FMO DATABASE

FMODB ID: R95V8

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	OptH
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	-7406878.700167
FMO2-HF: Nuclear repulsion	7237921.354848
FMO2-HF: Total energy	-168957.345319
FMO2-MP2: Total energy	-169453.906145

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.
-26.057	-17.562	1.237	-3.816	-5.914	-0.023

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 : 0.025 / q_NPA : -0.001

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	-0.113	-0.052	3.813	-3.779	-1.906	-0.004	-0.471	-1.398	0.004
4	C	10	GLU	-1	-0.831	-0.904	2.442	-8.626	-5.645	0.496	-1.294	-2.183	-0.008
5	C	11	ARG	1	0.908	0.955	4.570	-1.083	-0.871	-0.001	-0.021	-0.189	0.000
6	C	12	PHE	0	0.005	-0.004	6.225	0.039	0.039	0.000	0.000	0.000	0.000
7	C	13	THR	0	-0.043	-0.032	6.219	-0.069	-0.069	0.000	0.000	0.000	0.000
8	C	14	LYS	1	1.006	1.002	3.487	-2.980	-2.240	0.005	-0.313	-0.431	0.002
9	C	15	PHE	0	0.006	0.005	8.411	0.037	0.037	0.000	0.000	0.000	0.000
10	C	16	SER	0	-0.038	-0.037	11.451	0.000	0.000	0.000	0.000	0.000	0.000
11	C	17	ASP	-1	-0.938	-0.987	9.589	-0.389	-0.389	0.000	0.000	0.000	0.000
12	C	18	THR	0	0.041	0.040	12.122	0.021	0.021	0.000	0.000	0.000	0.000
13	C	19	LEU	0	-0.054	-0.024	14.363	0.002	0.002	0.000	0.000	0.000	0.000
14	C	20	LYS	1	0.798	0.910	13.650	0.277	0.277	0.000	0.000	0.000	0.000
15	C	21	GLU	-1	-0.878	-0.957	14.835	-0.114	-0.114	0.000	0.000	0.000	0.000
16	C	22	PHE	0	0.041	0.051	18.147	0.010	0.010	0.000	0.000	0.000	0.000
17	C	23	LYS	1	0.836	0.930	20.722	0.083	0.083	0.000	0.000	0.000	0.000
18	C	24	ILE	0	-0.073	-0.051	19.571	0.000	0.000	0.000	0.000	0.000	0.000
19	C	25	GLU	-1	-0.906	-0.936	22.483	-0.070	-0.070	0.000	0.000	0.000	0.000
20	C	26	GLN	0	-0.070	-0.028	24.398	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	34	ASP	-1	-0.881	-0.945	25.100	-0.049	-0.049	0.000	0.000	0.000	0.000
22	C	35	PRO	0	0.063	0.022	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	36	PHE	0	-0.005	-0.011	22.305	0.000	0.000	0.000	0.000	0.000	0.000
24	C	37	ASN	0	-0.022	-0.023	19.626	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	38	ILE	0	0.054	0.047	17.517	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	39	ILE	0	0.069	0.013	16.853	0.003	0.003	0.000	0.000	0.000	0.000
27	C	40	ARG	1	0.919	0.981	17.624	0.053	0.053	0.000	0.000	0.000	0.000
28	C	41	GLU	-1	-0.889	-0.968	13.754	-0.078	-0.078	0.000	0.000	0.000	0.000
29	C	42	PHE	0	-0.074	-0.030	13.353	0.011	0.011	0.000	0.000	0.000	0.000
30	C	43	ARG	1	0.894	0.953	13.413	0.090	0.090	0.000	0.000	0.000	0.000
31	C	44	SER	0	-0.007	-0.005	12.634	-0.013	-0.013	0.000	0.000	0.000	0.000
32	C	45	ALA	0	-0.008	0.004	9.392	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	46	ALA	0	0.017	-0.007	8.733	0.018	0.018	0.000	0.000	0.000	0.000
34	C	47	GLY	0	0.012	0.009	10.350	-0.024	-0.024	0.000	0.000	0.000	0.000
35	C	48	GLN	0	-0.025	-0.017	5.053	0.291	0.291	0.000	0.000	0.000	0.000
36	C	49	LEU	0	-0.074	-0.041	5.023	-0.563	-0.432	-0.001	-0.008	-0.122	0.000
37	C	50	ALA	0	0.001	-0.012	6.701	-0.161	-0.161	0.000	0.000	0.000	0.000
38	C	51	LEU	0	0.007	0.018	7.026	0.025	0.025	0.000	0.000	0.000	0.000
39	C	52	ASP	-1	-0.919	-0.949	2.536	-10.141	-7.583	0.742	-1.709	-1.591	-0.021
