-0.001	15.889	0.011	0.011	0.000	0.000	0.000	0.000
46	C	92	PRO	0	0.014	0.011	16.284	-0.020	-0.020	0.000	0.000	0.000	0.000
47	C	93	VAL	0	0.003	-0.001	10.365	-0.017	-0.017	0.000	0.000	0.000	0.000
48	C	94	ARG	1	0.854	0.930	10.203	0.185	0.185	0.000	0.000	0.000	0.000
49	C	95	ILE	0	0.018	0.002	7.506	-0.088	-0.088	0.000	0.000	0.000	0.000
50	C	96	PRO	0	-0.015	-0.024	3.769	-0.271	0.067	0.006	-0.052	-0.292	0.000
51	C	97	ARG	1	0.796	0.874	2.306	-1.859	-0.838	2.157	-0.691	-2.487	-0.002
52	C	98	LEU	0	0.000	0.034	6.014	0.033	0.033	0.000	0.000	0.000	0.000
53	C	99	ASP	-1	-0.653	-0.790	9.061	-0.056	-0.056	0.000	0.000	0.000	0.000
54	C	100	THR	0	-0.087	-0.066	11.958	-0.020	-0.020	0.000	0.000	0.000	0.000
55	C	101	SER	0	-0.011	0.007	15.379	0.002	0.002	0.000	0.000	0.000	0.000
56	C	102	LYS	1	0.945	0.967	17.431	0.038	0.038	0.000	0.000	0.000	0.000
57	C	103	GLU	-1	-0.859	-0.935	18.235	-0.024	-0.024	0.000	0.000	0.000	0.000
58	C	104	PHE	0	0.037	0.019	13.760	0.004	0.004	0.000	0.000	0.000	0.000
59	C	105	SER	0	0.020	0.010	17.482	0.007	0.007	0.000	0.000	0.000	0.000
60	C	106	ALA	0	-0.010	-0.001	19.922	0.004	0.004	0.000	0.000	0.000	0.000
61	C	107	TYR	0	0.012	-0.003	15.744	0.002	0.002	0.000	0.000	0.000	0.000
62	C	108	VAL	0	0.020	-0.001	17.302	0.005	0.005	0.000	0.000	0.000	0.000
63	C	109	SER	0	-0.070	-0.044	19.885	0.002	0.002	0.000	0.000	0.000	0.000
64	C	110	GLY	0	0.013	0.007	23.531	0.002	0.002	0.000	0.000	0.000	0.000
65	C	111	LEU	0	0.006	0.002	18.754	0.002	0.002	0.000	0.000	0.000	0.000
66	C	112	PHE	0	-0.015	-0.001	22.866	0.002	0.002	0.000	0.000	0.000	0.000
67	C	113	GLU	-1	-0.824	-0.911	24.533	0.010	0.010	0.000	0.000	0.000	0.000
68	C	114	ILE	0	0.011	0.015	24.805	0.001	0.001	0.000	0.000	0.000	0.000
69	C	115	TYR	0	-0.013	-0.011	24.647	0.003	0.003	0.000	0.000	0.000	0.000
70	C	116	ARG	1	0.795	0.890	26.738	-0.010	-0.010	0.000	0.000	0.000	0.000
71	C	117	ASP	-1	-0.908	-0.967	29.737	0.017	0.017	0.000	0.000	0.000	0.000
72	C	118	LEU	0	-0.032	-0.015	27.421	0.000	0.000	0.000	0.000	0.000	0.000
73	C	119	GLY	0	-0.047	-0.014	31.373	0.001	0.001	0.000	0.000	0.000	0.000
74	C	120	ASP	-1	-0.945	-0.991	32.791	0.024	0.024	0.000	0.000	0.000	0.000
75	C	121	ASP	-1	-0.790	-0.853	33.080	0.034	0.034	0.000	0.000	0.000	0.000
76	C	122	ARG	1	0.837	0.921	28.097	-0.024	-0.024	0.000	0.000	0.000	0.000
77	C	123	VAL	0	-0.043	-0.026	28.776	0.004	0.004	0.000	0.000	0.000	0.000
78	C	124	PHE	0	0.038	0.031	30.877	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	125	ASN	0	-0.068	-0.041	32.592	0.000	0.000	0.000	0.000	0.000	0.000
80	C	126	VAL	0	0.074	0.037	34.616	0.000	0.000	0.000	0.000	0.000	0.000
81	C	127	PRO	0	-0.039	-0.017	36.723	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	128	THR	0	0.002	0.007	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	129	ILE	0	-0.040	-0.013	42.625	0.000	0.000	0.000	0.000	0.000	0.000
84	C	130	GLY	0	0.059	0.013	45.235	0.000	0.000	0.000	0.000	0.000	0.000
85	C	131	VAL	0	-0.081	-0.038	47.331	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	132	VAL	0	0.022	0.013	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	133	ASN	0	-0.044	-0.026	45.768	0.002	0.002	0.000	0.000	0.000	0.000
88	C	134	SER	0	0.079	0.030	44.371	0.001	0.001	0.000	0.000	0.000	0.000
89	C	135	ASN	0	-0.116	-0.063	43.208	0.001	0.001	0.000	0.000	0.000	0.000
90	C	136	PHE	0	0.066	0.054	38.070	0.001	0.001	0.000	0.000	0.000	0.000
91	C	137	ALA	0	0.037	0.020	38.749	0.001	0.001	0.000	0.000	0.000	0.000
92	C	138	LYS	1	0.968	0.990	37.898	-0.028	-0.028	0.000	0.000	0.000	0.000
93	C	139	GLU	-1	-0.870	-0.946	38.218	0.025	0.025	0.000	0.000	0.000	0.000
94	C	140	HIS	1	0.825	0.901	32.158	-0.040	-0.040	0.000	0.000	0.000	0.000
95	C	141	ASN	0	-0.007	-0.001	33.629	0.004	0.004	0.000	0.000	0.000	0.000
96	C	142	ALA	0	-0.001	0.009	33.490	0.001	0.001	0.000	0.000	0.000	0.000
97	C	143	THR	0	-0.042	-0.051	34.017	0.001	0.001	0.000	0.000	0.000	0.000
98	C	144	VAL	0	0.032	0.014	28.620	0.001	0.001	0.000	0.000	0.000	0.000
99	C	145	ASN	0	0.002	-0.020	29.086	0.006	0.006	0.000	0.000	0.000	0.000
100	C	146	LEU	0	0.000	0.006	29.523	0.001	0.001	0.000	0.000	0.000	0.000
