FMO DATABASE

FMODB ID: K93M3

Calculation Name: 3IKO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IKO

Chain ID: C

ChEMBL ID:

UniProt ID: P49687

Base Structure: X-ray

Registration Date: 2023-06-21

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	419
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7415406.509273
FMO2-HF: Nuclear repulsion	7246441.776914
FMO2-HF: Total energy	-168964.732359
FMO2-MP2: Total energy	-169460.256939

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:7:TYR)

Summations of interaction energy for fragment #1(C:7:TYR)

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.
-61.275	-65.973	33.53	-15.445	-13.386	-0.05

Interaction energy analysis for fragmet #1(C:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.044

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	9	THR	0	-0.030	-0.020	3.827	-3.187	-0.985	0.044	-0.614	-1.632	0.005
4	C	10	GLU	-1	-0.842	-0.895	2.484	-5.330	-3.071	1.526	-1.120	-2.665	-0.002
5	C	11	ARG	1	0.816	0.906	4.512	-1.159	-0.855	-0.001	-0.023	-0.280	0.000
6	C	12	PHE	0	-0.007	-0.015	6.268	-0.104	-0.104	0.000	0.000	0.000	0.000
7	C	13	THR	0	-0.040	-0.023	6.271	0.152	0.152	0.000	0.000	0.000	0.000
8	C	14	LYS	1	0.973	0.993	1.842	-15.022	-17.174	9.039	-3.296	-3.591	0.044
9	C	15	PHE	0	0.005	0.006	7.608	-0.045	-0.045	0.000	0.000	0.000	0.000
10	C	16	SER	0	-0.046	-0.037	10.750	-0.049	-0.049	0.000	0.000	0.000	0.000
11	C	17	ASP	-1	-0.816	-0.918	8.370	-0.087	-0.087	0.000	0.000	0.000	0.000
12	C	18	THR	0	0.021	-0.010	11.787	-0.007	-0.007	0.000	0.000	0.000	0.000
13	C	19	LEU	0	-0.061	-0.033	14.079	-0.015	-0.015	0.000	0.000	0.000	0.000
14	C	20	LYS	1	0.757	0.879	11.515	0.074	0.074	0.000	0.000	0.000	0.000
15	C	21	GLU	-1	-0.920	-0.959	14.884	0.001	0.001	0.000	0.000	0.000	0.000
16	C	22	PHE	0	0.058	0.027	17.635	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	23	LYS	1	0.843	0.930	19.874	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	24	ILE	0	-0.074	-0.052	19.608	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	25	GLU	-1	-0.936	-0.942	21.907	-0.021	-0.021	0.000	0.000	0.000	0.000
20	C	26	GLN	0	-0.078	-0.031	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	34	ASP	-1	-0.859	-0.943	24.198	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	35	PRO	0	0.046	0.016	23.024	0.000	0.000	0.000	0.000	0.000	0.000
23	C	36	PHE	0	0.023	0.005	21.940	0.003	0.003	0.000	0.000	0.000	0.000
24	C	37	ASN	0	-0.034	-0.021	19.570	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	38	ILE	0	0.030	0.018	17.244	0.003	0.003	0.000	0.000	0.000	0.000
26	C	39	ILE	0	-0.004	0.009	16.703	0.008	0.008	0.000	0.000	0.000	0.000
27	C	40	ARG	1	0.836	0.906	16.890	0.046	0.046	0.000	0.000	0.000	0.000
28	C	41	GLU	-1	-0.840	-0.896	13.533	0.045	0.045	0.000	0.000	0.000	0.000
29	C	42	PHE	0	-0.019	-0.019	12.407	0.020	0.020	0.000	0.000	0.000	0.000
30	C	43	ARG	1	0.815	0.902	12.550	0.150	0.150	0.000	0.000	0.000	0.000
31	C	44	SER	0	-0.011	0.005	11.719	-0.092	-0.092	0.000	0.000	0.000	0.000
32	C	45	ALA	0	0.004	0.001	8.117	-0.080	-0.080	0.000	0.000	0.000	0.000
33	C	46	ALA	0	-0.020	-0.012	7.521	-0.114	-0.114	0.000	0.000	0.000	0.000
34	C	47	GLY	0	0.058	0.022	9.081	-0.191	-0.191	0.000	0.000	0.000	0.000
35	C	48	GLN	0	-0.041	-0.029	4.009	0.679	0.890	-0.001	-0.013	-0.197	0.000
36	C	49	LEU	0	-0.042	-0.024	3.580	-1.391	-1.031	0.003	-0.075	-0.288	0.000
37	C	50	ALA	0	0.025	0.005	5.658	-0.229	-0.229	0.000	0.000	0.000	0.000
38	C	51	LEU	0	0.032	0.024	7.208	0.049	0.049	0.000	0.000	0.000	0.000
39	C	52	ASP	-1	-0.857	-0.880	1.549	-36.770	-44.743	22.921	-10.302	-4.646	-0.097
40	C	53	LEU	0	-0.101	-0.053	5.228	0.810	0.901	-0.001	-0.002	-0.087	0.000
41	C	54	ALA	0	-0.013	0.012	8.204	0.417	0.417	0.000	0.000	0.000	0.000
42	C	55	ASN	0	-0.095	-0.057	8.298	0.440	0.440	0.000	0.000	0.000	0.000
43	C	56	SER	0	-0.031	-0.033	8.690	0.191	0.191	0.000	0.000	0.000	0.000
44	C	57	GLY	0	0.007	0.011	8.925	-0.110	-0.110	0.000	0.000	0.000	0.000
45	C	58	ASP	-1	-0.838	-0.881	10.979	0.256	0.256	0.000	0.000	0.000	0.000
