FMO DATABASE

FMODB ID: QY1JY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7404152.739213
FMO2-HF: Nuclear repulsion	7235190.826795
FMO2-HF: Total energy	-168961.912418
FMO2-MP2: Total energy	-169457.99038

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.
-48.902	-44.902	13.361	-8.775	-8.583	-0.053

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 : -0.020 / q_NPA : -0.039

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	-0.136	-0.054	3.813	-3.682	-1.545	0.019	-0.767	-1.388	0.004
4	C	10	GLU	-1	-0.797	-0.858	2.970	-5.092	-2.998	0.230	-0.716	-1.608	-0.001
5	C	11	ARG	1	0.932	0.941	4.937	-1.460	-1.460	0.000	0.000	0.000	0.000
6	C	12	PHE	0	-0.001	0.004	6.440	-0.113	-0.113	0.000	0.000	0.000	0.000
7	C	13	THR	0	-0.071	-0.052	6.224	0.134	0.134	0.000	0.000	0.000	0.000
8	C	14	LYS	1	0.980	1.002	2.615	-7.082	-4.656	0.301	-1.224	-1.504	0.017
9	C	15	PHE	0	0.009	0.008	8.334	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	16	SER	0	-0.032	-0.031	11.381	-0.021	-0.021	0.000	0.000	0.000	0.000
11	C	17	ASP	-1	-0.815	-0.923	8.885	-0.277	-0.277	0.000	0.000	0.000	0.000
12	C	18	THR	0	-0.030	-0.014	11.918	0.006	0.006	0.000	0.000	0.000	0.000
13	C	19	LEU	0	-0.035	-0.033	14.197	0.002	0.002	0.000	0.000	0.000	0.000
14	C	20	LYS	1	0.776	0.893	12.019	0.178	0.178	0.000	0.000	0.000	0.000
15	C	21	GLU	-1	-0.917	-0.972	14.863	-0.107	-0.107	0.000	0.000	0.000	0.000
16	C	22	PHE	0	0.040	0.051	17.869	0.004	0.004	0.000	0.000	0.000	0.000
17	C	23	LYS	1	0.851	0.940	20.511	0.036	0.036	0.000	0.000	0.000	0.000
18	C	24	ILE	0	-0.068	-0.065	19.672	0.006	0.006	0.000	0.000	0.000	0.000
19	C	25	GLU	-1	-0.910	-0.934	22.188	-0.076	-0.076	0.000	0.000	0.000	0.000
20	C	26	GLN	0	-0.077	-0.026	24.099	0.000	0.000	0.000	0.000	0.000	0.000
21	C	34	ASP	-1	-0.870	-0.944	24.906	-0.069	-0.069	0.000	0.000	0.000	0.000
22	C	35	PRO	0	0.028	0.002	23.295	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	36	PHE	0	-0.007	-0.016	22.254	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	37	ASN	0	0.012	0.007	19.520	-0.019	-0.019	0.000	0.000	0.000	0.000
25	C	38	ILE	0	0.040	0.041	17.324	-0.010	-0.010	0.000	0.000	0.000	0.000
26	C	39	ILE	0	0.064	0.030	16.851	-0.008	-0.008	0.000	0.000	0.000	0.000
27	C	40	ARG	1	0.854	0.925	17.328	0.104	0.104	0.000	0.000	0.000	0.000
28	C	41	GLU	-1	-0.853	-0.930	13.639	-0.152	-0.152	0.000	0.000	0.000	0.000
29	C	42	PHE	0	-0.078	-0.048	13.066	-0.013	-0.013	0.000	0.000	0.000	0.000
30	C	43	ARG	1	0.827	0.912	13.048	0.210	0.210	0.000	0.000	0.000	0.000
31	C	44	SER	0	-0.002	-0.002	12.398	-0.083	-0.083	0.000	0.000	0.000	0.000
32	C	45	ALA	0	-0.004	0.003	8.938	-0.109	-0.109	0.000	0.000	0.000	0.000
33	C	46	ALA	0	0.006	-0.005	8.098	-0.166	-0.166	0.000	0.000	0.000	0.000
34	C	47	GLY	0	0.020	0.007	9.689	-0.126	-0.126	0.000	0.000	0.000	0.000
35	C	48	GLN	0	-0.036	-0.022	4.606	0.554	0.694	-0.001	-0.003	-0.135	0.000
36	C	49	LEU	0	-0.075	-0.046	3.978	-1.048	-0.823	0.000	-0.030	-0.193	0.000
37	C	50	ALA	0	0.003	-0.007	6.036	-0.336	-0.336	0.000	0.000	0.000	0.000
38	C	51	LEU	0	0.030	0.024	7.106	0.121	0.121	0.000	0.000	0.000	0.000
39	C	52	ASP	-1	-0.878	-0.903	1.677	-31.702	-34.724	12.812	-6.035	-3.755	-0.073
40	C	53	LEU	0	-0.088	-0.054	5.407	0.962	0.962	0.000	0.000	0.000	0.000
41	C	54	ALA	0	-0.022	0.007	7.946	0.425	0.425	0.000	0.000	0.000	0.000
42	C	55	ASN	0	-0.070	-0.053	8.199	0.461	0.461	0.000	0.000	0.000	0.000
43	C	56	SER	0	-0.046	-0.010	8.883	0.252	0.252	0.000	0.000	0.000	0.000
44	C	57	GLY	0	0.008	-0.013	8.956	-0.128	-0.128	0.000	0.000	0.000	0.000
45	C	58	ASP	-1	-0.835	-0.870	11.090	0.317	0.317	0.000	0.000	0.000	0.000
46	C	59	GLU	-1	-0.917	-0.954	13.533	-0.054	-0.054	0.000	0.000	0.000	0.000
47	C	60	SER	0	-0.075	-0.073	14.251	0.015	0.015	0.000	0.000	0.000	0.000
48	C	61	ASN	0	-0.068	-0.050	10.446	0.023	0.023	0.000	0.000	0.000	0.000
49	C	62	VAL	0	0.103	0.043	12.812	-0.101	-0.101	0.000	0.000	0.000	0.000
50	C	63	ILE	0	-0.042	-0.027	14.933	-0.049	-0.049	0.000	0.000	0.000	0.000