101	C	147	ALA	0	0.000	0.001	27.941	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	148	MET	0	-0.007	0.002	21.750	0.003	0.003	0.000	0.000	0.000	0.000
103	C	149	GLU	-1	-0.854	-0.911	24.915	0.042	0.042	0.000	0.000	0.000	0.000
104	C	150	ALA	0	-0.012	-0.002	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	151	ILE	0	-0.020	-0.023	20.802	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	152	LEU	0	-0.008	-0.002	21.125	0.001	0.001	0.000	0.000	0.000	0.000
107	C	153	ASN	0	-0.025	-0.012	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
108	C	154	GLU	-1	-0.755	-0.860	22.214	0.013	0.013	0.000	0.000	0.000	0.000
109	C	155	LEU	0	-0.010	0.010	15.886	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	156	GLU	-1	-0.806	-0.878	19.502	0.039	0.039	0.000	0.000	0.000	0.000
111	C	157	VAL	0	-0.023	-0.012	21.903	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	158	PHE	0	-0.062	-0.031	14.552	-0.007	-0.007	0.000	0.000	0.000	0.000
113	C	159	ILE	0	0.032	0.010	16.511	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	160	GLY	0	0.011	0.003	18.562	-0.004	-0.004	0.000	0.000	0.000	0.000
115	C	161	ARG	1	0.750	0.827	20.637	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	162	VAL	0	0.000	0.005	14.707	-0.006	-0.006	0.000	0.000	0.000	0.000
117	C	163	LYS	1	0.792	0.907	18.180	-0.036	-0.036	0.000	0.000	0.000	0.000
118	C	164	ASP	-1	-0.944	-0.955	19.688	0.000	0.000	0.000	0.000	0.000	0.000
119	C	165	GLN	0	-0.150	-0.078	19.810	-0.010	-0.010	0.000	0.000	0.000	0.000
120	C	166	ASP	-1	-0.711	-0.867	14.705	-0.041	-0.041	0.000	0.000	0.000	0.000
121	C	167	GLY	0	-0.073	-0.033	15.374	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	168	ARG	1	0.707	0.845	6.907	0.110	0.110	0.000	0.000	0.000	0.000
123	C	169	VAL	0	0.112	0.059	11.290	-0.003	-0.003	0.000	0.000	0.000	0.000
124	C	170	ASN	0	-0.040	-0.017	5.793	-0.035	-0.035	0.000	0.000	0.000	0.000
125	C	171	ARG	1	0.788	0.876	9.048	0.000	0.000	0.000	0.000	0.000	0.000
126	C	172	PHE	0	-0.019	-0.006	9.924	0.015	0.015	0.000	0.000	0.000	0.000
127	C	173	TYR	0	-0.042	-0.034	9.754	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	174	GLU	-1	-0.790	-0.887	5.400	-0.108	-0.108	0.000	0.000	0.000	0.000
129	C	175	LEU	0	0.004	0.008	10.012	0.022	0.022	0.000	0.000	0.000	0.000
130	C	176	GLU	-1	-0.754	-0.892	13.246	0.057	0.057	0.000	0.000	0.000	0.000
131	C	177	GLU	-1	-0.759	-0.868	10.411	0.222	0.222	0.000	0.000	0.000	0.000
132	C	178	SER	0	-0.014	-0.016	12.174	0.013	0.013	0.000	0.000	0.000	0.000
133	C	179	LEU	0	0.016	0.000	13.855	0.001	0.001	0.000	0.000	0.000	0.000
134	C	180	THR	0	0.000	0.014	16.739	-0.006	-0.006	0.000	0.000	0.000	0.000
135	C	181	VAL	0	-0.019	-0.014	14.529	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	182	LEU	0	0.006	-0.002	17.627	-0.005	-0.005	0.000	0.000	0.000	0.000
137	C	183	ASN	0	-0.008	0.003	19.786	-0.011	-0.011	0.000	0.000	0.000	0.000
138	C	184	CYS	0	-0.024	0.027	21.033	-0.004	-0.004	0.000	0.000	0.000	0.000
139	C	185	LEU	0	0.015	0.000	20.443	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	186	ARG	1	0.774	0.815	22.976	-0.054	-0.054	0.000	0.000	0.000	0.000
141	C	187	THR	0	-0.008	-0.019	25.725	-0.006	-0.006	0.000	0.000	0.000	0.000
142	C	188	MET	0	-0.022	0.001	25.988	-0.004	-0.004	0.000	0.000	0.000	0.000
143	C	189	TYR	0	-0.068	-0.040	25.158	-0.004	-0.004	0.000	0.000	0.000	0.000
144	C	190	PHE	0	-0.046	-0.037	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	191	ILE	0	-0.009	0.016	29.583	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	192	LEU	0	-0.001	-0.003	32.613	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	193	ASP	-1	-0.862	-0.925	33.103	0.046	0.046	0.000	0.000	0.000	0.000
148	C	194	GLY	0	0.003	0.005	34.127	0.000	0.000	0.000	0.000	0.000	0.000
149	C	195	GLN	0	-0.118	-0.054	35.209	0.001	0.001	0.000	0.000	0.000	0.000
150	C	196	ASP	-1	-0.721	-0.823	36.081	0.054	0.054	0.000	0.000	0.000	0.000
151	C	197	VAL	0	0.012	-0.020	35.111	-0.002	-0.002	0.000	0.000	0.000	0.000
152	C	198	GLU	-1	-1.006	-1.020	37.565	0.033	0.033	0.000	0.000	0.000	0.000
153	C	199	GLU	-1	-0.941	-0.937	38.651	0.034	0.034	0.000	0.000	0.000	0.000
154	C	200	ASN	0	-0.037	-0.031	36.331	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	201	ARG	1	0.865	0.952	37.051	-0.038	-0.038	0.000	0.000	0.000	0.000