46	C	59	GLU	-1	-0.913	-0.964	13.582	-0.087	-0.087	0.000	0.000	0.000	0.000
47	C	60	SER	0	-0.080	-0.070	14.459	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	61	ASN	0	-0.032	-0.017	10.224	0.015	0.015	0.000	0.000	0.000	0.000
49	C	62	VAL	0	0.102	0.055	12.597	-0.110	-0.110	0.000	0.000	0.000	0.000
50	C	63	ILE	0	-0.052	-0.013	14.723	-0.033	-0.033	0.000	0.000	0.000	0.000
51	C	64	SER	0	0.003	-0.008	11.992	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.035	-0.026	10.706	0.022	0.022	0.000	0.000	0.000	0.000
53	C	66	LYS	1	0.978	0.979	11.733	0.163	0.163	0.000	0.000	0.000	0.000
54	C	67	ASP	-1	-0.817	-0.885	14.121	0.009	0.009	0.000	0.000	0.000	0.000
55	C	68	TRP	0	-0.003	-0.008	9.670	0.063	0.063	0.000	0.000	0.000	0.000
56	C	69	GLU	-1	-0.848	-0.917	11.937	-0.326	-0.326	0.000	0.000	0.000	0.000
57	C	70	LEU	0	-0.032	-0.012	13.826	0.038	0.038	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.721	-0.812	13.428	0.039	0.039	0.000	0.000	0.000	0.000
59	C	72	ALA	0	-0.001	-0.003	12.515	0.030	0.030	0.000	0.000	0.000	0.000
60	C	73	ARG	1	0.864	0.923	14.538	0.227	0.227	0.000	0.000	0.000	0.000
61	C	74	PHE	0	-0.001	-0.003	18.096	0.021	0.021	0.000	0.000	0.000	0.000
62	C	75	TRP	0	-0.020	-0.037	14.409	0.020	0.020	0.000	0.000	0.000	0.000
63	C	76	HIS	0	0.005	-0.015	18.296	0.006	0.006	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.006	0.016	19.875	0.009	0.009	0.000	0.000	0.000	0.000
65	C	78	VAL	0	-0.023	-0.020	21.243	0.009	0.009	0.000	0.000	0.000	0.000
66	C	79	GLU	-1	-0.816	-0.881	20.090	-0.076	-0.076	0.000	0.000	0.000	0.000
67	C	80	LEU	0	-0.018	-0.007	22.743	0.006	0.006	0.000	0.000	0.000	0.000
68	C	81	LEU	0	0.006	-0.002	25.518	0.004	0.004	0.000	0.000	0.000	0.000
69	C	82	LEU	0	0.007	0.007	24.639	0.005	0.005	0.000	0.000	0.000	0.000
70	C	83	VAL	0	-0.030	-0.013	25.279	0.003	0.003	0.000	0.000	0.000	0.000
71	C	84	PHE	0	-0.025	-0.017	27.980	0.002	0.002	0.000	0.000	0.000	0.000
72	C	85	ARG	1	0.768	0.853	30.078	0.026	0.026	0.000	0.000	0.000	0.000
73	C	86	ASN	0	-0.025	-0.017	30.046	0.003	0.003	0.000	0.000	0.000	0.000
74	C	87	ALA	0	-0.056	-0.021	30.365	0.001	0.001	0.000	0.000	0.000	0.000
75	C	88	ASP	-1	-0.868	-0.913	32.326	-0.025	-0.025	0.000	0.000	0.000	0.000
76	C	89	LEU	0	-0.032	-0.024	35.663	0.003	0.003	0.000	0.000	0.000	0.000
77	C	90	ASP	-1	-0.911	-0.945	38.512	-0.021	-0.021	0.000	0.000	0.000	0.000
78	C	91	LEU	0	-0.033	-0.011	38.364	0.000	0.000	0.000	0.000	0.000	0.000
79	C	92	ASP	-1	-0.923	-0.962	42.437	-0.020	-0.020	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.848	-0.897	45.400	-0.022	-0.022	0.000	0.000	0.000	0.000
81	C	94	MET	0	-0.045	-0.012	45.813	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	95	GLU	-1	-0.947	-0.970	48.653	-0.018	-0.018	0.000	0.000	0.000	0.000
83	C	96	LEU	0	-0.049	-0.029	49.181	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	97	HIS	0	0.009	0.006	53.377	0.002	0.002	0.000	0.000	0.000	0.000
85	C	98	PRO	0	0.004	-0.018	56.025	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	99	TYR	0	-0.037	-0.014	56.873	0.000	0.000	0.000	0.000	0.000	0.000
87	C	100	ASN	0	-0.036	-0.016	52.542	0.000	0.000	0.000	0.000	0.000	0.000
88	C	101	SER	0	-0.065	-0.066	50.925	0.001	0.001	0.000	0.000	0.000	0.000
89	C	102	ARG	1	0.842	0.895	49.581	0.027	0.027	0.000	0.000	0.000	0.000
90	C	103	GLY	0	0.043	0.025	46.461	0.000	0.000	0.000	0.000	0.000	0.000
91	C	104	LEU	0	-0.018	-0.008	45.803	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	105	PHE	0	0.000	0.005	47.244	0.000	0.000	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.934	-0.969	42.755	-0.039	-0.039	0.000	0.000	0.000	0.000
94	C	107	LYS	1	0.796	0.859	40.194	0.042	0.042	0.000	0.000	0.000	0.000
95	C	108	LYS	1	0.828	0.908	42.774	0.022	0.022	0.000	0.000	0.000	0.000
96	C	109	LEU	0	-0.007	0.017	42.984	0.001	0.001	0.000	0.000	0.000	0.000
97	C	110	MET	0	-0.068	-0.039	37.330	0.000	0.000	0.000	0.000	0.000	0.000
98	C	111	GLN	0	-0.017	-0.008	39.449	0.000	0.000	0.000	0.000	0.000	0.000
99	C	112	ASP	-1	-0.791	-0.899	41.576	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	113	ASN	0	-0.022	-0.007	41.666	0.002	0.002	0.000	0.000	0.000	0.000