40	C	53	LEU	0	-0.113	-0.070	5.507	0.616	0.616	0.000	0.000	0.000	0.000
41	C	54	ALA	0	-0.011	0.015	8.237	0.202	0.202	0.000	0.000	0.000	0.000
42	C	55	ASN	0	-0.040	-0.031	7.760	0.343	0.343	0.000	0.000	0.000	0.000
43	C	56	SER	0	-0.057	-0.022	9.155	0.170	0.170	0.000	0.000	0.000	0.000
44	C	57	GLY	0	0.003	-0.009	9.259	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	58	ASP	-1	-0.869	-0.917	11.471	0.460	0.460	0.000	0.000	0.000	0.000
46	C	59	GLU	-1	-0.914	-0.962	13.623	0.151	0.151	0.000	0.000	0.000	0.000
47	C	60	SER	0	-0.056	-0.030	14.304	0.006	0.006	0.000	0.000	0.000	0.000
48	C	61	ASN	0	-0.052	-0.040	10.199	-0.009	-0.009	0.000	0.000	0.000	0.000
49	C	62	VAL	0	0.094	0.047	13.318	-0.067	-0.067	0.000	0.000	0.000	0.000
50	C	63	ILE	0	-0.035	-0.024	15.237	-0.053	-0.053	0.000	0.000	0.000	0.000
51	C	64	SER	0	0.000	0.000	12.706	0.052	0.052	0.000	0.000	0.000	0.000
52	C	65	SER	0	-0.016	0.009	11.437	0.010	0.010	0.000	0.000	0.000	0.000
53	C	66	LYS	1	1.038	1.019	12.603	-0.137	-0.137	0.000	0.000	0.000	0.000
54	C	67	ASP	-1	-0.922	-0.951	15.450	0.197	0.197	0.000	0.000	0.000	0.000
55	C	68	TRP	0	-0.060	-0.029	10.477	0.014	0.014	0.000	0.000	0.000	0.000
56	C	69	GLU	-1	-0.869	-0.935	13.127	-0.127	-0.127	0.000	0.000	0.000	0.000
57	C	70	LEU	0	-0.019	-0.027	14.658	-0.005	-0.005	0.000	0.000	0.000	0.000
58	C	71	GLU	-1	-0.843	-0.919	14.326	0.131	0.131	0.000	0.000	0.000	0.000
59	C	72	ALA	0	0.012	-0.001	13.843	-0.012	-0.012	0.000	0.000	0.000	0.000
60	C	73	ARG	1	0.939	0.962	15.654	0.022	0.022	0.000	0.000	0.000	0.000
61	C	74	PHE	0	0.008	-0.001	19.023	-0.002	-0.002	0.000	0.000	0.000	0.000
62	C	75	TRP	0	-0.012	-0.020	15.426	-0.010	-0.010	0.000	0.000	0.000	0.000
63	C	76	HIS	0	-0.017	-0.004	19.340	-0.009	-0.009	0.000	0.000	0.000	0.000
64	C	77	LEU	0	0.019	0.013	20.814	-0.001	-0.001	0.000	0.000	0.000	0.000
65	C	78	VAL	0	-0.005	-0.010	22.137	0.000	0.000	0.000	0.000	0.000	0.000
66	C	79	GLU	-1	-0.918	-0.963	22.020	-0.049	-0.049	0.000	0.000	0.000	0.000
67	C	80	LEU	0	-0.048	-0.026	23.939	0.000	0.000	0.000	0.000	0.000	0.000
68	C	81	LEU	0	0.023	-0.002	26.507	0.000	0.000	0.000	0.000	0.000	0.000
69	C	82	LEU	0	-0.010	0.002	25.756	0.001	0.001	0.000	0.000	0.000	0.000
70	C	83	VAL	0	-0.020	0.005	26.427	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	84	PHE	0	-0.002	-0.004	29.067	0.000	0.000	0.000	0.000	0.000	0.000
72	C	85	ARG	1	0.812	0.907	31.305	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	86	ASN	0	-0.019	-0.031	30.848	0.002	0.002	0.000	0.000	0.000	0.000
74	C	87	ALA	0	-0.076	-0.036	30.878	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	88	ASP	-1	-0.966	-0.971	32.773	-0.017	-0.017	0.000	0.000	0.000	0.000
76	C	89	LEU	0	-0.020	-0.014	36.231	0.001	0.001	0.000	0.000	0.000	0.000
77	C	90	ASP	-1	-0.952	-0.981	39.005	-0.014	-0.014	0.000	0.000	0.000	0.000
78	C	91	LEU	0	-0.047	-0.012	39.230	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	92	ASP	-1	-0.922	-0.974	43.139	-0.016	-0.016	0.000	0.000	0.000	0.000
80	C	93	GLU	-1	-0.929	-0.939	45.911	-0.012	-0.012	0.000	0.000	0.000	0.000
81	C	94	MET	0	-0.047	-0.014	47.033	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	95	GLU	-1	-0.978	-0.995	49.613	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	96	LEU	0	-0.073	-0.024	50.231	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	97	HIS	0	0.009	-0.003	54.150	0.001	0.001	0.000	0.000	0.000	0.000