156	C	202	SER	0	-0.007	-0.016	36.870	0.002	0.002	0.000	0.000	0.000	0.000
157	C	203	GLU	-1	-0.770	-0.844	32.662	0.046	0.046	0.000	0.000	0.000	0.000
158	C	204	PHE	0	0.057	0.034	30.855	0.002	0.002	0.000	0.000	0.000	0.000
159	C	205	ILE	0	-0.020	-0.024	31.863	0.003	0.003	0.000	0.000	0.000	0.000
160	C	206	GLU	-1	-0.969	-0.975	31.958	0.039	0.039	0.000	0.000	0.000	0.000
161	C	207	SER	0	0.025	-0.003	27.731	0.001	0.001	0.000	0.000	0.000	0.000
162	C	208	LEU	0	0.005	0.005	27.676	0.004	0.004	0.000	0.000	0.000	0.000
163	C	209	LEU	0	-0.040	-0.022	27.957	0.003	0.003	0.000	0.000	0.000	0.000
164	C	210	ASN	0	-0.007	-0.018	25.554	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	211	TRP	0	-0.005	-0.010	20.693	0.000	0.000	0.000	0.000	0.000	0.000
166	C	212	ILE	0	-0.017	-0.018	23.590	0.004	0.004	0.000	0.000	0.000	0.000
167	C	213	ASN	0	-0.077	-0.049	25.701	0.001	0.001	0.000	0.000	0.000	0.000
168	C	214	ARG	1	0.793	0.871	22.129	-0.058	-0.058	0.000	0.000	0.000	0.000
169	C	215	SER	0	-0.004	0.003	19.763	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	216	ASP	-1	-0.761	-0.849	18.992	0.105	0.105	0.000	0.000	0.000	0.000
171	C	217	GLY	0	0.007	0.005	21.113	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	218	GLU	-1	-0.881	-0.891	23.426	0.080	0.080	0.000	0.000	0.000	0.000
173	C	219	PRO	0	-0.071	-0.032	25.976	0.002	0.002	0.000	0.000	0.000	0.000
174	C	220	ASP	-1	-0.751	-0.887	25.954	0.048	0.048	0.000	0.000	0.000	0.000
175	C	221	GLU	-1	-0.949	-0.997	28.083	0.027	0.027	0.000	0.000	0.000	0.000
176	C	222	GLU	-1	-0.960	-0.968	26.766	0.029	0.029	0.000	0.000	0.000	0.000
177	C	223	TYR	0	-0.025	-0.028	28.751	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	224	ILE	0	-0.008	-0.011	30.682	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	225	GLU	-1	-0.842	-0.919	33.682	0.024	0.024	0.000	0.000	0.000	0.000
180	C	226	GLN	0	-0.041	-0.006	29.822	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	227	VAL	0	-0.026	-0.012	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	228	PHE	0	-0.049	-0.038	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	229	SER	0	0.021	0.029	37.629	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	230	VAL	0	-0.042	-0.010	36.288	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	231	LYS	1	0.812	0.889	38.654	-0.030	-0.030	0.000	0.000	0.000	0.000
186	C	232	ASP	-1	-0.780	-0.856	42.484	0.021	0.021	0.000	0.000	0.000	0.000
187	C	233	SER	0	-0.063	-0.056	44.540	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	234	THR	0	-0.053	-0.024	41.092	0.000	0.000	0.000	0.000	0.000	0.000
189	C	235	ALA	0	-0.014	0.006	42.481	0.001	0.001	0.000	0.000	0.000	0.000
190	C	236	GLY	0	-0.011	-0.015	44.318	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	237	LYS	1	0.778	0.865	45.021	-0.027	-0.027	0.000	0.000	0.000	0.000
192	C	238	LYS	1	0.944	0.980	47.428	-0.020	-0.020	0.000	0.000	0.000	0.000
193	C	239	VAL	0	0.049	0.024	47.203	0.001	0.001	0.000	0.000	0.000	0.000
194	C	240	PHE	0	0.028	0.029	40.981	0.001	0.001	0.000	0.000	0.000	0.000
195	C	241	GLU	-1	-0.803	-0.859	44.198	0.026	0.026	0.000	0.000	0.000	0.000
196	C	242	THR	0	-0.054	-0.057	40.703	0.000	0.000	0.000	0.000	0.000	0.000
197	C	243	GLN	0	0.047	0.013	38.332	0.003	0.003	0.000	0.000	0.000	0.000
198	C	244	TYR	0	0.011	0.008	34.045	0.000	0.000	0.000	0.000	0.000	0.000
199	C	245	PHE	0	0.065	0.042	36.610	0.002	0.002	0.000	0.000	0.000	0.000
200	C	246	TRP	0	0.035	0.012	38.541	0.001	0.001	0.000	0.000	0.000	0.000
201	C	247	LYS	1	0.905	0.956	34.397	-0.050	-0.050	0.000	0.000	0.000	0.000
202	C	248	LEU	0	0.047	0.036	32.064	0.002	0.002	0.000	0.000	0.000	0.000
203	C	249	LEU	0	-0.024	0.008	34.974	0.001	0.001	0.000	0.000	0.000	0.000
204	C	250	ASN	0	0.016	-0.018	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	251	GLN	0	-0.002	-0.010	28.223	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	252	LEU	0	-0.010	-0.002	32.475	0.002	0.002	0.000	0.000	0.000	0.000
207	C	253	VAL	0	-0.030	-0.014	34.178	0.000	0.000	0.000	0.000	0.000	0.000
208	C	254	LEU	0	-0.039	0.001	32.291	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	255	ARG	1	0.809	0.872	24.475	-0.077	-0.077	0.000	0.000	0.000	0.000