51	C	64	SER	0	0.004	0.002	12.255	0.034	0.034	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.025	0.001	11.108	0.002	0.002	0.000	0.000	0.000	0.000
53	C	66	LYS	1	1.043	1.028	12.103	0.099	0.099	0.000	0.000	0.000	0.000
54	C	67	ASP	-1	-0.840	-0.901	14.709	0.026	0.026	0.000	0.000	0.000	0.000
55	C	68	TRP	0	-0.047	-0.023	9.754	0.068	0.068	0.000	0.000	0.000	0.000
56	C	69	GLU	-1	-0.895	-0.941	12.429	-0.405	-0.405	0.000	0.000	0.000	0.000
57	C	70	LEU	0	-0.030	-0.025	14.076	0.036	0.036	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.750	-0.845	13.737	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	72	ALA	0	0.014	-0.003	13.035	0.023	0.023	0.000	0.000	0.000	0.000
60	C	73	ARG	1	0.926	0.956	14.992	0.234	0.234	0.000	0.000	0.000	0.000
61	C	74	PHE	0	-0.003	-0.010	18.349	0.021	0.021	0.000	0.000	0.000	0.000
62	C	75	TRP	0	-0.008	-0.017	14.843	0.027	0.027	0.000	0.000	0.000	0.000
63	C	76	HIS	0	-0.018	-0.005	18.685	0.007	0.007	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.010	0.010	20.204	0.013	0.013	0.000	0.000	0.000	0.000
65	C	78	VAL	0	0.000	-0.015	21.783	0.011	0.011	0.000	0.000	0.000	0.000
66	C	79	GLU	-1	-0.852	-0.910	21.011	-0.137	-0.137	0.000	0.000	0.000	0.000
67	C	80	LEU	0	-0.044	-0.024	23.403	0.009	0.009	0.000	0.000	0.000	0.000
68	C	81	LEU	0	0.023	0.001	25.919	0.006	0.006	0.000	0.000	0.000	0.000
69	C	82	LEU	0	-0.011	0.005	25.415	0.007	0.007	0.000	0.000	0.000	0.000
70	C	83	VAL	0	-0.023	-0.004	25.964	0.004	0.004	0.000	0.000	0.000	0.000
71	C	84	PHE	0	-0.002	0.002	28.716	0.004	0.004	0.000	0.000	0.000	0.000
72	C	85	ARG	1	0.777	0.877	30.617	0.046	0.046	0.000	0.000	0.000	0.000
73	C	86	ASN	0	-0.009	-0.024	30.695	0.004	0.004	0.000	0.000	0.000	0.000
74	C	87	ALA	0	-0.084	-0.033	30.588	0.002	0.002	0.000	0.000	0.000	0.000
75	C	88	ASP	-1	-0.881	-0.917	32.607	-0.043	-0.043	0.000	0.000	0.000	0.000
76	C	89	LEU	0	-0.028	-0.017	35.974	0.003	0.003	0.000	0.000	0.000	0.000
77	C	90	ASP	-1	-0.917	-0.962	38.818	-0.036	-0.036	0.000	0.000	0.000	0.000
78	C	91	LEU	0	-0.046	-0.011	38.678	0.001	0.001	0.000	0.000	0.000	0.000
79	C	92	ASP	-1	-0.916	-0.964	42.747	-0.033	-0.033	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.845	-0.891	45.471	-0.034	-0.034	0.000	0.000	0.000	0.000
81	C	94	MET	0	-0.047	-0.018	45.957	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	95	GLU	-1	-0.961	-0.974	49.138	-0.027	-0.027	0.000	0.000	0.000	0.000
83	C	96	LEU	0	-0.064	-0.023	49.574	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	97	HIS	0	0.014	0.003	53.698	0.002	0.002	0.000	0.000	0.000	0.000
85	C	98	PRO	0	0.023	-0.010	56.122	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	99	TYR	0	-0.058	-0.025	56.950	0.000	0.000	0.000	0.000	0.000	0.000
87	C	100	ASN	0	-0.030	-0.013	52.840	0.000	0.000	0.000	0.000	0.000	0.000
88	C	101	SER	0	-0.069	-0.080	51.228	0.001	0.001	0.000	0.000	0.000	0.000
89	C	102	ARG	1	0.850	0.900	49.985	0.036	0.036	0.000	0.000	0.000	0.000
90	C	103	GLY	0	0.009	0.005	46.996	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	104	LEU	0	-0.001	0.000	46.343	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	105	PHE	0	-0.008	-0.002	47.506	0.000	0.000	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.937	-0.954	43.054	-0.052	-0.052	0.000	0.000	0.000	0.000
94	C	107	LYS	1	0.810	0.878	40.840	0.058	0.058	0.000	0.000	0.000	0.000
95	C	108	LYS	1	0.816	0.895	43.302	0.032	0.032	0.000	0.000	0.000	0.000
96	C	109	LEU	0	-0.008	0.013	43.575	0.000	0.000	0.000	0.000	0.000	0.000
97	C	110	MET	0	-0.071	-0.049	37.974	0.001	0.001	0.000	0.000	0.000	0.000
98	C	111	GLN	0	-0.045	-0.016	40.124	0.000	0.000	0.000	0.000	0.000	0.000
99	C	112	ASP	-1	-0.798	-0.911	41.605	-0.036	-0.036	0.000	0.000	0.000	0.000
100	C	113	ASN	0	-0.035	-0.012	42.136	0.002	0.002	0.000	0.000	0.000	0.000
101	C	114	LYS	1	0.904	0.919	37.985	0.037	0.037	0.000	0.000	0.000	0.000
102	C	115	GLN	0	-0.036	-0.014	37.442	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	116	LEU	0	0.015	0.010	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	117	TYR	0	0.047	0.022	33.617	-0.005	-0.005	0.000	0.000	0.000	0.000