101	C	114	LYS	1	0.882	0.904	37.780	0.021	0.021	0.000	0.000	0.000	0.000
102	C	115	GLN	0	-0.029	0.002	36.917	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	116	LEU	0	0.004	-0.003	36.815	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	117	TYR	0	0.025	0.008	32.961	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	118	GLN	0	0.021	0.008	32.697	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	119	ILE	0	-0.018	-0.002	32.124	-0.004	-0.004	0.000	0.000	0.000	0.000
107	C	120	TRP	0	0.059	0.023	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	121	ILE	0	0.016	0.012	28.320	-0.006	-0.006	0.000	0.000	0.000	0.000
109	C	122	VAL	0	-0.004	-0.003	28.178	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	123	MET	0	-0.043	-0.013	28.312	-0.005	-0.005	0.000	0.000	0.000	0.000
111	C	124	VAL	0	-0.023	-0.003	26.950	-0.007	-0.007	0.000	0.000	0.000	0.000
112	C	125	TRP	0	0.000	-0.010	21.109	-0.007	-0.007	0.000	0.000	0.000	0.000
113	C	126	LEU	0	-0.034	-0.016	24.172	-0.012	-0.012	0.000	0.000	0.000	0.000
114	C	127	LYS	1	0.858	0.970	25.678	0.065	0.065	0.000	0.000	0.000	0.000
115	C	128	GLU	-1	-0.831	-0.903	20.573	-0.159	-0.159	0.000	0.000	0.000	0.000
116	C	129	ASN	0	-0.101	-0.068	19.636	-0.041	-0.041	0.000	0.000	0.000	0.000
117	C	130	THR	0	-0.034	-0.017	22.117	0.001	0.001	0.000	0.000	0.000	0.000
118	C	131	TYR	0	-0.043	-0.019	22.268	-0.007	-0.007	0.000	0.000	0.000	0.000
119	C	132	VAL	0	-0.003	-0.012	24.441	0.017	0.017	0.000	0.000	0.000	0.000
120	C	133	MET	0	-0.053	-0.005	25.611	-0.012	-0.012	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.829	-0.898	26.466	-0.151	-0.151	0.000	0.000	0.000	0.000
122	C	135	ARG	1	0.859	0.918	27.933	0.118	0.118	0.000	0.000	0.000	0.000
123	C	136	PRO	0	-0.008	0.001	31.168	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	137	LYS	1	0.806	0.876	28.417	0.137	0.137	0.000	0.000	0.000	0.000
125	C	138	ASN	0	-0.082	-0.053	35.130	0.001	0.001	0.000	0.000	0.000	0.000
126	C	139	VAL	0	0.042	0.038	37.320	0.004	0.004	0.000	0.000	0.000	0.000
127	C	140	PRO	0	0.012	0.025	40.022	0.001	0.001	0.000	0.000	0.000	0.000
128	C	141	THR	0	-0.043	-0.046	43.769	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	142	SER	0	-0.017	-0.006	45.801	0.001	0.001	0.000	0.000	0.000	0.000
130	C	143	LYS	1	0.828	0.891	45.523	0.048	0.048	0.000	0.000	0.000	0.000
131	C	144	TRP	0	-0.074	-0.056	47.647	0.003	0.003	0.000	0.000	0.000	0.000
132	C	145	LEU	0	0.067	0.050	48.767	0.002	0.002	0.000	0.000	0.000	0.000
133	C	146	ASN	0	-0.078	-0.042	47.350	0.003	0.003	0.000	0.000	0.000	0.000
134	C	147	SER	0	0.029	-0.031	51.561	0.002	0.002	0.000	0.000	0.000	0.000
135	C	148	ILE	0	-0.064	-0.021	53.728	0.002	0.002	0.000	0.000	0.000	0.000
136	C	149	THR	0	-0.075	-0.043	53.484	0.002	0.002	0.000	0.000	0.000	0.000
137	C	150	SER	0	-0.076	-0.052	54.764	0.001	0.001	0.000	0.000	0.000	0.000
138	C	151	GLY	0	-0.053	-0.006	57.328	0.001	0.001	0.000	0.000	0.000	0.000
139	C	152	GLY	0	-0.013	-0.008	58.258	0.001	0.001	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.037	-0.021	53.680	0.001	0.001	0.000	0.000	0.000	0.000
141	C	154	LYS	1	0.909	0.961	58.353	0.023	0.023	0.000	0.000	0.000	0.000
142	C	155	SER	0	-0.057	-0.052	58.740	0.001	0.001	0.000	0.000	0.000	0.000
143	C	156	CYS	0	0.014	0.003	54.454	0.000	0.000	0.000	0.000	0.000	0.000
144	C	157	ASP	-1	-0.783	-0.829	53.608	-0.031	-0.031	0.000	0.000	0.000	0.000
145	C	158	LEU	0	0.077	0.015	48.006	0.000	0.000	0.000	0.000	0.000	0.000
146	C	159	ASP	-1	-0.857	-0.925	52.007	-0.032	-0.032	0.000	0.000	0.000	0.000
147	C	160	PHE	0	-0.034	-0.015	54.651	0.002	0.002	0.000	0.000	0.000	0.000
148	C	161	PRO	0	-0.015	-0.019	52.590	0.001	0.001	0.000	0.000	0.000	0.000
149	C	162	LEU	0	0.001	0.012	52.032	0.000	0.000	0.000	0.000	0.000	0.000
150	C	163	ARG	1	0.758	0.863	55.941	0.029	0.029	0.000	0.000	0.000	0.000
151	C	164	GLU	-1	-0.954	-0.985	58.939	-0.021	-0.021	0.000	0.000	0.000	0.000