210	C	256	GLY	0	0.038	0.015	31.369	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	257	LEU	0	-0.028	0.011	30.016	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	258	LEU	0	-0.011	-0.023	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	259	SER	0	0.007	-0.004	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	260	GLN	0	0.037	0.022	31.855	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	261	ALA	0	0.018	0.020	37.327	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	262	ILE	0	-0.008	-0.016	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	263	GLY	0	0.046	0.028	41.049	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	264	CYS	0	-0.061	-0.041	38.044	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	265	ILE	0	-0.020	-0.013	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	266	GLU	-1	-0.961	-0.998	44.265	0.022	0.022	0.000	0.000	0.000	0.000
221	C	267	ARG	1	0.783	0.899	39.246	-0.025	-0.025	0.000	0.000	0.000	0.000
222	C	268	SER	0	-0.077	-0.062	44.305	0.000	0.000	0.000	0.000	0.000	0.000
223	C	269	ASP	-1	-0.810	-0.913	46.899	0.022	0.022	0.000	0.000	0.000	0.000
224	C	270	LEU	0	0.005	0.021	48.270	0.000	0.000	0.000	0.000	0.000	0.000
225	C	271	LEU	0	0.002	-0.007	49.933	0.000	0.000	0.000	0.000	0.000	0.000
226	C	272	PRO	0	0.013	0.004	51.434	0.000	0.000	0.000	0.000	0.000	0.000
227	C	273	TYR	0	0.001	-0.001	51.982	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	274	LEU	0	0.025	0.022	50.107	0.000	0.000	0.000	0.000	0.000	0.000
229	C	275	SER	0	-0.009	-0.004	54.483	0.000	0.000	0.000	0.000	0.000	0.000
230	C	276	ASP	-1	-0.995	-0.976	57.237	0.015	0.015	0.000	0.000	0.000	0.000
231	C	277	THR	0	-0.114	-0.067	56.568	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	278	CYS	0	-0.131	-0.057	56.575	0.000	0.000	0.000	0.000	0.000	0.000
233	C	279	ALA	0	0.084	0.047	57.147	0.001	0.001	0.000	0.000	0.000	0.000
234	C	280	VAL	0	0.027	0.015	57.503	0.000	0.000	0.000	0.000	0.000	0.000
235	C	281	SER	0	-0.029	-0.037	53.288	0.001	0.001	0.000	0.000	0.000	0.000
236	C	282	PHE	0	-0.009	-0.001	53.098	0.001	0.001	0.000	0.000	0.000	0.000
237	C	283	ASP	-1	-0.908	-0.947	53.634	0.019	0.019	0.000	0.000	0.000	0.000
238	C	284	ALA	0	0.007	0.016	52.223	0.001	0.001	0.000	0.000	0.000	0.000
239	C	285	VAL	0	0.009	0.017	47.822	0.001	0.001	0.000	0.000	0.000	0.000
240	C	286	SER	0	-0.034	-0.021	48.941	0.000	0.000	0.000	0.000	0.000	0.000
241	C	287	ASP	-1	-0.869	-0.957	50.509	0.024	0.024	0.000	0.000	0.000	0.000
242	C	288	SER	0	-0.016	-0.029	46.906	0.001	0.001	0.000	0.000	0.000	0.000
243	C	289	ILE	0	0.025	0.010	45.371	0.001	0.001	0.000	0.000	0.000	0.000
244	C	290	GLU	-1	-0.857	-0.914	46.438	0.022	0.022	0.000	0.000	0.000	0.000
245	C	291	LEU	0	-0.007	0.000	47.085	0.000	0.000	0.000	0.000	0.000	0.000
246	C	292	LEU	0	-0.012	0.002	41.429	0.001	0.001	0.000	0.000	0.000	0.000
247	C	293	LYS	1	0.818	0.892	42.873	-0.022	-0.022	0.000	0.000	0.000	0.000
248	C	294	GLN	0	-0.112	-0.050	44.973	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	295	TYR	0	-0.028	-0.025	38.644	0.000	0.000	0.000	0.000	0.000	0.000
250	C	296	PRO	0	-0.023	-0.010	42.024	0.000	0.000	0.000	0.000	0.000	0.000
251	C	297	LYS	1	0.977	0.996	35.909	-0.037	-0.037	0.000	0.000	0.000	0.000
252	C	298	ASP	-1	-0.814	-0.900	39.982	0.032	0.032	0.000	0.000	0.000	0.000
253	C	299	SER	0	-0.028	-0.019	42.174	0.000	0.000	0.000	0.000	0.000	0.000
254	C	300	SER	0	0.082	0.021	42.519	0.000	0.000	0.000	0.000	0.000	0.000
255	C	301	SER	0	-0.037	-0.014	44.284	0.001	0.001	0.000	0.000	0.000	0.000
256	C	302	THR	0	0.058	0.033	46.974	0.000	0.000	0.000	0.000	0.000	0.000
257	C	303	PHE	0	0.020	0.023	41.424	0.000	0.000	0.000	0.000	0.000	0.000
258	C	304	ARG	1	0.962	0.980	45.056	-0.030	-0.030	0.000	0.000	0.000	0.000
259	C	305	GLU	-1	-0.972	-0.995	47.326	0.025	0.025	0.000	0.000	0.000	0.000
260	C	306	TRP	0	-0.005	-0.025	42.292	0.000	0.000	0.000	0.000	0.000	0.000
261	C	307	LYS	1	0.860	0.925	42.745	-0.041	-0.041	0.000	0.000	0.000	0.000
262	C	308	ASN	0	-0.070	-0.029	46.956	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	309	LEU	0	0.004	0.004	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	310	VAL	0	0.061	0.043	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	311	LEU	0	-0.025	-0.002	46.837	0.000	0.000	0.000	0.000	0.000	0.000