85	C	98	PRO	0	0.011	-0.015	56.556	0.000	0.000	0.000	0.000	0.000	0.000
86	C	99	TYR	0	-0.044	-0.018	57.390	0.000	0.000	0.000	0.000	0.000	0.000
87	C	100	ASN	0	-0.022	-0.003	53.282	0.000	0.000	0.000	0.000	0.000	0.000
88	C	101	SER	0	-0.041	-0.074	51.527	0.001	0.001	0.000	0.000	0.000	0.000
89	C	102	ARG	1	0.884	0.904	50.161	0.011	0.011	0.000	0.000	0.000	0.000
90	C	103	GLY	0	0.011	0.010	47.373	0.000	0.000	0.000	0.000	0.000	0.000
91	C	104	LEU	0	0.004	0.004	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	105	PHE	0	-0.016	-0.009	47.942	0.000	0.000	0.000	0.000	0.000	0.000
93	C	106	GLU	-1	-0.919	-0.949	43.536	-0.017	-0.017	0.000	0.000	0.000	0.000
94	C	107	LYS	1	0.892	0.941	41.327	0.025	0.025	0.000	0.000	0.000	0.000
95	C	108	LYS	1	0.871	0.941	43.774	0.011	0.011	0.000	0.000	0.000	0.000
96	C	109	LEU	0	0.000	0.006	44.097	0.000	0.000	0.000	0.000	0.000	0.000
97	C	110	MET	0	-0.064	-0.050	38.669	0.001	0.001	0.000	0.000	0.000	0.000
98	C	111	GLN	0	-0.058	-0.013	40.654	0.000	0.000	0.000	0.000	0.000	0.000
99	C	112	ASP	-1	-0.780	-0.900	42.159	-0.012	-0.012	0.000	0.000	0.000	0.000
100	C	113	ASN	0	-0.016	0.015	42.351	0.002	0.002	0.000	0.000	0.000	0.000
101	C	114	LYS	1	1.011	0.988	38.610	0.011	0.011	0.000	0.000	0.000	0.000
102	C	115	GLN	0	-0.018	-0.009	38.066	0.000	0.000	0.000	0.000	0.000	0.000
103	C	116	LEU	0	-0.023	-0.012	38.069	0.000	0.000	0.000	0.000	0.000	0.000
104	C	117	TYR	0	0.049	0.020	33.836	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	118	GLN	0	0.066	0.025	33.371	0.000	0.000	0.000	0.000	0.000	0.000
106	C	119	ILE	0	0.000	0.006	33.155	0.000	0.000	0.000	0.000	0.000	0.000
107	C	120	TRP	0	0.038	0.017	33.697	0.000	0.000	0.000	0.000	0.000	0.000
108	C	121	ILE	0	0.002	0.006	29.290	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	122	VAL	0	-0.003	-0.014	29.223	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	123	MET	0	-0.041	-0.014	29.131	0.000	0.000	0.000	0.000	0.000	0.000
111	C	124	VAL	0	-0.048	-0.018	27.655	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	125	TRP	0	0.015	0.007	22.113	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	126	LEU	0	-0.050	-0.033	25.235	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	127	LYS	1	0.859	0.958	26.455	0.027	0.027	0.000	0.000	0.000	0.000
115	C	128	GLU	-1	-0.937	-0.961	22.423	-0.073	-0.073	0.000	0.000	0.000	0.000
116	C	129	ASN	0	-0.111	-0.049	21.085	-0.020	-0.020	0.000	0.000	0.000	0.000
117	C	130	THR	0	-0.010	-0.005	22.748	0.009	0.009	0.000	0.000	0.000	0.000
118	C	131	TYR	0	-0.059	-0.028	22.466	-0.006	-0.006	0.000	0.000	0.000	0.000
119	C	132	VAL	0	0.001	-0.006	24.752	0.009	0.009	0.000	0.000	0.000	0.000
120	C	133	MET	0	-0.072	-0.021	25.836	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	134	GLU	-1	-0.945	-0.971	26.278	-0.089	-0.089	0.000	0.000	0.000	0.000
122	C	135	ARG	1	0.928	0.953	27.903	0.078	0.078	0.000	0.000	0.000	0.000
123	C	136	PRO	0	0.021	0.021	31.071	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	137	LYS	1	0.925	0.958	28.488	0.074	0.074	0.000	0.000	0.000	0.000
125	C	138	ASN	0	-0.097	-0.065	34.508	0.004	0.004	0.000	0.000	0.000	0.000