152	C	165	ASN	0	-0.034	-0.026	58.184	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	166	THR	0	0.103	0.046	52.000	0.000	0.000	0.000	0.000	0.000	0.000
154	C	167	ASN	0	-0.077	-0.035	54.163	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	168	VAL	0	-0.022	-0.004	55.709	0.000	0.000	0.000	0.000	0.000	0.000
156	C	169	LEU	0	-0.019	0.016	50.019	0.000	0.000	0.000	0.000	0.000	0.000
157	C	170	ASP	-1	-0.823	-0.921	51.268	-0.034	-0.034	0.000	0.000	0.000	0.000
158	C	171	VAL	0	-0.046	-0.026	47.888	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	172	LYS	1	0.997	1.008	46.518	0.038	0.038	0.000	0.000	0.000	0.000
160	C	173	ASP	-1	-0.694	-0.806	45.623	-0.044	-0.044	0.000	0.000	0.000	0.000
161	C	174	LYS	1	0.800	0.891	45.877	0.031	0.031	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.931	-0.963	42.649	-0.047	-0.047	0.000	0.000	0.000	0.000
163	C	176	GLU	-1	-0.865	-0.959	41.440	-0.057	-0.057	0.000	0.000	0.000	0.000
164	C	177	ASP	-1	-0.777	-0.873	41.045	-0.052	-0.052	0.000	0.000	0.000	0.000
165	C	178	HIS	0	-0.091	-0.048	38.690	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	179	ILE	0	-0.036	-0.021	35.726	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	180	PHE	0	0.011	0.008	36.466	-0.005	-0.005	0.000	0.000	0.000	0.000
168	C	181	PHE	0	0.034	-0.006	37.356	-0.003	-0.003	0.000	0.000	0.000	0.000
169	C	182	LYS	1	0.855	0.919	31.977	0.085	0.085	0.000	0.000	0.000	0.000
170	C	183	TYR	0	0.046	0.021	29.562	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	184	ILE	0	-0.013	-0.001	33.067	-0.004	-0.004	0.000	0.000	0.000	0.000
172	C	185	TYR	0	0.021	-0.009	33.816	0.001	0.001	0.000	0.000	0.000	0.000
173	C	186	GLU	-1	-0.817	-0.903	29.554	-0.107	-0.107	0.000	0.000	0.000	0.000
174	C	187	LEU	0	0.002	0.009	29.637	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	188	ILE	0	-0.026	-0.017	31.201	0.000	0.000	0.000	0.000	0.000	0.000
176	C	189	LEU	0	-0.081	-0.029	30.436	0.002	0.002	0.000	0.000	0.000	0.000
177	C	190	ALA	0	0.045	0.010	26.917	0.000	0.000	0.000	0.000	0.000	0.000
178	C	191	GLY	0	-0.041	-0.019	28.261	-0.002	-0.002	0.000	0.000	0.000	0.000
179	C	192	ALA	0	0.032	0.040	29.129	0.003	0.003	0.000	0.000	0.000	0.000
180	C	193	ILE	0	-0.020	-0.028	31.046	0.003	0.003	0.000	0.000	0.000	0.000
181	C	194	ASP	-1	-0.892	-0.945	33.731	-0.071	-0.071	0.000	0.000	0.000	0.000
182	C	195	GLU	-1	-0.856	-0.939	29.316	-0.107	-0.107	0.000	0.000	0.000	0.000
183	C	196	ALA	0	0.010	0.008	33.614	0.002	0.002	0.000	0.000	0.000	0.000
184	C	197	LEU	0	0.015	-0.010	35.836	0.005	0.005	0.000	0.000	0.000	0.000
185	C	198	GLU	-1	-0.975	-0.967	34.590	-0.090	-0.090	0.000	0.000	0.000	0.000
186	C	199	GLU	-1	-0.767	-0.890	34.730	-0.086	-0.086	0.000	0.000	0.000	0.000
187	C	200	ALA	0	-0.030	0.004	37.640	0.004	0.004	0.000	0.000	0.000	0.000
188	C	201	LYS	1	0.806	0.886	39.963	0.068	0.068	0.000	0.000	0.000	0.000
189	C	202	LEU	0	-0.028	-0.024	37.230	0.003	0.003	0.000	0.000	0.000	0.000
190	C	203	SER	0	-0.036	-0.022	39.951	0.002	0.002	0.000	0.000	0.000	0.000
191	C	204	ASP	-1	-0.825	-0.915	41.884	-0.045	-0.045	0.000	0.000	0.000	0.000
192	C	205	ASN	0	0.007	0.014	42.476	0.006	0.006	0.000	0.000	0.000	0.000
193	C	206	ILE	0	0.030	0.015	45.006	0.000	0.000	0.000	0.000	0.000	0.000
194	C	207	SER	0	-0.011	-0.024	46.606	0.000	0.000	0.000	0.000	0.000	0.000
195	C	208	ILE	0	0.037	0.027	42.210	0.001	0.001	0.000	0.000	0.000	0.000
196	C	209	CYS	0	-0.008	0.008	42.757	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	210	MET	0	-0.035	-0.011	43.774	0.001	0.001	0.000	0.000	0.000	0.000
198	C	211	ILE	0	-0.015	0.001	44.808	0.001	0.001	0.000	0.000	0.000	0.000
199	C	212	LEU	0	0.033	0.009	39.373	0.001	0.001	0.000	0.000	0.000	0.000
200	C	213	CYS	0	-0.048	-0.029	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	214	GLY	0	-0.040	-0.012	44.399	0.001	0.001	0.000	0.000	0.000	0.000
202	C	215	ILE	0	0.012	-0.006	38.928	0.002	0.002	0.000	0.000	0.000	0.000
203	C	216	GLN	0	-0.015	-0.003	41.906	0.001	0.001	0.000	0.000	0.000	0.000
204	C	217	GLU	-1	-0.721	-0.860	43.935	-0.030	-0.030	0.000	0.000	0.000	0.000
205	C	218	TYR	0	-0.085	-0.054	46.458	0.000	0.000	0.000	0.000	0.000	0.000