266	C	312	LYS	1	0.922	0.965	49.866	-0.023	-0.023	0.000	0.000	0.000	0.000
267	C	313	LEU	0	-0.005	0.012	49.541	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	314	SER	0	0.009	-0.016	48.617	0.000	0.000	0.000	0.000	0.000	0.000
269	C	315	GLN	0	-0.051	-0.025	50.758	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	316	ALA	0	-0.052	-0.027	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	317	PHE	0	0.010	-0.002	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
272	C	318	GLY	0	0.070	0.035	53.251	0.000	0.000	0.000	0.000	0.000	0.000
273	C	319	SER	0	-0.111	-0.047	54.011	0.000	0.000	0.000	0.000	0.000	0.000
274	C	320	SER	0	0.002	0.000	57.534	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	321	ALA	0	-0.013	-0.004	58.548	0.000	0.000	0.000	0.000	0.000	0.000
276	C	322	THR	0	0.000	-0.004	55.318	0.001	0.001	0.000	0.000	0.000	0.000
277	C	323	ASP	-1	-0.856	-0.912	57.687	0.019	0.019	0.000	0.000	0.000	0.000
278	C	324	ILE	0	0.008	0.001	52.338	0.000	0.000	0.000	0.000	0.000	0.000
279	C	325	SER	0	-0.061	-0.062	51.335	0.000	0.000	0.000	0.000	0.000	0.000
280	C	326	GLY	0	-0.008	-0.003	52.237	0.001	0.001	0.000	0.000	0.000	0.000
281	C	327	GLU	-1	-0.785	-0.862	45.817	0.030	0.030	0.000	0.000	0.000	0.000
282	C	328	LEU	0	0.000	0.008	47.704	0.001	0.001	0.000	0.000	0.000	0.000
283	C	329	ARG	1	0.774	0.873	49.068	-0.026	-0.026	0.000	0.000	0.000	0.000
284	C	330	ASP	-1	-0.864	-0.933	46.856	0.031	0.031	0.000	0.000	0.000	0.000
285	C	331	TYR	0	-0.110	-0.088	42.856	0.002	0.002	0.000	0.000	0.000	0.000
286	C	332	ILE	0	0.021	0.024	44.681	0.001	0.001	0.000	0.000	0.000	0.000
287	C	333	GLU	-1	-0.840	-0.904	46.696	0.030	0.030	0.000	0.000	0.000	0.000
288	C	334	ASP	-1	-0.787	-0.873	42.097	0.043	0.043	0.000	0.000	0.000	0.000
289	C	335	PHE	0	0.002	0.007	41.405	0.002	0.002	0.000	0.000	0.000	0.000
290	C	336	LEU	0	-0.002	-0.003	42.731	0.001	0.001	0.000	0.000	0.000	0.000
291	C	337	LEU	0	-0.038	-0.022	43.530	0.001	0.001	0.000	0.000	0.000	0.000
292	C	338	VAL	0	-0.043	-0.013	37.620	0.001	0.001	0.000	0.000	0.000	0.000
293	C	339	ILE	0	0.022	0.022	40.053	0.001	0.001	0.000	0.000	0.000	0.000
294	C	340	GLY	0	-0.014	-0.012	41.907	0.000	0.000	0.000	0.000	0.000	0.000
295	C	341	GLY	0	0.009	-0.006	40.007	0.000	0.000	0.000	0.000	0.000	0.000
296	C	342	ASN	0	-0.033	-0.035	40.894	0.003	0.003	0.000	0.000	0.000	0.000
297	C	343	GLN	0	0.075	0.036	38.091	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	344	ARG	1	0.931	0.971	37.630	-0.052	-0.052	0.000	0.000	0.000	0.000
299	C	345	LYS	1	0.828	0.872	38.267	-0.041	-0.041	0.000	0.000	0.000	0.000
300	C	346	ILE	0	0.020	0.025	34.227	0.001	0.001	0.000	0.000	0.000	0.000
301	C	347	LEU	0	0.017	0.024	32.524	0.002	0.002	0.000	0.000	0.000	0.000
302	C	348	GLN	0	-0.059	-0.010	33.476	0.001	0.001	0.000	0.000	0.000	0.000
303	C	349	TYR	0	-0.113	-0.086	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	350	SER	0	0.017	0.036	29.795	-0.001	-0.001	0.000	0.000	0.000	0.000
305	C	351	ARG	1	0.714	0.840	22.917	-0.093	-0.093	0.000	0.000	0.000	0.000
306	C	352	THR	0	-0.002	-0.004	22.732	0.004	0.004	0.000	0.000	0.000	0.000
307	C	353	TRP	0	-0.001	-0.010	20.444	-0.015	-0.015	0.000	0.000	0.000	0.000
308	C	354	TYR	0	0.025	-0.012	20.572	-0.013	-0.013	0.000	0.000	0.000	0.000
309	C	355	GLU	-1	-0.737	-0.853	25.904	0.072	0.072	0.000	0.000	0.000	0.000
310	C	356	SER	0	-0.013	-0.030	28.798	-0.006	-0.006	0.000	0.000	0.000	0.000
311	C	357	PHE	0	-0.026	-0.012	28.008	-0.005	-0.005	0.000	0.000	0.000	0.000
312	C	358	CYS	0	-0.011	0.010	29.131	-0.005	-0.005	0.000	0.000	0.000	0.000
313	C	359	GLY	0	0.055	0.021	30.933	-0.005	-0.005	0.000	0.000	0.000	0.000
314	C	360	PHE	0	-0.061	-0.048	32.466	-0.006	-0.006	0.000	0.000	0.000	0.000
315	C	361	LEU	0	0.001	0.007	31.055	-0.004	-0.004	0.000	0.000	0.000	0.000
316	C	362	LEU	0	-0.015	0.012	33.488	-0.004	-0.004	0.000	0.000	0.000	0.000
317	C	363	TYR	0	-0.010	-0.011	35.918	-0.005	-0.005	0.000	0.000	0.000	0.000
318	C	364	TYR	0	-0.073	-0.021	38.244	-0.003	-0.003	0.000	0.000	0.000	0.000