105	C	118	GLN	0	0.042	0.022	33.312	-0.005	-0.005	0.000	0.000	0.000	0.000
106	C	119	ILE	0	-0.008	0.000	32.554	-0.005	-0.005	0.000	0.000	0.000	0.000
107	C	120	TRP	0	0.048	0.021	33.134	-0.005	-0.005	0.000	0.000	0.000	0.000
108	C	121	ILE	0	0.013	0.007	28.763	-0.007	-0.007	0.000	0.000	0.000	0.000
109	C	122	VAL	0	-0.006	-0.010	28.630	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	123	MET	0	-0.046	-0.010	28.579	-0.006	-0.006	0.000	0.000	0.000	0.000
111	C	124	VAL	0	-0.038	-0.013	27.369	-0.007	-0.007	0.000	0.000	0.000	0.000
112	C	125	TRP	0	0.028	0.011	21.398	-0.007	-0.007	0.000	0.000	0.000	0.000
113	C	126	LEU	0	-0.052	-0.027	24.754	-0.013	-0.013	0.000	0.000	0.000	0.000
114	C	127	LYS	1	0.854	0.964	26.007	0.085	0.085	0.000	0.000	0.000	0.000
115	C	128	GLU	-1	-0.849	-0.915	21.153	-0.208	-0.208	0.000	0.000	0.000	0.000
116	C	129	ASN	0	-0.136	-0.073	19.966	-0.046	-0.046	0.000	0.000	0.000	0.000
117	C	130	THR	0	-0.018	-0.010	22.341	0.006	0.006	0.000	0.000	0.000	0.000
118	C	131	TYR	0	-0.037	-0.017	22.201	-0.008	-0.008	0.000	0.000	0.000	0.000
119	C	132	VAL	0	-0.002	-0.009	24.500	0.019	0.019	0.000	0.000	0.000	0.000
120	C	133	MET	0	-0.058	-0.012	25.744	-0.011	-0.011	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.829	-0.888	26.341	-0.173	-0.173	0.000	0.000	0.000	0.000
122	C	135	ARG	1	0.859	0.928	27.946	0.139	0.139	0.000	0.000	0.000	0.000
123	C	136	PRO	0	0.010	0.009	31.138	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	137	LYS	1	0.794	0.872	28.162	0.156	0.156	0.000	0.000	0.000	0.000
125	C	138	ASN	0	-0.086	-0.057	34.687	0.003	0.003	0.000	0.000	0.000	0.000
126	C	139	VAL	0	0.051	0.041	37.315	0.004	0.004	0.000	0.000	0.000	0.000
127	C	140	PRO	0	-0.007	0.009	39.937	0.000	0.000	0.000	0.000	0.000	0.000
128	C	141	THR	0	-0.040	-0.034	43.783	0.000	0.000	0.000	0.000	0.000	0.000
129	C	142	SER	0	-0.017	-0.001	45.679	0.000	0.000	0.000	0.000	0.000	0.000
130	C	143	LYS	1	0.839	0.900	45.582	0.056	0.056	0.000	0.000	0.000	0.000
131	C	144	TRP	0	-0.071	-0.057	47.828	0.003	0.003	0.000	0.000	0.000	0.000
132	C	145	LEU	0	0.071	0.053	49.074	0.003	0.003	0.000	0.000	0.000	0.000
133	C	146	ASN	0	-0.025	-0.013	47.669	0.003	0.003	0.000	0.000	0.000	0.000
134	C	147	SER	0	0.024	-0.030	51.815	0.003	0.003	0.000	0.000	0.000	0.000
135	C	148	ILE	0	-0.055	-0.023	53.771	0.002	0.002	0.000	0.000	0.000	0.000
136	C	149	THR	0	-0.090	-0.061	53.673	0.002	0.002	0.000	0.000	0.000	0.000
137	C	150	SER	0	-0.083	-0.032	55.155	0.002	0.002	0.000	0.000	0.000	0.000
138	C	151	GLY	0	-0.034	-0.004	57.569	0.002	0.002	0.000	0.000	0.000	0.000
139	C	152	GLY	0	0.004	-0.012	59.484	0.001	0.001	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.040	-0.009	53.848	0.001	0.001	0.000	0.000	0.000	0.000
141	C	154	LYS	1	0.895	0.958	58.576	0.026	0.026	0.000	0.000	0.000	0.000
142	C	155	SER	0	-0.046	-0.057	58.810	0.000	0.000	0.000	0.000	0.000	0.000
143	C	156	CYS	0	-0.004	-0.001	54.515	0.000	0.000	0.000	0.000	0.000	0.000
144	C	157	ASP	-1	-0.758	-0.807	53.773	-0.037	-0.037	0.000	0.000	0.000	0.000
145	C	158	LEU	0	0.087	0.013	48.279	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	ASP	-1	-0.860	-0.926	52.198	-0.038	-0.038	0.000	0.000	0.000	0.000
147	C	160	PHE	0	-0.051	-0.034	54.945	0.002	0.002	0.000	0.000	0.000	0.000
148	C	161	PRO	0	-0.006	-0.014	52.663	0.002	0.002	0.000	0.000	0.000	0.000
149	C	162	LEU	0	-0.030	0.001	52.132	0.001	0.001	0.000	0.000	0.000	0.000
150	C	163	ARG	1	0.756	0.856	55.834	0.034	0.034	0.000	0.000	0.000	0.000
151	C	164	GLU	-1	-0.971	-0.989	58.781	-0.025	-0.025	0.000	0.000	0.000	0.000
152	C	165	ASN	0	-0.038	-0.042	58.388	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	166	THR	0	0.150	0.074	51.882	0.000	0.000	0.000	0.000	0.000	0.000
154	C	167	ASN	0	-0.086	-0.031	54.459	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	168	VAL	0	-0.020	-0.005	55.795	0.000	0.000	0.000	0.000	0.000	0.000
156	C	169	LEU	0	0.003	0.027	49.959	0.000	0.000	0.000	0.000	0.000	0.000