206	C	219	LEU	0	0.081	0.038	44.936	0.001	0.001	0.000	0.000	0.000	0.000
207	C	220	ASN	0	-0.022	-0.042	49.239	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	221	PRO	0	0.046	0.045	49.184	0.001	0.001	0.000	0.000	0.000	0.000
209	C	222	VAL	0	-0.051	-0.021	51.089	0.001	0.001	0.000	0.000	0.000	0.000
210	C	223	ILE	0	-0.034	-0.014	54.065	0.001	0.001	0.000	0.000	0.000	0.000
211	C	224	ASP	-1	-0.703	-0.819	49.903	-0.028	-0.028	0.000	0.000	0.000	0.000
212	C	225	THR	0	0.001	-0.013	50.011	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	226	GLN	0	0.020	0.002	48.064	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	227	ILE	0	0.024	0.017	44.384	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	228	ALA	0	-0.041	-0.030	46.191	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	229	ASN	0	-0.094	-0.038	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
217	C	230	GLU	-1	-0.787	-0.867	41.033	-0.044	-0.044	0.000	0.000	0.000	0.000
218	C	231	PHE	0	-0.027	-0.006	42.789	-0.002	-0.002	0.000	0.000	0.000	0.000
219	C	232	ASN	0	0.012	0.003	46.012	0.001	0.001	0.000	0.000	0.000	0.000
220	C	233	THR	0	-0.043	-0.031	48.452	0.002	0.002	0.000	0.000	0.000	0.000
221	C	234	GLN	0	-0.037	-0.011	48.672	0.000	0.000	0.000	0.000	0.000	0.000
222	C	235	GLN	0	0.013	0.002	43.554	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	236	GLY	0	0.097	0.060	46.886	0.001	0.001	0.000	0.000	0.000	0.000
224	C	237	ILE	0	-0.067	-0.029	47.610	0.002	0.002	0.000	0.000	0.000	0.000
225	C	238	LYS	1	0.905	0.944	50.464	0.027	0.027	0.000	0.000	0.000	0.000
226	C	239	LYS	1	0.850	0.932	53.250	0.025	0.025	0.000	0.000	0.000	0.000
227	C	240	HIS	1	0.944	0.993	44.838	0.038	0.038	0.000	0.000	0.000	0.000
228	C	241	SER	0	0.028	0.007	49.604	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	242	LEU	0	-0.003	0.002	51.550	0.000	0.000	0.000	0.000	0.000	0.000
230	C	243	TRP	0	-0.023	0.007	43.261	0.001	0.001	0.000	0.000	0.000	0.000
231	C	244	ARG	1	0.883	0.932	45.088	0.030	0.030	0.000	0.000	0.000	0.000
232	C	245	ARG	1	0.767	0.863	48.810	0.026	0.026	0.000	0.000	0.000	0.000
233	C	246	THR	0	-0.050	-0.031	51.516	0.001	0.001	0.000	0.000	0.000	0.000
234	C	247	VAL	0	0.011	0.007	45.121	0.000	0.000	0.000	0.000	0.000	0.000
235	C	248	TYR	0	0.031	0.025	46.918	0.000	0.000	0.000	0.000	0.000	0.000
236	C	249	SER	0	-0.001	0.001	48.545	0.000	0.000	0.000	0.000	0.000	0.000
237	C	250	LEU	0	-0.007	0.003	48.250	0.001	0.001	0.000	0.000	0.000	0.000
238	C	251	SER	0	-0.061	-0.045	45.179	0.000	0.000	0.000	0.000	0.000	0.000
239	C	252	GLN	0	-0.051	-0.032	46.619	0.001	0.001	0.000	0.000	0.000	0.000
240	C	253	GLN	0	-0.053	-0.021	49.420	0.002	0.002	0.000	0.000	0.000	0.000
241	C	254	ALA	0	-0.004	-0.009	49.389	-0.002	-0.002	0.000	0.000	0.000	0.000
242	C	255	GLY	0	-0.035	-0.014	49.673	0.001	0.001	0.000	0.000	0.000	0.000
243	C	256	LEU	0	0.010	0.022	47.060	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	257	ASP	-1	-0.752	-0.864	41.520	-0.050	-0.050	0.000	0.000	0.000	0.000
245	C	258	PRO	0	-0.011	-0.004	40.909	0.000	0.000	0.000	0.000	0.000	0.000
246	C	259	TYR	0	0.071	0.034	34.825	-0.003	-0.003	0.000	0.000	0.000	0.000
247	C	260	GLU	-1	-0.806	-0.877	39.674	-0.045	-0.045	0.000	0.000	0.000	0.000
248	C	261	ARG	1	0.802	0.878	42.418	0.038	0.038	0.000	0.000	0.000	0.000
249	C	262	ALA	0	-0.020	0.002	38.487	0.002	0.002	0.000	0.000	0.000	0.000
250	C	263	ILE	0	0.019	0.016	38.017	0.000	0.000	0.000	0.000	0.000	0.000
251	C	264	TYR	0	-0.048	-0.056	39.900	0.000	0.000	0.000	0.000	0.000	0.000
252	C	265	SER	0	-0.009	-0.013	41.125	0.003	0.003	0.000	0.000	0.000	0.000
253	C	266	TYR	0	0.007	-0.006	33.933	0.002	0.002	0.000	0.000	0.000	0.000
254	C	267	LEU	0	-0.016	0.000	39.537	0.001	0.001	0.000	0.000	0.000	0.000
255	C	268	SER	0	-0.015	-0.012	41.758	0.003	0.003	0.000	0.000	0.000	0.000
256	C	269	GLY	0	-0.007	0.011	41.042	0.003	0.003	0.000	0.000	0.000	0.000
257	C	270	ALA	0	-0.057	-0.027	42.127	0.003	0.003	0.000	0.000	0.000	0.000
258	C	271	ILE	0	0.027	0.009	39.171	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	272	PRO	0	0.002	0.008	37.097	0.002	0.002	0.000	0.000	0.000	0.000