319	C	365	ILE	0	-0.011	-0.013	38.684	-0.004	-0.004	0.000	0.000	0.000	0.000
320	C	366	PRO	0	-0.008	0.033	37.175	0.003	0.003	0.000	0.000	0.000	0.000
321	C	367	SER	0	-0.051	-0.063	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	368	LEU	0	0.060	0.002	31.504	0.003	0.003	0.000	0.000	0.000	0.000
323	C	369	GLU	-1	-0.934	-0.932	34.008	0.059	0.059	0.000	0.000	0.000	0.000
324	C	370	LEU	0	-0.050	-0.027	36.132	0.001	0.001	0.000	0.000	0.000	0.000
325	C	371	SER	0	-0.021	-0.029	30.624	0.004	0.004	0.000	0.000	0.000	0.000
326	C	372	ALA	0	0.047	0.022	30.837	0.006	0.006	0.000	0.000	0.000	0.000
327	C	373	GLU	-1	-0.909	-0.959	31.520	0.071	0.071	0.000	0.000	0.000	0.000
328	C	374	TYR	0	-0.043	-0.044	31.885	0.002	0.002	0.000	0.000	0.000	0.000
329	C	375	LEU	0	0.029	0.035	24.827	0.002	0.002	0.000	0.000	0.000	0.000
330	C	376	GLN	0	-0.071	-0.038	28.401	0.006	0.006	0.000	0.000	0.000	0.000
331	C	377	MET	0	-0.005	-0.010	30.201	0.001	0.001	0.000	0.000	0.000	0.000
332	C	378	SER	0	-0.031	-0.044	28.386	-0.002	-0.002	0.000	0.000	0.000	0.000
333	C	379	LEU	0	-0.030	-0.008	23.725	0.004	0.004	0.000	0.000	0.000	0.000
334	C	380	GLU	-1	-0.967	-0.968	27.325	0.085	0.085	0.000	0.000	0.000	0.000
335	C	381	ALA	0	-0.074	-0.021	30.259	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	382	ASN	0	-0.088	-0.057	26.099	-0.002	-0.002	0.000	0.000	0.000	0.000
337	C	383	VAL	0	0.012	0.000	21.878	0.003	0.003	0.000	0.000	0.000	0.000
338	C	384	VAL	0	-0.010	-0.002	18.468	-0.005	-0.005	0.000	0.000	0.000	0.000
339	C	385	ASP	-1	-0.791	-0.861	16.918	0.229	0.229	0.000	0.000	0.000	0.000
340	C	386	ILE	0	-0.073	-0.050	12.931	0.018	0.018	0.000	0.000	0.000	0.000
341	C	387	THR	0	-0.119	-0.075	12.799	0.063	0.063	0.000	0.000	0.000	0.000
342	C	388	ASN	0	-0.069	-0.034	12.375	0.003	0.003	0.000	0.000	0.000	0.000
343	C	389	ASP	-1	-0.891	-0.953	8.274	0.571	0.571	0.000	0.000	0.000	0.000
344	C	390	TRP	0	-0.002	-0.011	11.417	-0.007	-0.007	0.000	0.000	0.000	0.000
345	C	391	GLU	-1	-0.685	-0.832	14.567	0.156	0.156	0.000	0.000	0.000	0.000
346	C	392	GLN	0	-0.019	-0.024	15.296	-0.014	-0.014	0.000	0.000	0.000	0.000
347	C	393	PRO	0	0.011	-0.008	13.695	-0.018	-0.018	0.000	0.000	0.000	0.000
348	C	394	CYS	0	-0.010	0.007	16.794	-0.024	-0.024	0.000	0.000	0.000	0.000
349	C	395	VAL	0	0.029	0.013	19.877	-0.015	-0.015	0.000	0.000	0.000	0.000
350	C	396	ASP	-1	-0.808	-0.842	18.884	0.201	0.201	0.000	0.000	0.000	0.000
351	C	397	ILE	0	-0.007	0.000	19.375	-0.011	-0.011	0.000	0.000	0.000	0.000
352	C	398	ILE	0	0.000	0.002	22.525	-0.010	-0.010	0.000	0.000	0.000	0.000
353	C	399	SER	0	-0.080	-0.059	23.600	-0.005	-0.005	0.000	0.000	0.000	0.000
354	C	400	GLY	0	0.023	0.019	25.565	-0.001	-0.001	0.000	0.000	0.000	0.000
355	C	401	LYS	1	0.745	0.875	20.232	-0.195	-0.195	0.000	0.000	0.000	0.000
356	C	402	ILE	0	0.076	0.023	21.080	0.017	0.017	0.000	0.000	0.000	0.000
357	C	403	HIS	0	0.017	0.006	19.505	0.006	0.006	0.000	0.000	0.000	0.000
358	C	404	SER	0	-0.063	-0.057	17.162	0.006	0.006	0.000	0.000	0.000	0.000
359	C	405	ILE	0	0.027	0.023	15.366	0.036	0.036	0.000	0.000	0.000	0.000
360	C	406	LEU	0	-0.014	0.004	13.782	0.019	0.019	0.000	0.000	0.000	0.000
361	C	407	PRO	0	0.009	-0.003	11.694	0.002	0.002	0.000	0.000	0.000	0.000
362	C	408	VAL	0	0.021	0.034	9.435	0.061	0.061	0.000	0.000	0.000	0.000
363	C	409	MET	0	0.024	0.006	9.207	-0.020	-0.020	0.000	0.000	0.000	0.000
364	C	410	GLU	-1	-0.963	-0.992	9.899	0.191	0.191	0.000	0.000	0.000	0.000
365	C	411	SER	0	-0.073	-0.033	5.355	0.079	0.079	0.000	0.000	0.000	0.000
366	C	412	LEU	0	-0.024	0.006	5.390	-0.144	-0.144	0.000	0.000	0.000	0.000
367	C	413	ASP	-1	-0.763	-0.871	7.883	0.011	0.011	0.000	0.000	0.000	0.000
368	C	414	SER	0	0.000	-0.012	9.980	0.008	0.008	0.000	0.000	0.000	0.000
369	C	415	CYS	0	-0.041	0.002	11.581	-0.002	-0.002	0.000	0.000	0.000	0.000
370	C	416	THR	0	0.027	-0.011	13.765	-0.002	-0.002	0.000	0.000	0.000	0.000
371	C	417	ALA	0	-0.019	0.029	12.522	0.000	0.000	0.000	0.000	0.000	0.000
372	C	418	ALA	0	0.035	0.015	14.632	-0.001	-0.001	0.000	0.000	0.000	0.000
373	C	419	PHE	0	0.017	-0.011	17.081	-0.005	-0.005	0.000	0.000	0.000	0.000
374	C	420	THR	0	0.016	-0.007	17.333	-0.004	-0.004	0.000	0.000	0.000	0.000