157	C	170	ASP	-1	-0.842	-0.926	51.122	-0.039	-0.039	0.000	0.000	0.000	0.000
158	C	171	VAL	0	-0.021	-0.018	47.749	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	172	LYS	1	1.018	1.009	46.618	0.043	0.043	0.000	0.000	0.000	0.000
160	C	173	ASP	-1	-0.720	-0.813	45.788	-0.050	-0.050	0.000	0.000	0.000	0.000
161	C	174	LYS	1	0.796	0.885	45.689	0.035	0.035	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.944	-0.982	42.978	-0.052	-0.052	0.000	0.000	0.000	0.000
163	C	176	GLU	-1	-0.893	-0.962	41.514	-0.065	-0.065	0.000	0.000	0.000	0.000
164	C	177	ASP	-1	-0.817	-0.886	41.220	-0.059	-0.059	0.000	0.000	0.000	0.000
165	C	178	HIS	0	-0.078	-0.041	38.737	-0.005	-0.005	0.000	0.000	0.000	0.000
166	C	179	ILE	0	-0.029	-0.018	35.832	-0.004	-0.004	0.000	0.000	0.000	0.000
167	C	180	PHE	0	0.028	0.013	36.590	-0.006	-0.006	0.000	0.000	0.000	0.000
168	C	181	PHE	0	0.035	0.005	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	182	LYS	1	0.927	0.977	32.147	0.091	0.091	0.000	0.000	0.000	0.000
170	C	183	TYR	0	0.042	0.012	29.909	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	184	ILE	0	-0.027	-0.011	33.321	-0.005	-0.005	0.000	0.000	0.000	0.000
172	C	185	TYR	0	0.026	-0.008	34.209	0.000	0.000	0.000	0.000	0.000	0.000
173	C	186	GLU	-1	-0.863	-0.947	29.569	-0.123	-0.123	0.000	0.000	0.000	0.000
174	C	187	LEU	0	0.005	0.003	29.873	-0.007	-0.007	0.000	0.000	0.000	0.000
175	C	188	ILE	0	-0.036	-0.019	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	189	LEU	0	-0.089	-0.034	30.797	0.001	0.001	0.000	0.000	0.000	0.000
177	C	190	ALA	0	0.048	0.010	27.248	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	191	GLY	0	-0.026	-0.004	28.289	-0.006	-0.006	0.000	0.000	0.000	0.000
179	C	192	ALA	0	0.031	0.040	29.435	0.003	0.003	0.000	0.000	0.000	0.000
180	C	193	ILE	0	-0.012	-0.030	31.296	0.005	0.005	0.000	0.000	0.000	0.000
181	C	194	ASP	-1	-0.893	-0.940	33.621	-0.091	-0.091	0.000	0.000	0.000	0.000
182	C	195	GLU	-1	-0.864	-0.937	29.247	-0.133	-0.133	0.000	0.000	0.000	0.000
183	C	196	ALA	0	0.006	0.016	33.513	0.005	0.005	0.000	0.000	0.000	0.000
184	C	197	LEU	0	0.010	-0.011	35.891	0.006	0.006	0.000	0.000	0.000	0.000
185	C	198	GLU	-1	-1.000	-1.004	34.220	-0.109	-0.109	0.000	0.000	0.000	0.000
186	C	199	GLU	-1	-0.792	-0.919	34.709	-0.100	-0.100	0.000	0.000	0.000	0.000
187	C	200	ALA	0	-0.013	0.013	37.559	0.005	0.005	0.000	0.000	0.000	0.000
188	C	201	LYS	1	0.821	0.906	39.905	0.084	0.084	0.000	0.000	0.000	0.000
189	C	202	LEU	0	-0.002	-0.010	37.529	0.004	0.004	0.000	0.000	0.000	0.000
190	C	203	SER	0	-0.062	-0.029	39.744	0.003	0.003	0.000	0.000	0.000	0.000
191	C	204	ASP	-1	-0.831	-0.924	41.684	-0.054	-0.054	0.000	0.000	0.000	0.000
192	C	205	ASN	0	-0.003	0.008	42.653	0.007	0.007	0.000	0.000	0.000	0.000
193	C	206	ILE	0	0.028	0.005	45.001	0.000	0.000	0.000	0.000	0.000	0.000
194	C	207	SER	0	-0.002	-0.015	46.948	0.000	0.000	0.000	0.000	0.000	0.000
195	C	208	ILE	0	0.051	0.029	42.604	0.001	0.001	0.000	0.000	0.000	0.000
196	C	209	CYS	0	-0.004	0.006	43.049	-0.002	-0.002	0.000	0.000	0.000	0.000
197	C	210	MET	0	-0.024	-0.010	44.085	0.000	0.000	0.000	0.000	0.000	0.000
198	C	211	ILE	0	-0.021	0.001	45.062	0.001	0.001	0.000	0.000	0.000	0.000
199	C	212	LEU	0	0.018	0.002	39.345	0.001	0.001	0.000	0.000	0.000	0.000
200	C	213	CYS	0	-0.049	-0.023	42.204	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	214	GLY	0	-0.056	-0.021	44.419	0.001	0.001	0.000	0.000	0.000	0.000
202	C	215	ILE	0	0.015	0.001	39.305	0.002	0.002	0.000	0.000	0.000	0.000
203	C	216	GLN	0	0.000	0.015	41.944	0.000	0.000	0.000	0.000	0.000	0.000
204	C	217	GLU	-1	-0.772	-0.890	44.267	-0.041	-0.041	0.000	0.000	0.000	0.000
205	C	218	TYR	0	-0.091	-0.060	46.919	0.000	0.000	0.000	0.000	0.000	0.000
206	C	219	LEU	0	0.101	0.051	44.988	0.001	0.001	0.000	0.000	0.000	0.000
207	C	220	ASN	0	-0.024	-0.034	49.262	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	221	PRO	0	0.041	0.023	49.384	0.002	0.002	0.000	0.000	0.000	0.000