260	C	273	ASN	0	-0.006	-0.008	40.409	0.003	0.003	0.000	0.000	0.000	0.000
261	C	274	GLN	0	0.029	-0.012	40.225	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	275	GLU	-1	-0.871	-0.923	39.711	-0.038	-0.038	0.000	0.000	0.000	0.000
263	C	276	VAL	0	-0.014	0.001	35.956	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	277	LEU	0	-0.010	0.001	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
265	C	278	GLN	0	-0.019	0.008	35.435	0.002	0.002	0.000	0.000	0.000	0.000
266	C	279	TYR	0	-0.051	-0.025	32.195	0.002	0.002	0.000	0.000	0.000	0.000
267	C	280	SER	0	-0.056	-0.017	31.008	-0.007	-0.007	0.000	0.000	0.000	0.000
268	C	281	ASP	-1	-0.810	-0.916	26.710	-0.087	-0.087	0.000	0.000	0.000	0.000
269	C	282	TRP	0	-0.006	-0.022	26.632	0.000	0.000	0.000	0.000	0.000	0.000
270	C	283	GLU	-1	-0.779	-0.879	22.855	-0.099	-0.099	0.000	0.000	0.000	0.000
271	C	284	SER	0	0.009	0.009	27.242	0.006	0.006	0.000	0.000	0.000	0.000
272	C	285	ASP	-1	-0.761	-0.880	29.625	-0.036	-0.036	0.000	0.000	0.000	0.000
273	C	286	LEU	0	0.017	0.012	28.676	0.005	0.005	0.000	0.000	0.000	0.000
274	C	287	HIS	0	0.028	0.036	29.980	0.008	0.008	0.000	0.000	0.000	0.000
275	C	288	ILE	0	-0.005	-0.005	31.939	0.004	0.004	0.000	0.000	0.000	0.000
276	C	289	HIS	0	-0.035	-0.019	35.081	0.008	0.008	0.000	0.000	0.000	0.000
277	C	290	LEU	0	-0.011	-0.010	31.669	0.004	0.004	0.000	0.000	0.000	0.000
278	C	291	ASN	0	0.019	-0.001	35.663	0.001	0.001	0.000	0.000	0.000	0.000
279	C	292	GLN	0	-0.059	-0.024	37.161	0.003	0.003	0.000	0.000	0.000	0.000
280	C	293	ILE	0	-0.050	-0.014	38.447	0.003	0.003	0.000	0.000	0.000	0.000
281	C	294	LEU	0	0.042	0.024	36.632	0.002	0.002	0.000	0.000	0.000	0.000
282	C	295	GLN	0	-0.004	-0.011	40.057	0.001	0.001	0.000	0.000	0.000	0.000
283	C	296	THR	0	-0.102	-0.054	42.573	0.002	0.002	0.000	0.000	0.000	0.000
284	C	297	GLU	-1	-0.874	-0.946	42.710	-0.022	-0.022	0.000	0.000	0.000	0.000
285	C	298	ILE	0	0.002	0.004	41.563	0.001	0.001	0.000	0.000	0.000	0.000
286	C	299	GLU	-1	-0.760	-0.825	45.246	-0.026	-0.026	0.000	0.000	0.000	0.000
287	C	300	ASN	0	-0.061	-0.030	47.509	0.001	0.001	0.000	0.000	0.000	0.000
288	C	301	TYR	0	0.069	0.035	47.537	0.001	0.001	0.000	0.000	0.000	0.000
289	C	302	LEU	0	-0.019	-0.003	48.021	0.001	0.001	0.000	0.000	0.000	0.000
290	C	303	LEU	0	-0.051	-0.030	51.119	0.001	0.001	0.000	0.000	0.000	0.000
291	C	304	GLU	-1	-0.941	-0.966	50.912	-0.019	-0.019	0.000	0.000	0.000	0.000
292	C	305	ASN	0	-0.086	-0.055	51.384	0.001	0.001	0.000	0.000	0.000	0.000
293	C	306	ASN	0	-0.120	-0.061	54.629	0.000	0.000	0.000	0.000	0.000	0.000
294	C	307	GLN	0	-0.010	0.003	53.150	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	308	VAL	0	-0.032	-0.015	52.882	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	309	GLY	0	0.008	0.012	55.613	0.001	0.001	0.000	0.000	0.000	0.000
297	C	310	THR	0	0.044	-0.005	58.118	0.000	0.000	0.000	0.000	0.000	0.000
298	C	311	ASP	-1	-0.900	-0.940	60.261	-0.021	-0.021	0.000	0.000	0.000	0.000
299	C	312	GLU	-1	-0.773	-0.902	54.104	-0.027	-0.027	0.000	0.000	0.000	0.000
300	C	313	LEU	0	-0.037	-0.003	55.221	-0.001	-0.001	0.000	0.000	0.000	0.000
301	C	314	ILE	0	-0.038	-0.025	56.605	0.001	0.001	0.000	0.000	0.000	0.000
302	C	315	LEU	0	0.012	0.003	53.926	0.001	0.001	0.000	0.000	0.000	0.000
303	C	316	PRO	0	-0.033	-0.006	54.550	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	317	LEU	0	0.021	0.002	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
305	C	318	PRO	0	-0.036	-0.014	46.884	0.001	0.001	0.000	0.000	0.000	0.000
306	C	319	SER	0	0.086	0.038	48.063	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	320	HIS	0	-0.047	-0.016	46.727	0.000	0.000	0.000	0.000	0.000	0.000
308	C	321	ALA	0	0.070	0.044	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
309	C	322	LEU	0	-0.054	-0.023	41.307	0.002	0.002	0.000	0.000	0.000	0.000
310	C	323	THR	0	0.051	0.015	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
311	C	324	VAL	0	0.094	0.029	34.073	0.000	0.000	0.000	0.000	0.000	0.000