126	C	139	VAL	0	0.074	0.054	37.255	0.003	0.003	0.000	0.000	0.000	0.000
127	C	140	PRO	0	-0.012	0.008	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
128	C	141	THR	0	-0.035	-0.037	43.635	0.000	0.000	0.000	0.000	0.000	0.000
129	C	142	SER	0	-0.016	0.003	45.506	0.000	0.000	0.000	0.000	0.000	0.000
130	C	143	LYS	1	0.954	0.975	45.845	0.020	0.020	0.000	0.000	0.000	0.000
131	C	144	TRP	0	-0.057	-0.038	47.778	0.001	0.001	0.000	0.000	0.000	0.000
132	C	145	LEU	0	0.049	0.045	49.031	0.001	0.001	0.000	0.000	0.000	0.000
133	C	146	ASN	0	-0.015	-0.015	47.545	0.001	0.001	0.000	0.000	0.000	0.000
134	C	147	SER	0	0.003	-0.065	51.720	0.001	0.001	0.000	0.000	0.000	0.000
135	C	148	ILE	0	-0.054	-0.020	53.632	0.001	0.001	0.000	0.000	0.000	0.000
136	C	149	THR	0	-0.081	-0.040	53.735	0.000	0.000	0.000	0.000	0.000	0.000
137	C	150	SER	0	-0.088	-0.036	54.916	0.001	0.001	0.000	0.000	0.000	0.000
138	C	151	GLY	0	-0.038	-0.009	57.473	0.001	0.001	0.000	0.000	0.000	0.000
139	C	152	GLY	0	0.004	-0.012	59.465	0.001	0.001	0.000	0.000	0.000	0.000
140	C	153	LEU	0	-0.031	-0.003	53.960	0.001	0.001	0.000	0.000	0.000	0.000
141	C	154	LYS	1	0.889	0.951	58.575	0.007	0.007	0.000	0.000	0.000	0.000
142	C	155	SER	0	-0.044	-0.048	58.721	0.000	0.000	0.000	0.000	0.000	0.000
143	C	156	CYS	0	-0.001	-0.001	54.412	0.000	0.000	0.000	0.000	0.000	0.000
144	C	157	ASP	-1	-0.777	-0.836	53.807	-0.012	-0.012	0.000	0.000	0.000	0.000
145	C	158	LEU	0	0.078	0.012	48.365	0.001	0.001	0.000	0.000	0.000	0.000
146	C	159	ASP	-1	-0.836	-0.916	52.306	-0.010	-0.010	0.000	0.000	0.000	0.000
147	C	160	PHE	0	-0.045	-0.037	55.092	0.001	0.001	0.000	0.000	0.000	0.000
148	C	161	PRO	0	-0.017	-0.021	53.106	0.001	0.001	0.000	0.000	0.000	0.000
149	C	162	LEU	0	-0.036	0.006	52.302	0.001	0.001	0.000	0.000	0.000	0.000
150	C	163	ARG	1	0.791	0.875	56.010	0.010	0.010	0.000	0.000	0.000	0.000
151	C	164	GLU	-1	-0.992	-0.987	58.941	-0.006	-0.006	0.000	0.000	0.000	0.000
152	C	165	ASN	0	-0.020	-0.038	58.550	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	166	THR	0	0.102	0.053	52.001	0.000	0.000	0.000	0.000	0.000	0.000
154	C	167	ASN	0	-0.095	-0.046	54.549	0.000	0.000	0.000	0.000	0.000	0.000
155	C	168	VAL	0	-0.024	-0.004	56.141	0.000	0.000	0.000	0.000	0.000	0.000
156	C	169	LEU	0	-0.029	0.007	50.082	0.000	0.000	0.000	0.000	0.000	0.000
157	C	170	ASP	-1	-0.841	-0.925	50.528	-0.011	-0.011	0.000	0.000	0.000	0.000
158	C	171	VAL	0	-0.020	-0.022	47.721	0.000	0.000	0.000	0.000	0.000	0.000
159	C	172	LYS	1	0.987	0.985	46.565	0.014	0.014	0.000	0.000	0.000	0.000
160	C	173	ASP	-1	-0.690	-0.775	45.749	-0.017	-0.017	0.000	0.000	0.000	0.000
161	C	174	LYS	1	0.874	0.950	45.696	0.006	0.006	0.000	0.000	0.000	0.000
162	C	175	GLU	-1	-0.956	-0.987	43.061	-0.012	-0.012	0.000	0.000	0.000	0.000
163	C	176	GLU	-1	-0.887	-0.962	41.504	-0.024	-0.024	0.000	0.000	0.000	0.000
164	C	177	ASP	-1	-0.874	-0.938	41.234	-0.020	-0.020	0.000	0.000	0.000	0.000
165	C	178	HIS	0	-0.066	-0.025	38.859	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	179	ILE	0	-0.046	-0.023	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	180	PHE	0	0.024	0.012	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	181	PHE	0	0.016	-0.005	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	182	LYS	1	0.957	0.987	32.672	0.019	0.019	0.000	0.000	0.000	0.000