209	C	222	VAL	0	-0.026	-0.011	51.209	0.001	0.001	0.000	0.000	0.000	0.000
210	C	223	ILE	0	-0.028	-0.002	54.619	0.001	0.001	0.000	0.000	0.000	0.000
211	C	224	ASP	-1	-0.712	-0.821	50.420	-0.038	-0.038	0.000	0.000	0.000	0.000
212	C	225	THR	0	0.023	-0.006	50.626	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	226	GLN	0	0.015	0.008	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	227	ILE	0	0.065	0.037	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
215	C	228	ALA	0	-0.117	-0.050	46.545	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	229	ASN	0	-0.090	-0.045	43.662	-0.002	-0.002	0.000	0.000	0.000	0.000
217	C	230	GLU	-1	-0.767	-0.870	41.432	-0.061	-0.061	0.000	0.000	0.000	0.000
218	C	231	PHE	0	-0.028	0.000	42.879	-0.002	-0.002	0.000	0.000	0.000	0.000
219	C	232	ASN	0	0.006	-0.002	46.177	0.002	0.002	0.000	0.000	0.000	0.000
220	C	233	THR	0	-0.051	-0.034	48.655	0.003	0.003	0.000	0.000	0.000	0.000
221	C	234	GLN	0	-0.034	-0.006	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	235	GLN	0	0.018	-0.002	43.822	-0.002	-0.002	0.000	0.000	0.000	0.000
223	C	236	GLY	0	0.086	0.065	47.116	0.001	0.001	0.000	0.000	0.000	0.000
224	C	237	ILE	0	-0.048	-0.033	47.921	0.002	0.002	0.000	0.000	0.000	0.000
225	C	238	LYS	1	0.913	0.955	50.535	0.036	0.036	0.000	0.000	0.000	0.000
226	C	239	LYS	1	0.933	0.987	53.405	0.031	0.031	0.000	0.000	0.000	0.000
227	C	240	HIS	1	0.969	0.987	45.483	0.048	0.048	0.000	0.000	0.000	0.000
228	C	241	SER	0	0.044	0.022	50.538	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	242	LEU	0	-0.017	-0.005	52.172	0.000	0.000	0.000	0.000	0.000	0.000
230	C	243	TRP	0	0.001	0.017	43.724	0.001	0.001	0.000	0.000	0.000	0.000
231	C	244	ARG	1	0.900	0.925	45.526	0.039	0.039	0.000	0.000	0.000	0.000
232	C	245	ARG	1	0.792	0.890	49.102	0.033	0.033	0.000	0.000	0.000	0.000
233	C	246	THR	0	-0.050	-0.031	51.654	0.001	0.001	0.000	0.000	0.000	0.000
234	C	247	VAL	0	0.007	0.012	45.394	0.000	0.000	0.000	0.000	0.000	0.000
235	C	248	TYR	0	0.058	0.023	47.175	0.001	0.001	0.000	0.000	0.000	0.000
236	C	249	SER	0	-0.027	-0.016	48.712	0.001	0.001	0.000	0.000	0.000	0.000
237	C	250	LEU	0	-0.009	-0.008	48.611	0.001	0.001	0.000	0.000	0.000	0.000
238	C	251	SER	0	-0.078	-0.057	45.513	0.000	0.000	0.000	0.000	0.000	0.000
239	C	252	GLN	0	-0.072	-0.045	47.117	0.002	0.002	0.000	0.000	0.000	0.000
240	C	253	GLN	0	-0.077	-0.018	49.798	0.002	0.002	0.000	0.000	0.000	0.000
241	C	254	ALA	0	0.012	0.006	49.800	-0.002	-0.002	0.000	0.000	0.000	0.000
242	C	255	GLY	0	-0.013	-0.005	50.057	0.001	0.001	0.000	0.000	0.000	0.000
243	C	256	LEU	0	0.007	0.012	47.123	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	257	ASP	-1	-0.764	-0.869	41.720	-0.056	-0.056	0.000	0.000	0.000	0.000
245	C	258	PRO	0	0.013	-0.002	41.242	0.000	0.000	0.000	0.000	0.000	0.000
246	C	259	TYR	0	0.069	0.025	34.781	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	260	GLU	-1	-0.818	-0.873	40.073	-0.053	-0.053	0.000	0.000	0.000	0.000
248	C	261	ARG	1	0.802	0.886	42.655	0.042	0.042	0.000	0.000	0.000	0.000
249	C	262	ALA	0	-0.037	-0.009	38.689	0.001	0.001	0.000	0.000	0.000	0.000
250	C	263	ILE	0	0.020	0.021	38.311	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	264	TYR	0	-0.029	-0.048	40.270	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	265	SER	0	-0.010	0.007	41.304	0.003	0.003	0.000	0.000	0.000	0.000
253	C	266	TYR	0	0.018	-0.009	34.145	0.002	0.002	0.000	0.000	0.000	0.000
254	C	267	LEU	0	-0.021	-0.010	39.779	0.001	0.001	0.000	0.000	0.000	0.000
255	C	268	SER	0	-0.028	-0.023	41.848	0.002	0.002	0.000	0.000	0.000	0.000
256	C	269	GLY	0	-0.011	0.006	41.541	0.003	0.003	0.000	0.000	0.000	0.000
257	C	270	ALA	0	-0.063	-0.029	42.617	0.003	0.003	0.000	0.000	0.000	0.000
258	C	271	ILE	0	0.004	-0.004	39.521	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	272	PRO	0	-0.003	0.005	37.554	0.002	0.002	0.000	0.000	0.000	0.000
260	C	273	ASN	0	-0.003	-0.010	40.747	0.004	0.004	0.000	0.000	0.000	0.000