312	C	325	GLN	0	0.038	0.024	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	326	GLU	-1	-0.819	-0.891	37.311	-0.012	-0.012	0.000	0.000	0.000	0.000
314	C	327	VAL	0	-0.015	-0.005	34.642	0.000	0.000	0.000	0.000	0.000	0.000
315	C	328	LEU	0	0.025	0.014	30.726	-0.001	-0.001	0.000	0.000	0.000	0.000
316	C	329	ASN	0	-0.032	-0.025	34.344	0.001	0.001	0.000	0.000	0.000	0.000
317	C	330	ARG	1	0.813	0.898	36.828	0.018	0.018	0.000	0.000	0.000	0.000
318	C	331	VAL	0	0.020	0.013	31.860	0.001	0.001	0.000	0.000	0.000	0.000
319	C	332	ALA	0	0.025	0.010	32.311	-0.001	-0.001	0.000	0.000	0.000	0.000
320	C	333	SER	0	-0.094	-0.053	33.299	0.002	0.002	0.000	0.000	0.000	0.000
321	C	334	ARG	1	0.779	0.874	35.261	0.034	0.034	0.000	0.000	0.000	0.000
322	C	335	HIS	1	0.779	0.882	30.206	0.040	0.040	0.000	0.000	0.000	0.000
323	C	336	PRO	0	0.049	0.053	30.533	-0.002	-0.002	0.000	0.000	0.000	0.000
324	C	337	SER	0	0.049	0.016	28.190	-0.002	-0.002	0.000	0.000	0.000	0.000
325	C	338	GLU	-1	-0.837	-0.905	25.893	-0.050	-0.050	0.000	0.000	0.000	0.000
326	C	339	SER	0	-0.012	-0.019	25.726	-0.006	-0.006	0.000	0.000	0.000	0.000
327	C	340	GLU	-1	-0.926	-0.973	27.351	0.010	0.010	0.000	0.000	0.000	0.000
328	C	341	HIS	0	-0.033	-0.011	18.951	0.021	0.021	0.000	0.000	0.000	0.000
329	C	342	PRO	0	0.038	0.011	21.918	-0.008	-0.008	0.000	0.000	0.000	0.000
330	C	343	ILE	0	0.023	0.010	17.808	0.002	0.002	0.000	0.000	0.000	0.000
331	C	344	ARG	1	0.861	0.899	21.225	0.061	0.061	0.000	0.000	0.000	0.000
332	C	345	VAL	0	0.017	0.024	23.942	0.000	0.000	0.000	0.000	0.000	0.000
333	C	346	LEU	0	-0.023	0.007	21.430	0.000	0.000	0.000	0.000	0.000	0.000
334	C	347	MET	0	-0.006	0.001	20.275	0.000	0.000	0.000	0.000	0.000	0.000
335	C	348	ALA	0	0.016	0.010	24.817	-0.001	-0.001	0.000	0.000	0.000	0.000
336	C	349	SER	0	-0.029	-0.033	27.373	0.003	0.003	0.000	0.000	0.000	0.000
337	C	350	VAL	0	-0.013	0.006	24.156	0.003	0.003	0.000	0.000	0.000	0.000
338	C	351	ILE	0	0.000	0.006	27.633	0.000	0.000	0.000	0.000	0.000	0.000
339	C	352	LEU	0	-0.049	-0.029	29.919	0.001	0.001	0.000	0.000	0.000	0.000
340	C	353	ASP	-1	-0.831	-0.894	30.986	-0.013	-0.013	0.000	0.000	0.000	0.000
341	C	354	SER	0	-0.022	-0.001	31.941	0.002	0.002	0.000	0.000	0.000	0.000
342	C	355	LEU	0	0.004	-0.008	25.183	0.004	0.004	0.000	0.000	0.000	0.000
343	C	356	PRO	0	0.053	0.022	28.962	0.005	0.005	0.000	0.000	0.000	0.000
344	C	357	SER	0	-0.018	-0.019	30.512	0.004	0.004	0.000	0.000	0.000	0.000
345	C	358	VAL	0	0.007	0.007	27.415	0.004	0.004	0.000	0.000	0.000	0.000
346	C	359	ILE	0	-0.012	0.019	25.060	0.006	0.006	0.000	0.000	0.000	0.000
347	C	360	HIS	1	0.820	0.887	28.077	-0.022	-0.022	0.000	0.000	0.000	0.000
348	C	361	SER	0	-0.017	-0.002	31.099	0.005	0.005	0.000	0.000	0.000	0.000
349	C	362	SER	0	-0.024	-0.036	26.158	0.006	0.006	0.000	0.000	0.000	0.000
350	C	363	VAL	0	0.011	-0.007	26.625	0.009	0.009	0.000	0.000	0.000	0.000
351	C	364	GLU	-1	-0.893	-0.935	28.489	0.038	0.038	0.000	0.000	0.000	0.000
352	C	365	MET	0	-0.081	-0.033	28.606	0.000	0.000	0.000	0.000	0.000	0.000
353	C	366	LEU	0	-0.040	-0.012	24.955	0.010	0.010	0.000	0.000	0.000	0.000
354	C	367	LEU	0	-0.072	-0.024	29.044	0.002	0.002	0.000	0.000	0.000	0.000
355	C	378	ASP	-1	-0.915	-0.957	27.197	0.079	0.079	0.000	0.000	0.000	0.000
356	C	379	ILE	0	-0.041	-0.029	23.419	0.005	0.005	0.000	0.000	0.000	0.000
357	C	380	ILE	0	-0.032	-0.026	22.029	0.008	0.008	0.000	0.000	0.000	0.000
358	C	381	ASP	-1	-0.895	-0.941	21.218	0.167	0.167	0.000	0.000	0.000	0.000
359	C	382	LYS	1	0.875	0.940	19.418	-0.036	-0.036	0.000	0.000	0.000	0.000
360	C	383	PRO	0	0.008	-0.006	15.227	-0.015	-0.015	0.000	0.000	0.000	0.000
361	C	384	TYR	0	-0.041	-0.037	14.131	0.006	0.006	0.000	0.000	0.000	0.000
362	C	385	LEU	0	0.025	0.028	15.731	-0.016	-0.016	0.000	0.000	0.000	0.000
363	C	386	LEU	0	0.050	0.027	19.369	-0.010	-0.010	0.000	0.000	0.000	0.000
364	C	387	ARG	1	0.798	0.876	12.457	-0.126	-0.126	0.000	0.000	0.000	0.000
365	C	388	ILE	0	0.007	0.013	15.975	-0.010	-0.010	0.000	0.000	0.000	0.000