170	C	183	TYR	0	0.040	0.010	30.336	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	184	ILE	0	-0.025	-0.007	33.456	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	185	TYR	0	0.030	-0.005	34.570	0.000	0.000	0.000	0.000	0.000	0.000
173	C	186	GLU	-1	-0.860	-0.935	29.601	-0.037	-0.037	0.000	0.000	0.000	0.000
174	C	187	LEU	0	-0.005	-0.002	30.051	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	188	ILE	0	-0.046	-0.025	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	189	LEU	0	-0.070	-0.026	31.036	0.001	0.001	0.000	0.000	0.000	0.000
177	C	190	ALA	0	0.041	0.008	27.500	0.001	0.001	0.000	0.000	0.000	0.000
178	C	191	GLY	0	-0.020	-0.006	28.585	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	192	ALA	0	0.015	0.034	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	193	ILE	0	-0.003	-0.026	31.489	0.002	0.002	0.000	0.000	0.000	0.000
181	C	194	ASP	-1	-0.893	-0.943	33.711	-0.043	-0.043	0.000	0.000	0.000	0.000
182	C	195	GLU	-1	-0.848	-0.922	29.841	-0.061	-0.061	0.000	0.000	0.000	0.000
183	C	196	ALA	0	-0.014	0.002	33.582	0.002	0.002	0.000	0.000	0.000	0.000
184	C	197	LEU	0	-0.030	-0.021	36.007	0.002	0.002	0.000	0.000	0.000	0.000
185	C	198	GLU	-1	-1.044	-1.020	34.086	-0.056	-0.056	0.000	0.000	0.000	0.000
186	C	199	GLU	-1	-0.826	-0.947	35.015	-0.044	-0.044	0.000	0.000	0.000	0.000
187	C	200	ALA	0	-0.012	0.011	37.563	0.002	0.002	0.000	0.000	0.000	0.000
188	C	201	LYS	1	0.849	0.919	40.075	0.040	0.040	0.000	0.000	0.000	0.000
189	C	202	LEU	0	-0.023	-0.020	37.595	0.002	0.002	0.000	0.000	0.000	0.000
190	C	203	SER	0	-0.057	-0.016	39.702	0.001	0.001	0.000	0.000	0.000	0.000
191	C	204	ASP	-1	-0.826	-0.928	41.626	-0.023	-0.023	0.000	0.000	0.000	0.000
192	C	205	ASN	0	-0.023	0.000	42.440	0.005	0.005	0.000	0.000	0.000	0.000
193	C	206	ILE	0	0.033	0.005	45.063	0.000	0.000	0.000	0.000	0.000	0.000
194	C	207	SER	0	-0.015	-0.025	46.989	0.001	0.001	0.000	0.000	0.000	0.000
195	C	208	ILE	0	0.045	0.028	42.712	0.000	0.000	0.000	0.000	0.000	0.000
196	C	209	CYS	0	-0.032	-0.013	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	210	MET	0	-0.002	-0.002	44.196	0.000	0.000	0.000	0.000	0.000	0.000
198	C	211	ILE	0	-0.015	0.004	45.129	0.000	0.000	0.000	0.000	0.000	0.000
199	C	212	LEU	0	0.022	0.005	39.727	0.001	0.001	0.000	0.000	0.000	0.000
200	C	213	CYS	0	-0.046	-0.017	42.427	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	214	GLY	0	-0.060	-0.027	44.622	0.000	0.000	0.000	0.000	0.000	0.000
202	C	215	ILE	0	0.026	0.009	39.420	0.002	0.002	0.000	0.000	0.000	0.000
203	C	216	GLN	0	-0.005	0.011	41.677	0.000	0.000	0.000	0.000	0.000	0.000
204	C	217	GLU	-1	-0.794	-0.904	44.568	-0.013	-0.013	0.000	0.000	0.000	0.000
205	C	218	TYR	0	-0.109	-0.063	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	219	LEU	0	0.106	0.047	45.506	0.001	0.001	0.000	0.000	0.000	0.000
207	C	220	ASN	0	-0.013	-0.025	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
208	C	221	PRO	0	0.029	0.017	49.497	0.001	0.001	0.000	0.000	0.000	0.000
209	C	222	VAL	0	-0.012	-0.011	51.462	0.000	0.000	0.000	0.000	0.000	0.000
210	C	223	ILE	0	-0.042	-0.008	54.876	0.001	0.001	0.000	0.000	0.000	0.000
211	C	224	ASP	-1	-0.744	-0.826	50.833	-0.016	-0.016	0.000	0.000	0.000	0.000