261	C	274	GLN	0	0.044	-0.001	40.569	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	275	GLU	-1	-0.846	-0.915	39.917	-0.042	-0.042	0.000	0.000	0.000	0.000
263	C	276	VAL	0	-0.010	-0.001	36.374	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	277	LEU	0	-0.025	-0.006	35.994	-0.004	-0.004	0.000	0.000	0.000	0.000
265	C	278	GLN	0	-0.022	0.005	35.925	0.002	0.002	0.000	0.000	0.000	0.000
266	C	279	TYR	0	-0.064	-0.040	32.403	0.003	0.003	0.000	0.000	0.000	0.000
267	C	280	SER	0	-0.066	-0.011	31.227	-0.007	-0.007	0.000	0.000	0.000	0.000
268	C	281	ASP	-1	-0.821	-0.932	26.979	-0.092	-0.092	0.000	0.000	0.000	0.000
269	C	282	TRP	0	0.040	0.006	26.728	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	283	GLU	-1	-0.772	-0.870	23.592	-0.108	-0.108	0.000	0.000	0.000	0.000
271	C	284	SER	0	0.017	0.020	27.738	0.006	0.006	0.000	0.000	0.000	0.000
272	C	285	ASP	-1	-0.770	-0.891	30.105	-0.041	-0.041	0.000	0.000	0.000	0.000
273	C	286	LEU	0	0.009	-0.002	29.198	0.005	0.005	0.000	0.000	0.000	0.000
274	C	287	HIS	0	0.017	0.019	30.220	0.007	0.007	0.000	0.000	0.000	0.000
275	C	288	ILE	0	-0.011	-0.015	32.184	0.004	0.004	0.000	0.000	0.000	0.000
276	C	289	HIS	0	-0.036	-0.037	35.495	0.008	0.008	0.000	0.000	0.000	0.000
277	C	290	LEU	0	-0.011	0.005	32.289	0.004	0.004	0.000	0.000	0.000	0.000
278	C	291	ASN	0	0.026	0.009	36.015	0.000	0.000	0.000	0.000	0.000	0.000
279	C	292	GLN	0	-0.032	-0.014	37.444	0.004	0.004	0.000	0.000	0.000	0.000
280	C	293	ILE	0	-0.066	0.004	38.353	0.003	0.003	0.000	0.000	0.000	0.000
281	C	294	LEU	0	0.059	0.022	37.183	0.002	0.002	0.000	0.000	0.000	0.000
282	C	295	GLN	0	-0.002	0.007	40.615	0.002	0.002	0.000	0.000	0.000	0.000
283	C	296	THR	0	-0.130	-0.074	43.017	0.002	0.002	0.000	0.000	0.000	0.000
284	C	297	GLU	-1	-0.910	-0.967	42.715	-0.031	-0.031	0.000	0.000	0.000	0.000
285	C	298	ILE	0	-0.002	0.001	41.848	0.002	0.002	0.000	0.000	0.000	0.000
286	C	299	GLU	-1	-0.761	-0.822	45.674	-0.034	-0.034	0.000	0.000	0.000	0.000
287	C	300	ASN	0	-0.005	-0.011	48.470	0.002	0.002	0.000	0.000	0.000	0.000
288	C	301	TYR	0	0.077	0.061	47.741	0.001	0.001	0.000	0.000	0.000	0.000
289	C	302	LEU	0	-0.012	-0.009	48.383	0.001	0.001	0.000	0.000	0.000	0.000
290	C	303	LEU	0	-0.064	-0.038	51.575	0.001	0.001	0.000	0.000	0.000	0.000
291	C	304	GLU	-1	-0.974	-0.993	51.285	-0.026	-0.026	0.000	0.000	0.000	0.000
292	C	305	ASN	0	-0.080	-0.046	52.179	0.001	0.001	0.000	0.000	0.000	0.000
293	C	306	ASN	0	-0.110	-0.052	55.344	0.000	0.000	0.000	0.000	0.000	0.000
294	C	307	GLN	0	0.033	0.023	53.598	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	308	VAL	0	-0.045	-0.014	53.173	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	309	GLY	0	-0.001	0.009	55.858	0.001	0.001	0.000	0.000	0.000	0.000
297	C	310	THR	0	0.036	-0.017	58.602	0.000	0.000	0.000	0.000	0.000	0.000
298	C	311	ASP	-1	-0.970	-0.974	60.405	-0.025	-0.025	0.000	0.000	0.000	0.000
299	C	312	GLU	-1	-0.811	-0.921	54.606	-0.034	-0.034	0.000	0.000	0.000	0.000
300	C	313	LEU	0	-0.036	0.011	55.369	-0.001	-0.001	0.000	0.000	0.000	0.000
301	C	314	ILE	0	-0.025	-0.030	56.472	0.001	0.001	0.000	0.000	0.000	0.000
302	C	315	LEU	0	-0.002	-0.009	54.320	0.001	0.001	0.000	0.000	0.000	0.000
303	C	316	PRO	0	-0.033	-0.011	54.837	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	317	LEU	0	0.012	0.001	48.242	-0.001	-0.001	0.000	0.000	0.000	0.000
305	C	318	PRO	0	-0.020	-0.010	47.452	0.001	0.001	0.000	0.000	0.000	0.000
306	C	319	SER	0	0.064	0.023	48.787	-0.001	-0.001	0.000	0.000	0.000	0.000
307	C	320	HIS	0	-0.034	-0.002	46.782	0.000	0.000	0.000	0.000	0.000	0.000
308	C	321	ALA	0	0.065	0.037	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
309	C	322	LEU	0	-0.068	-0.027	41.273	0.002	0.002	0.000	0.000	0.000	0.000
310	C	323	THR	0	0.084	0.028	41.063	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	324	VAL	0	0.100	0.031	34.328	0.001	0.001	0.000	0.000	0.000	0.000
312	C	325	GLN	0	0.025	0.015	36.436	-0.001	-0.001	0.000	0.000	0.000	0.000
313	C	326	GLU	-1	-0.793	-0.883	37.427	-0.015	-0.015	0.000	0.000	0.000	0.000