375	C	421	ALA	0	0.008	0.004	18.237	-0.002	-0.002	0.000	0.000	0.000	0.000
376	C	422	MET	0	-0.045	-0.012	20.020	-0.006	-0.006	0.000	0.000	0.000	0.000
377	C	423	ILE	0	0.027	0.014	22.456	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	424	CYS	0	-0.028	-0.012	21.706	0.000	0.000	0.000	0.000	0.000	0.000
379	C	425	GLU	-1	-0.846	-0.939	24.188	0.070	0.070	0.000	0.000	0.000	0.000
380	C	426	ALA	0	-0.018	-0.002	25.997	-0.004	-0.004	0.000	0.000	0.000	0.000
381	C	427	LYS	1	0.807	0.901	27.409	-0.060	-0.060	0.000	0.000	0.000	0.000
382	C	428	GLY	0	-0.031	0.006	28.793	-0.002	-0.002	0.000	0.000	0.000	0.000
383	C	429	LEU	0	-0.040	-0.023	25.505	0.001	0.001	0.000	0.000	0.000	0.000
384	C	430	ILE	0	-0.059	-0.029	21.856	0.009	0.009	0.000	0.000	0.000	0.000
385	C	431	GLU	-1	-0.904	-0.952	25.916	0.053	0.053	0.000	0.000	0.000	0.000
386	C	432	ASN	0	-0.038	-0.039	26.859	0.010	0.010	0.000	0.000	0.000	0.000
387	C	433	ILE	0	0.021	0.017	27.316	-0.004	-0.004	0.000	0.000	0.000	0.000
388	C	434	PHE	0	-0.067	-0.016	28.150	-0.004	-0.004	0.000	0.000	0.000	0.000
389	C	435	GLU	-1	-0.923	-0.962	30.082	0.038	0.038	0.000	0.000	0.000	0.000
390	C	436	GLY	0	-0.088	-0.038	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
391	C	451	LEU	0	-0.002	-0.020	30.122	-0.001	-0.001	0.000	0.000	0.000	0.000
392	C	452	GLU	-1	-0.960	-0.980	32.097	0.009	0.009	0.000	0.000	0.000	0.000
393	C	453	ASP	-1	-0.830	-0.923	26.304	0.015	0.015	0.000	0.000	0.000	0.000
394	C	454	LEU	0	-0.044	-0.024	25.280	0.004	0.004	0.000	0.000	0.000	0.000
395	C	455	PHE	0	0.003	0.020	17.446	0.006	0.006	0.000	0.000	0.000	0.000
396	C	456	SER	0	-0.036	-0.037	22.433	0.001	0.001	0.000	0.000	0.000	0.000
397	C	457	TYR	0	0.026	-0.003	22.400	-0.001	-0.001	0.000	0.000	0.000	0.000
398	C	458	ARG	1	0.853	0.938	23.662	-0.032	-0.032	0.000	0.000	0.000	0.000
399	C	459	ASN	0	-0.015	0.025	25.274	-0.008	-0.008	0.000	0.000	0.000	0.000
400	C	460	GLY	0	0.087	0.050	25.000	0.005	0.005	0.000	0.000	0.000	0.000
401	C	461	MET	0	0.013	0.002	16.703	-0.005	-0.005	0.000	0.000	0.000	0.000
402	C	462	ALA	0	0.031	0.024	19.991	0.005	0.005	0.000	0.000	0.000	0.000
403	C	463	SER	0	-0.025	-0.010	21.167	-0.004	-0.004	0.000	0.000	0.000	0.000
404	C	464	TYR	0	0.000	0.010	15.684	-0.014	-0.014	0.000	0.000	0.000	0.000
405	C	465	MET	0	0.022	0.031	14.167	-0.008	-0.008	0.000	0.000	0.000	0.000
406	C	466	LEU	0	0.005	0.007	17.414	-0.007	-0.007	0.000	0.000	0.000	0.000
407	C	467	ASN	0	-0.043	-0.048	19.801	-0.015	-0.015	0.000	0.000	0.000	0.000
408	C	468	SER	0	-0.021	-0.019	15.338	-0.009	-0.009	0.000	0.000	0.000	0.000
409	C	469	PHE	0	0.023	0.013	13.742	-0.014	-0.014	0.000	0.000	0.000	0.000
410	C	470	ALA	0	0.004	0.006	16.319	-0.013	-0.013	0.000	0.000	0.000	0.000
411	C	471	PHE	0	0.003	-0.009	17.560	-0.011	-0.011	0.000	0.000	0.000	0.000
412	C	472	GLU	-1	-0.868	-0.908	11.650	0.029	0.029	0.000	0.000	0.000	0.000
413	C	473	LEU	0	-0.014	-0.016	15.127	-0.018	-0.018	0.000	0.000	0.000	0.000
414	C	474	CYS	0	-0.062	-0.016	17.575	-0.007	-0.007	0.000	0.000	0.000	0.000
415	C	475	SER	0	0.025	0.003	15.937	-0.004	-0.004	0.000	0.000	0.000	0.000
416	C	476	LEU	0	-0.042	-0.002	14.182	-0.020	-0.020	0.000	0.000	0.000	0.000
417	C	477	GLY	0	-0.024	-0.025	16.531	-0.007	-0.007	0.000	0.000	0.000	0.000
418	C	478	ASP	-1	-0.856	-0.931	19.569	-0.031	-0.031	0.000	0.000	0.000	0.000
419	C	479	LYS	1	0.847	0.912	21.270	0.032	0.032	0.000	0.000	0.000	0.000
420	C	480	GLU	-1	-0.865	-0.948	24.206	-0.018	-0.018	0.000	0.000	0.000	0.000
421	C	481	LEU	0	-0.031	-0.009	18.869	0.005	0.005	0.000	0.000	0.000	0.000
422	C	482	TRP	0	0.000	0.006	21.629	0.007	0.007	0.000	0.000	0.000	0.000
423	C	483	PRO	0	-0.037	-0.023	24.145	0.003	0.003	0.000	0.000	0.000	0.000
424	C	484	VAL	0	0.030	0.034	21.775	0.003	0.003	0.000	0.000	0.000	0.000
425	C	485	ALA	0	0.002	0.004	21.323	0.005	0.005	0.000	0.000	0.000	0.000
426	C	486	ILE	0	0.004	-0.013	22.812	0.004	0.004	0.000	0.000	0.000	0.000
427	C	487	GLY	0	0.028	0.017	26.317	0.002	0.002	0.000	0.000	0.000	0.000
428	C	488	LEU	0	-0.018	0.002	20.887	0.003	0.003	0.000	0.000	0.000	0.000
429	C	489	ILE	0	0.012	0.004	23.026	0.004	0.004	0.000	0.000	0.000	0.000
430	C	490	ALA	0	-0.061	-0.036	25.967	0.002	0.002	0.000	0.000	0.000	0.000