212	C	225	THR	0	0.071	0.012	50.940	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	226	GLN	0	0.035	0.024	48.357	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	227	ILE	0	0.043	0.037	45.249	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	228	ALA	0	-0.115	-0.055	46.812	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	229	ASN	0	-0.082	-0.043	44.370	-0.002	-0.002	0.000	0.000	0.000	0.000
217	C	230	GLU	-1	-0.855	-0.934	41.657	-0.029	-0.029	0.000	0.000	0.000	0.000
218	C	231	PHE	0	-0.017	0.003	43.212	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	232	ASN	0	0.003	-0.009	46.379	0.001	0.001	0.000	0.000	0.000	0.000
220	C	233	THR	0	-0.055	-0.026	48.823	0.001	0.001	0.000	0.000	0.000	0.000
221	C	234	GLN	0	-0.030	-0.006	49.182	0.000	0.000	0.000	0.000	0.000	0.000
222	C	235	GLN	0	0.003	-0.012	43.970	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	236	GLY	0	0.079	0.064	47.373	0.001	0.001	0.000	0.000	0.000	0.000
224	C	237	ILE	0	-0.049	-0.027	48.182	0.001	0.001	0.000	0.000	0.000	0.000
225	C	238	LYS	1	0.928	0.951	50.815	0.015	0.015	0.000	0.000	0.000	0.000
226	C	239	LYS	1	0.948	0.995	53.722	0.011	0.011	0.000	0.000	0.000	0.000
227	C	240	HIS	1	0.966	0.988	45.912	0.016	0.016	0.000	0.000	0.000	0.000
228	C	241	SER	0	0.057	0.059	50.906	0.000	0.000	0.000	0.000	0.000	0.000
229	C	242	LEU	0	-0.032	-0.010	52.571	0.001	0.001	0.000	0.000	0.000	0.000
230	C	243	TRP	0	-0.009	0.019	44.150	0.001	0.001	0.000	0.000	0.000	0.000
231	C	244	ARG	1	0.906	0.923	45.983	0.007	0.007	0.000	0.000	0.000	0.000
232	C	245	ARG	1	0.819	0.925	49.473	0.006	0.006	0.000	0.000	0.000	0.000
233	C	246	THR	0	-0.033	-0.038	51.923	0.001	0.001	0.000	0.000	0.000	0.000
234	C	247	VAL	0	-0.002	0.017	45.735	0.000	0.000	0.000	0.000	0.000	0.000
235	C	248	TYR	0	0.056	0.016	47.544	0.001	0.001	0.000	0.000	0.000	0.000
236	C	249	SER	0	-0.048	-0.022	49.079	0.001	0.001	0.000	0.000	0.000	0.000
237	C	250	LEU	0	0.005	-0.001	48.678	0.001	0.001	0.000	0.000	0.000	0.000
238	C	251	SER	0	-0.085	-0.062	45.872	0.001	0.001	0.000	0.000	0.000	0.000
239	C	252	GLN	0	-0.045	-0.030	47.692	0.002	0.002	0.000	0.000	0.000	0.000
240	C	253	GLN	0	-0.069	-0.014	50.140	0.001	0.001	0.000	0.000	0.000	0.000
241	C	254	ALA	0	0.004	0.002	50.071	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	255	GLY	0	-0.013	-0.003	50.294	0.000	0.000	0.000	0.000	0.000	0.000
243	C	256	LEU	0	0.018	0.015	47.238	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	257	ASP	-1	-0.774	-0.890	42.059	-0.010	-0.010	0.000	0.000	0.000	0.000
245	C	258	PRO	0	0.018	0.000	41.517	0.000	0.000	0.000	0.000	0.000	0.000
246	C	259	TYR	0	0.074	0.022	35.019	0.001	0.001	0.000	0.000	0.000	0.000
247	C	260	GLU	-1	-0.818	-0.868	40.301	-0.015	-0.015	0.000	0.000	0.000	0.000
248	C	261	ARG	1	0.871	0.930	42.871	0.003	0.003	0.000	0.000	0.000	0.000
249	C	262	ALA	0	-0.044	-0.022	38.978	0.001	0.001	0.000	0.000	0.000	0.000
250	C	263	ILE	0	0.026	0.022	38.638	0.000	0.000	0.000	0.000	0.000	0.000
251	C	264	TYR	0	-0.031	-0.050	40.553	0.000	0.000	0.000	0.000	0.000	0.000
252	C	265	SER	0	-0.004	0.012	41.777	0.001	0.001	0.000	0.000	0.000	0.000
253	C	266	TYR	0	0.007	-0.008	34.689	0.000	0.000	0.000	0.000	0.000	0.000
254	C	267	LEU	0	-0.010	-0.007	40.071	0.000	0.000	0.000	0.000	0.000	0.000