366	C	389	VAL	0	0.050	0.014	18.081	-0.008	-0.008	0.000	0.000	0.000	0.000
367	C	390	THR	0	-0.012	-0.012	18.883	-0.007	-0.007	0.000	0.000	0.000	0.000
368	C	391	HIS	0	-0.028	-0.014	14.833	-0.003	-0.003	0.000	0.000	0.000	0.000
369	C	392	LEU	0	0.021	0.020	18.675	-0.008	-0.008	0.000	0.000	0.000	0.000
370	C	393	ALA	0	0.010	0.004	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
371	C	394	ILE	0	-0.043	-0.013	20.070	-0.003	-0.003	0.000	0.000	0.000	0.000
372	C	395	CYS	0	-0.027	-0.015	19.760	-0.005	-0.005	0.000	0.000	0.000	0.000
373	C	396	LEU	0	0.008	0.000	22.559	-0.004	-0.004	0.000	0.000	0.000	0.000
374	C	397	ASP	-1	-0.765	-0.893	26.100	0.010	0.010	0.000	0.000	0.000	0.000
375	C	398	ILE	0	-0.043	-0.013	22.212	-0.001	-0.001	0.000	0.000	0.000	0.000
376	C	399	ILE	0	-0.049	-0.019	23.964	-0.003	-0.003	0.000	0.000	0.000	0.000
377	C	400	ASN	0	-0.028	-0.006	27.765	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	401	PRO	0	-0.003	0.010	30.462	0.003	0.003	0.000	0.000	0.000	0.000
379	C	402	GLY	0	-0.028	-0.018	31.575	-0.001	-0.001	0.000	0.000	0.000	0.000
380	C	403	SER	0	-0.061	-0.030	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
381	C	404	VAL	0	-0.047	-0.027	27.296	0.001	0.001	0.000	0.000	0.000	0.000
382	C	405	GLU	-1	-0.788	-0.876	30.574	0.028	0.028	0.000	0.000	0.000	0.000
383	C	406	GLU	-1	-0.803	-0.903	30.827	0.021	0.021	0.000	0.000	0.000	0.000
384	C	407	VAL	0	-0.004	0.003	30.623	0.003	0.003	0.000	0.000	0.000	0.000
385	C	408	ASP	-1	-0.780	-0.887	28.779	0.038	0.038	0.000	0.000	0.000	0.000
386	C	409	LYS	1	0.817	0.908	26.208	-0.012	-0.012	0.000	0.000	0.000	0.000
387	C	410	SER	0	0.008	-0.009	25.766	0.005	0.005	0.000	0.000	0.000	0.000
388	C	411	LYS	1	0.781	0.891	26.759	-0.033	-0.033	0.000	0.000	0.000	0.000
389	C	412	LEU	0	0.011	0.022	22.935	0.009	0.009	0.000	0.000	0.000	0.000
390	C	413	ILE	0	0.018	0.013	21.760	0.012	0.012	0.000	0.000	0.000	0.000
391	C	414	THR	0	-0.030	-0.025	22.007	0.006	0.006	0.000	0.000	0.000	0.000
392	C	415	THR	0	-0.008	-0.014	22.534	0.010	0.010	0.000	0.000	0.000	0.000
393	C	416	TYR	0	0.037	0.029	13.303	0.032	0.032	0.000	0.000	0.000	0.000
394	C	417	ILE	0	0.023	0.009	18.252	0.016	0.016	0.000	0.000	0.000	0.000
395	C	418	SER	0	-0.109	-0.068	19.330	0.010	0.010	0.000	0.000	0.000	0.000
396	C	419	LEU	0	0.048	0.016	16.860	0.019	0.019	0.000	0.000	0.000	0.000
397	C	420	LEU	0	0.000	0.004	13.401	0.037	0.037	0.000	0.000	0.000	0.000
398	C	421	LYS	1	0.908	0.962	14.890	-0.091	-0.091	0.000	0.000	0.000	0.000
399	C	422	LEU	0	-0.043	-0.015	15.994	0.010	0.010	0.000	0.000	0.000	0.000
400	C	423	GLN	0	-0.044	-0.025	10.915	0.149	0.149	0.000	0.000	0.000	0.000
401	C	424	GLY	0	0.001	0.007	11.144	0.008	0.008	0.000	0.000	0.000	0.000
402	C	425	LEU	0	0.008	0.007	9.036	-0.041	-0.041	0.000	0.000	0.000	0.000
403	C	426	TYR	0	-0.033	-0.041	13.041	-0.016	-0.016	0.000	0.000	0.000	0.000
404	C	427	GLU	-1	-0.960	-0.974	11.623	-0.192	-0.192	0.000	0.000	0.000	0.000
405	C	428	ASN	0	0.030	0.009	11.776	0.005	0.005	0.000	0.000	0.000	0.000
406	C	429	ILE	0	0.000	0.005	15.289	0.014	0.014	0.000	0.000	0.000	0.000
407	C	430	PRO	0	0.012	-0.010	18.357	0.004	0.004	0.000	0.000	0.000	0.000
408	C	431	ILE	0	-0.024	0.012	15.722	0.000	0.000	0.000	0.000	0.000	0.000
409	C	432	TYR	0	0.021	-0.026	14.120	0.002	0.002	0.000	0.000	0.000	0.000
410	C	433	ALA	0	0.019	0.015	19.948	0.002	0.002	0.000	0.000	0.000	0.000
411	C	434	THR	0	-0.074	-0.031	22.401	-0.004	-0.004	0.000	0.000	0.000	0.000
412	C	435	PHE	0	0.008	-0.005	21.136	-0.002	-0.002	0.000	0.000	0.000	0.000
413	C	436	LEU	0	0.008	0.016	26.252	0.000	0.000	0.000	0.000	0.000	0.000
414	C	437	ASN	0	-0.002	-0.005	28.855	-0.002	-0.002	0.000	0.000	0.000	0.000
415	C	438	GLU	-1	-0.896	-0.950	29.047	0.034	0.034	0.000	0.000	0.000	0.000
416	C	439	SER	0	-0.006	-0.001	26.628	0.003	0.003	0.000	0.000	0.000	0.000
417	C	440	ASP	-1	-0.931	-0.962	27.898	0.023	0.023	0.000	0.000	0.000	0.000
418	C	441	CYS	0	-0.114	-0.048	29.884	0.000	0.000	0.000	0.000	0.000	0.000
419	C	442	LEU	0	-0.078	-0.034	23.550	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:TYR)