314	C	327	VAL	0	-0.023	0.000	35.241	0.001	0.001	0.000	0.000	0.000	0.000
315	C	328	LEU	0	0.044	0.022	30.959	0.000	0.000	0.000	0.000	0.000	0.000
316	C	329	ASN	0	-0.030	-0.024	34.731	0.002	0.002	0.000	0.000	0.000	0.000
317	C	330	ARG	1	0.809	0.887	37.142	0.022	0.022	0.000	0.000	0.000	0.000
318	C	331	VAL	0	0.007	-0.002	32.219	0.001	0.001	0.000	0.000	0.000	0.000
319	C	332	ALA	0	0.032	0.016	32.889	0.000	0.000	0.000	0.000	0.000	0.000
320	C	333	SER	0	-0.097	-0.032	33.949	0.001	0.001	0.000	0.000	0.000	0.000
321	C	334	ARG	1	0.812	0.896	35.398	0.037	0.037	0.000	0.000	0.000	0.000
322	C	335	HIS	1	0.729	0.857	30.445	0.042	0.042	0.000	0.000	0.000	0.000
323	C	336	PRO	0	0.045	0.045	30.747	-0.001	-0.001	0.000	0.000	0.000	0.000
324	C	337	SER	0	0.043	0.016	28.303	-0.001	-0.001	0.000	0.000	0.000	0.000
325	C	338	GLU	-1	-0.823	-0.909	26.105	-0.048	-0.048	0.000	0.000	0.000	0.000
326	C	339	SER	0	-0.034	-0.037	26.489	-0.005	-0.005	0.000	0.000	0.000	0.000
327	C	340	GLU	-1	-0.913	-0.971	28.120	0.019	0.019	0.000	0.000	0.000	0.000
328	C	341	HIS	0	-0.063	-0.020	19.529	0.014	0.014	0.000	0.000	0.000	0.000
329	C	342	PRO	0	0.035	-0.001	21.677	-0.008	-0.008	0.000	0.000	0.000	0.000
330	C	343	ILE	0	0.034	0.016	18.227	0.001	0.001	0.000	0.000	0.000	0.000
331	C	344	ARG	1	0.871	0.924	21.695	0.062	0.062	0.000	0.000	0.000	0.000
332	C	345	VAL	0	0.016	0.017	24.143	-0.004	-0.004	0.000	0.000	0.000	0.000
333	C	346	LEU	0	-0.028	0.006	21.642	0.001	0.001	0.000	0.000	0.000	0.000
334	C	347	MET	0	-0.014	0.003	20.610	-0.003	-0.003	0.000	0.000	0.000	0.000
335	C	348	ALA	0	0.031	0.016	25.271	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	349	SER	0	-0.033	-0.026	27.859	0.003	0.003	0.000	0.000	0.000	0.000
337	C	350	VAL	0	0.000	0.008	24.878	0.002	0.002	0.000	0.000	0.000	0.000
338	C	351	ILE	0	-0.010	0.001	27.999	0.000	0.000	0.000	0.000	0.000	0.000
339	C	352	LEU	0	-0.054	-0.033	30.361	0.001	0.001	0.000	0.000	0.000	0.000
340	C	353	ASP	-1	-0.843	-0.908	31.651	-0.029	-0.029	0.000	0.000	0.000	0.000
341	C	354	SER	0	-0.006	0.023	32.420	0.003	0.003	0.000	0.000	0.000	0.000
342	C	355	LEU	0	0.010	-0.015	25.913	0.003	0.003	0.000	0.000	0.000	0.000
343	C	356	PRO	0	0.053	0.027	29.711	0.007	0.007	0.000	0.000	0.000	0.000
344	C	357	SER	0	-0.041	-0.033	31.041	0.005	0.005	0.000	0.000	0.000	0.000
345	C	358	VAL	0	0.019	-0.007	27.885	0.006	0.006	0.000	0.000	0.000	0.000
346	C	359	ILE	0	-0.034	0.014	25.441	0.008	0.008	0.000	0.000	0.000	0.000
347	C	360	HIS	1	0.863	0.916	28.445	-0.019	-0.019	0.000	0.000	0.000	0.000
348	C	361	SER	0	-0.030	0.003	31.040	0.007	0.007	0.000	0.000	0.000	0.000
349	C	362	SER	0	-0.016	-0.025	26.629	0.007	0.007	0.000	0.000	0.000	0.000
350	C	363	VAL	0	-0.015	-0.015	27.527	0.011	0.011	0.000	0.000	0.000	0.000
351	C	364	GLU	-1	-0.875	-0.935	29.067	0.045	0.045	0.000	0.000	0.000	0.000
352	C	365	MET	0	-0.147	-0.047	28.985	0.001	0.001	0.000	0.000	0.000	0.000
353	C	366	LEU	0	-0.010	-0.017	25.285	0.015	0.015	0.000	0.000	0.000	0.000
354	C	367	LEU	0	-0.033	-0.005	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
355	C	378	ASP	-1	-0.933	-0.964	27.381	0.104	0.104	0.000	0.000	0.000	0.000
356	C	379	ILE	0	-0.028	-0.019	23.728	0.005	0.005	0.000	0.000	0.000	0.000
357	C	380	ILE	0	-0.044	-0.039	21.658	0.010	0.010	0.000	0.000	0.000	0.000
358	C	381	ASP	-1	-0.896	-0.930	21.459	0.213	0.213	0.000	0.000	0.000	0.000
359	C	382	LYS	1	0.901	0.946	19.967	-0.052	-0.052	0.000	0.000	0.000	0.000
360	C	383	PRO	0	-0.025	-0.022	15.178	-0.021	-0.021	0.000	0.000	0.000	0.000
361	C	384	TYR	0	-0.027	-0.039	14.756	-0.003	-0.003	0.000	0.000	0.000	0.000
362	C	385	LEU	0	0.029	0.031	16.264	-0.021	-0.021	0.000	0.000	0.000	0.000
363	C	386	LEU	0	0.053	0.031	19.663	-0.017	-0.017	0.000	0.000	0.000	0.000
364	C	387	ARG	1	0.817	0.905	12.938	-0.114	-0.114	0.000	0.000	0.000	0.000
365	C	388	ILE	0	0.002	0.007	16.616	-0.021	-0.021	0.000	0.000	0.000	0.000
366	C	389	VAL	0	0.052	0.021	18.460	-0.016	-0.016	0.000	0.000	0.000	0.000