431	C	491	LEU	0	-0.021	-0.018	28.221	0.001	0.001	0.000	0.000	0.000	0.000
432	C	492	SER	0	-0.026	0.014	26.108	0.005	0.005	0.000	0.000	0.000	0.000
433	C	493	ALA	0	0.042	0.031	27.622	-0.003	-0.003	0.000	0.000	0.000	0.000
434	C	494	THR	0	-0.030	-0.020	28.011	0.000	0.000	0.000	0.000	0.000	0.000
435	C	495	GLY	0	0.078	0.039	29.040	-0.001	-0.001	0.000	0.000	0.000	0.000
436	C	496	THR	0	-0.016	-0.014	30.578	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	497	ARG	1	0.874	0.937	32.856	-0.006	-0.006	0.000	0.000	0.000	0.000
438	C	498	SER	0	-0.001	-0.006	34.402	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	499	ALA	0	0.065	0.031	30.336	-0.002	-0.002	0.000	0.000	0.000	0.000
440	C	500	LYS	1	0.845	0.913	29.019	-0.023	-0.023	0.000	0.000	0.000	0.000
441	C	501	LYS	1	0.794	0.886	30.157	0.004	0.004	0.000	0.000	0.000	0.000
442	C	502	MET	0	-0.041	-0.020	31.039	-0.002	-0.002	0.000	0.000	0.000	0.000
443	C	503	VAL	0	0.075	0.039	24.970	-0.004	-0.004	0.000	0.000	0.000	0.000
444	C	504	ILE	0	0.014	0.001	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
445	C	505	ALA	0	-0.077	-0.047	28.900	-0.004	-0.004	0.000	0.000	0.000	0.000
446	C	506	GLU	-1	-0.957	-0.977	26.967	-0.024	-0.024	0.000	0.000	0.000	0.000
447	C	507	LEU	0	-0.015	-0.003	22.236	-0.006	-0.006	0.000	0.000	0.000	0.000
448	C	508	LEU	0	-0.006	-0.012	25.870	-0.005	-0.005	0.000	0.000	0.000	0.000
449	C	509	PRO	0	-0.038	-0.036	28.526	-0.002	-0.002	0.000	0.000	0.000	0.000
450	C	510	HIS	0	-0.063	-0.016	23.998	-0.008	-0.008	0.000	0.000	0.000	0.000
451	C	511	TYR	0	-0.008	0.004	24.794	-0.004	-0.004	0.000	0.000	0.000	0.000
452	C	512	PRO	0	-0.037	-0.014	23.302	0.000	0.000	0.000	0.000	0.000	0.000
453	C	513	PHE	0	-0.019	-0.014	26.571	0.002	0.002	0.000	0.000	0.000	0.000
454	C	514	VAL	0	-0.086	-0.052	29.436	-0.003	-0.003	0.000	0.000	0.000	0.000
455	C	515	THR	0	-0.062	-0.057	32.246	0.000	0.000	0.000	0.000	0.000	0.000
456	C	516	ASN	0	-0.086	-0.060	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
457	C	517	ASP	-1	-0.808	-0.920	35.122	-0.017	-0.017	0.000	0.000	0.000	0.000
458	C	518	ASP	-1	-0.727	-0.806	31.320	-0.025	-0.025	0.000	0.000	0.000	0.000
459	C	519	ILE	0	0.042	0.011	33.159	0.001	0.001	0.000	0.000	0.000	0.000
460	C	520	GLU	-1	-0.911	-0.951	35.303	-0.013	-0.013	0.000	0.000	0.000	0.000
461	C	521	TRP	0	0.020	0.023	27.733	0.001	0.001	0.000	0.000	0.000	0.000
462	C	522	MET	0	0.014	0.032	30.487	0.001	0.001	0.000	0.000	0.000	0.000
463	C	523	LEU	0	0.004	0.002	33.541	0.002	0.002	0.000	0.000	0.000	0.000
464	C	524	SER	0	-0.062	-0.037	35.450	0.002	0.002	0.000	0.000	0.000	0.000
465	C	525	ILE	0	0.091	0.045	30.721	0.002	0.002	0.000	0.000	0.000	0.000
466	C	526	CYS	0	-0.055	-0.032	34.757	0.001	0.001	0.000	0.000	0.000	0.000
467	C	527	VAL	0	-0.050	-0.018	36.600	0.001	0.001	0.000	0.000	0.000	0.000
468	C	528	GLU	-1	-0.902	-0.930	34.526	0.003	0.003	0.000	0.000	0.000	0.000
469	C	529	TRP	0	-0.030	-0.037	32.654	0.003	0.003	0.000	0.000	0.000	0.000
470	C	530	ARG	1	0.887	0.946	36.464	0.001	0.001	0.000	0.000	0.000	0.000
471	C	531	LEU	0	0.024	0.026	33.313	0.000	0.000	0.000	0.000	0.000	0.000
472	C	532	PRO	0	-0.020	-0.009	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
473	C	533	GLU	-1	-0.804	-0.901	36.891	-0.011	-0.011	0.000	0.000	0.000	0.000
474	C	534	ILE	0	0.094	0.048	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
475	C	535	ALA	0	0.028	0.015	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
476	C	536	LYS	1	0.926	0.967	37.941	0.016	0.016	0.000	0.000	0.000	0.000
477	C	537	GLU	-1	-0.909	-0.934	34.615	-0.027	-0.027	0.000	0.000	0.000	0.000
478	C	538	ILE	0	0.034	0.028	32.459	-0.002	-0.002	0.000	0.000	0.000	0.000
479	C	539	TYR	0	0.017	-0.004	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
480	C	540	THR	0	-0.078	-0.054	39.083	0.000	0.000	0.000	0.000	0.000	0.000
481	C	541	THR	0	-0.026	-0.013	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
482	C	542	LEU	0	-0.026	-0.001	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
483	C	543	GLY	0	-0.049	-0.010	38.513	0.000	0.000	0.000	0.000	0.000	0.000
484	C	544	ASN	0	-0.145	-0.080	38.315	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:47:ILE)