255	C	268	SER	0	-0.013	-0.007	42.200	0.000	0.000	0.000	0.000	0.000	0.000
256	C	269	GLY	0	0.008	0.008	41.983	0.001	0.001	0.000	0.000	0.000	0.000
257	C	270	ALA	0	-0.091	-0.040	43.064	0.002	0.002	0.000	0.000	0.000	0.000
258	C	271	ILE	0	0.016	-0.001	40.140	-0.001	-0.001	0.000	0.000	0.000	0.000
259	C	272	PRO	0	-0.024	0.002	37.883	0.000	0.000	0.000	0.000	0.000	0.000
260	C	273	ASN	0	-0.012	-0.018	41.142	0.004	0.004	0.000	0.000	0.000	0.000
261	C	274	GLN	0	0.056	-0.001	41.040	0.000	0.000	0.000	0.000	0.000	0.000
262	C	275	GLU	-1	-0.920	-0.956	40.290	0.002	0.002	0.000	0.000	0.000	0.000
263	C	276	VAL	0	-0.018	0.008	36.754	0.000	0.000	0.000	0.000	0.000	0.000
264	C	277	LEU	0	-0.022	-0.008	36.344	0.000	0.000	0.000	0.000	0.000	0.000
265	C	278	GLN	0	-0.028	-0.006	36.351	0.001	0.001	0.000	0.000	0.000	0.000
266	C	279	TYR	0	-0.062	-0.034	32.673	0.003	0.003	0.000	0.000	0.000	0.000
267	C	280	SER	0	-0.047	-0.011	31.611	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	281	ASP	-1	-0.816	-0.932	27.093	0.009	0.009	0.000	0.000	0.000	0.000
269	C	282	TRP	0	0.007	0.002	26.872	-0.003	-0.003	0.000	0.000	0.000	0.000
270	C	283	GLU	-1	-0.819	-0.914	24.886	0.015	0.015	0.000	0.000	0.000	0.000
271	C	284	SER	0	0.027	0.032	28.275	-0.004	-0.004	0.000	0.000	0.000	0.000
272	C	285	ASP	-1	-0.812	-0.925	30.571	0.013	0.013	0.000	0.000	0.000	0.000
273	C	286	LEU	0	0.006	-0.001	29.664	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	287	HIS	0	0.006	0.006	30.757	-0.001	-0.001	0.000	0.000	0.000	0.000
275	C	288	ILE	0	-0.020	-0.021	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	289	HIS	0	-0.056	-0.056	35.979	0.000	0.000	0.000	0.000	0.000	0.000
277	C	290	LEU	0	-0.011	0.004	32.849	0.000	0.000	0.000	0.000	0.000	0.000
278	C	291	ASN	0	0.029	0.016	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
279	C	292	GLN	0	-0.020	-0.001	37.942	0.001	0.001	0.000	0.000	0.000	0.000
280	C	293	ILE	0	-0.061	-0.002	38.967	0.000	0.000	0.000	0.000	0.000	0.000
281	C	294	LEU	0	0.057	0.027	37.729	0.000	0.000	0.000	0.000	0.000	0.000
282	C	295	GLN	0	-0.025	0.009	41.147	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	296	THR	0	-0.113	-0.068	43.505	0.000	0.000	0.000	0.000	0.000	0.000
284	C	297	GLU	-1	-0.906	-0.969	43.503	-0.002	-0.002	0.000	0.000	0.000	0.000
285	C	298	ILE	0	-0.002	0.011	42.187	0.000	0.000	0.000	0.000	0.000	0.000
286	C	299	GLU	-1	-0.815	-0.911	46.182	-0.007	-0.007	0.000	0.000	0.000	0.000
287	C	300	ASN	0	0.004	-0.009	48.715	0.000	0.000	0.000	0.000	0.000	0.000
288	C	301	TYR	0	0.067	0.057	48.244	0.000	0.000	0.000	0.000	0.000	0.000
289	C	302	LEU	0	-0.009	-0.015	49.113	0.000	0.000	0.000	0.000	0.000	0.000
290	C	303	LEU	0	-0.054	-0.032	52.069	0.000	0.000	0.000	0.000	0.000	0.000
291	C	304	GLU	-1	-0.989	-0.997	52.067	-0.003	-0.003	0.000	0.000	0.000	0.000
292	C	305	ASN	0	-0.076	-0.037	52.860	0.000	0.000	0.000	0.000	0.000	0.000
293	C	306	ASN	0	-0.094	-0.045	55.861	0.000	0.000	0.000	0.000	0.000	0.000
294	C	307	GLN	0	0.001	0.010	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
295	C	308	VAL	0	-0.039	-0.009	53.729	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	309	GLY	0	0.008	0.007	56.302	0.000	0.000	0.000	0.000	0.000	0.000
297	C	310	THR	0	0.042	-0.012	59.024	0.000	0.000	0.000	0.000	0.000	0.000