367	C	390	THR	0	0.014	0.007	19.382	-0.011	-0.011	0.000	0.000	0.000	0.000
368	C	391	HIS	0	-0.019	0.002	15.326	-0.015	-0.015	0.000	0.000	0.000	0.000
369	C	392	LEU	0	0.024	0.019	19.122	-0.013	-0.013	0.000	0.000	0.000	0.000
370	C	393	ALA	0	0.025	0.011	21.762	-0.007	-0.007	0.000	0.000	0.000	0.000
371	C	394	ILE	0	-0.077	-0.033	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
372	C	395	CYS	0	0.004	-0.007	20.058	-0.008	-0.008	0.000	0.000	0.000	0.000
373	C	396	LEU	0	-0.009	-0.004	22.965	-0.003	-0.003	0.000	0.000	0.000	0.000
374	C	397	ASP	-1	-0.757	-0.887	26.371	-0.005	-0.005	0.000	0.000	0.000	0.000
375	C	398	ILE	0	-0.057	-0.012	22.578	-0.001	-0.001	0.000	0.000	0.000	0.000
376	C	399	ILE	0	-0.030	-0.015	24.238	-0.002	-0.002	0.000	0.000	0.000	0.000
377	C	400	ASN	0	-0.030	-0.014	28.085	0.000	0.000	0.000	0.000	0.000	0.000
378	C	401	PRO	0	-0.012	0.011	30.751	0.005	0.005	0.000	0.000	0.000	0.000
379	C	402	GLY	0	-0.027	-0.016	31.966	0.000	0.000	0.000	0.000	0.000	0.000
380	C	403	SER	0	-0.093	-0.057	29.866	0.001	0.001	0.000	0.000	0.000	0.000
381	C	404	VAL	0	-0.049	-0.022	27.533	0.003	0.003	0.000	0.000	0.000	0.000
382	C	405	GLU	-1	-0.829	-0.913	30.849	0.023	0.023	0.000	0.000	0.000	0.000
383	C	406	GLU	-1	-0.834	-0.929	31.324	0.013	0.013	0.000	0.000	0.000	0.000
384	C	407	VAL	0	-0.015	-0.008	31.038	0.005	0.005	0.000	0.000	0.000	0.000
385	C	408	ASP	-1	-0.762	-0.903	29.284	0.041	0.041	0.000	0.000	0.000	0.000
386	C	409	LYS	1	0.832	0.934	26.560	0.001	0.001	0.000	0.000	0.000	0.000
387	C	410	SER	0	0.035	0.011	26.006	0.007	0.007	0.000	0.000	0.000	0.000
388	C	411	LYS	1	0.844	0.941	26.639	-0.037	-0.037	0.000	0.000	0.000	0.000
389	C	412	LEU	0	0.010	0.026	23.450	0.013	0.013	0.000	0.000	0.000	0.000
390	C	413	ILE	0	0.045	0.010	21.814	0.016	0.016	0.000	0.000	0.000	0.000
391	C	414	THR	0	-0.043	-0.030	22.262	0.012	0.012	0.000	0.000	0.000	0.000
392	C	415	THR	0	0.004	-0.012	22.749	0.013	0.013	0.000	0.000	0.000	0.000
393	C	416	TYR	0	0.035	0.028	13.965	0.041	0.041	0.000	0.000	0.000	0.000
394	C	417	ILE	0	0.018	0.008	18.532	0.025	0.025	0.000	0.000	0.000	0.000
395	C	418	SER	0	-0.115	-0.069	18.952	0.016	0.016	0.000	0.000	0.000	0.000
396	C	419	LEU	0	0.026	-0.011	16.416	0.027	0.027	0.000	0.000	0.000	0.000
397	C	420	LEU	0	0.007	0.014	13.756	0.053	0.053	0.000	0.000	0.000	0.000
398	C	421	LYS	1	0.896	0.969	14.446	-0.121	-0.121	0.000	0.000	0.000	0.000
399	C	422	LEU	0	-0.034	-0.004	15.393	0.022	0.022	0.000	0.000	0.000	0.000
400	C	423	GLN	0	-0.002	-0.008	10.236	0.184	0.184	0.000	0.000	0.000	0.000
401	C	424	GLY	0	-0.064	-0.015	10.864	0.053	0.053	0.000	0.000	0.000	0.000
402	C	425	LEU	0	0.010	-0.004	8.601	-0.042	-0.042	0.000	0.000	0.000	0.000
403	C	426	TYR	0	-0.027	-0.049	12.780	-0.032	-0.032	0.000	0.000	0.000	0.000
404	C	427	GLU	-1	-0.948	-0.974	11.404	-0.177	-0.177	0.000	0.000	0.000	0.000
405	C	428	ASN	0	0.024	0.004	11.953	-0.011	-0.011	0.000	0.000	0.000	0.000
406	C	429	ILE	0	-0.002	0.015	15.625	0.006	0.006	0.000	0.000	0.000	0.000
407	C	430	PRO	0	-0.005	-0.013	18.344	0.001	0.001	0.000	0.000	0.000	0.000
408	C	431	ILE	0	0.002	0.024	16.301	0.003	0.003	0.000	0.000	0.000	0.000
409	C	432	TYR	0	0.019	-0.018	14.761	0.003	0.003	0.000	0.000	0.000	0.000
410	C	433	ALA	0	0.018	0.016	20.408	0.004	0.004	0.000	0.000	0.000	0.000
411	C	434	THR	0	-0.081	-0.056	22.340	-0.001	-0.001	0.000	0.000	0.000	0.000
412	C	435	PHE	0	-0.032	-0.035	21.883	-0.004	-0.004	0.000	0.000	0.000	0.000
413	C	436	LEU	0	0.046	0.054	26.997	0.002	0.002	0.000	0.000	0.000	0.000
414	C	437	ASN	0	-0.022	-0.011	29.488	-0.004	-0.004	0.000	0.000	0.000	0.000
415	C	438	GLU	-1	-0.902	-0.963	29.799	0.037	0.037	0.000	0.000	0.000	0.000
416	C	439	SER	0	0.008	0.009	27.085	0.006	0.006	0.000	0.000	0.000	0.000
417	C	440	ASP	-1	-0.960	-0.977	28.161	0.024	0.024	0.000	0.000	0.000	0.000
418	C	441	CYS	0	-0.095	-0.037	29.874	0.002	0.002	0.000	0.000	0.000	0.000
419	C	442	LEU	0	-0.077	-0.036	23.874	0.013	0.013	0.000	0.000	0.000	0.000

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