298	C	311	ASP	-1	-0.966	-0.973	60.834	-0.006	-0.006	0.000	0.000	0.000	0.000
299	C	312	GLU	-1	-0.846	-0.932	54.971	-0.010	-0.010	0.000	0.000	0.000	0.000
300	C	313	LEU	0	-0.035	0.012	55.844	0.000	0.000	0.000	0.000	0.000	0.000
301	C	314	ILE	0	-0.021	-0.023	56.613	0.001	0.001	0.000	0.000	0.000	0.000
302	C	315	LEU	0	-0.006	-0.017	54.402	0.001	0.001	0.000	0.000	0.000	0.000
303	C	316	PRO	0	-0.041	-0.014	55.311	0.000	0.000	0.000	0.000	0.000	0.000
304	C	317	LEU	0	0.024	0.010	48.961	0.000	0.000	0.000	0.000	0.000	0.000
305	C	318	PRO	0	-0.035	-0.025	48.160	0.000	0.000	0.000	0.000	0.000	0.000
306	C	319	SER	0	0.062	0.029	49.321	0.000	0.000	0.000	0.000	0.000	0.000
307	C	320	HIS	0	-0.026	-0.002	47.605	-0.001	-0.001	0.000	0.000	0.000	0.000
308	C	321	ALA	0	0.061	0.038	44.452	0.000	0.000	0.000	0.000	0.000	0.000
309	C	322	LEU	0	-0.066	-0.023	41.585	0.001	0.001	0.000	0.000	0.000	0.000
310	C	323	THR	0	0.085	0.031	41.735	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	324	VAL	0	0.120	0.036	35.095	0.001	0.001	0.000	0.000	0.000	0.000
312	C	325	GLN	0	0.014	0.014	37.122	0.004	0.004	0.000	0.000	0.000	0.000
313	C	326	GLU	-1	-0.842	-0.930	38.136	0.021	0.021	0.000	0.000	0.000	0.000
314	C	327	VAL	0	-0.014	0.010	36.051	0.001	0.001	0.000	0.000	0.000	0.000
315	C	328	LEU	0	0.041	0.020	31.893	0.002	0.002	0.000	0.000	0.000	0.000
316	C	329	ASN	0	0.008	0.006	35.413	0.005	0.005	0.000	0.000	0.000	0.000
317	C	330	ARG	1	0.811	0.891	37.842	-0.013	-0.013	0.000	0.000	0.000	0.000
318	C	331	VAL	0	0.017	0.000	32.942	0.002	0.002	0.000	0.000	0.000	0.000
319	C	332	ALA	0	0.022	0.011	33.534	0.003	0.003	0.000	0.000	0.000	0.000
320	C	333	SER	0	-0.091	-0.030	34.615	0.002	0.002	0.000	0.000	0.000	0.000
321	C	334	ARG	1	0.863	0.937	35.860	-0.018	-0.018	0.000	0.000	0.000	0.000
322	C	335	HIS	1	0.753	0.882	31.038	-0.029	-0.029	0.000	0.000	0.000	0.000
323	C	336	PRO	0	0.046	0.051	31.370	0.003	0.003	0.000	0.000	0.000	0.000
324	C	337	SER	0	0.051	0.015	28.841	0.001	0.001	0.000	0.000	0.000	0.000
325	C	338	GLU	-1	-0.871	-0.955	26.746	0.047	0.047	0.000	0.000	0.000	0.000
326	C	339	SER	0	-0.036	-0.038	27.156	-0.002	-0.002	0.000	0.000	0.000	0.000
327	C	340	GLU	-1	-0.924	-0.977	28.837	0.078	0.078	0.000	0.000	0.000	0.000
328	C	341	HIS	0	-0.072	-0.019	20.086	-0.002	-0.002	0.000	0.000	0.000	0.000
329	C	342	PRO	0	0.002	-0.020	22.367	-0.007	-0.007	0.000	0.000	0.000	0.000
330	C	343	ILE	0	0.048	0.021	19.282	-0.007	-0.007	0.000	0.000	0.000	0.000
331	C	344	ARG	1	0.938	0.971	22.470	-0.066	-0.066	0.000	0.000	0.000	0.000
332	C	345	VAL	0	0.000	0.015	24.869	-0.010	-0.010	0.000	0.000	0.000	0.000
333	C	346	LEU	0	-0.031	-0.001	22.064	-0.006	-0.006	0.000	0.000	0.000	0.000
334	C	347	MET	0	-0.028	-0.002	21.376	-0.008	-0.008	0.000	0.000	0.000	0.000
335	C	348	ALA	0	0.040	0.019	26.009	-0.007	-0.007	0.000	0.000	0.000	0.000
336	C	349	SER	0	-0.035	-0.017	28.376	-0.004	-0.004	0.000	0.000	0.000	0.000
337	C	350	VAL	0	0.006	0.009	25.566	-0.003	-0.003	0.000	0.000	0.000	0.000
338	C	351	ILE	0	-0.010	0.004	28.952	-0.005	-0.005	0.000	0.000	0.000	0.000
339	C	352	LEU	0	-0.058	-0.038	31.077	-0.003	-0.003	0.000	0.000	0.000	0.000
340	C	353	ASP	-1	-0.921	-0.947	32.173	0.006	0.006	0.000	0.000	0.000	0.000
341	C	354	SER	0	0.041	0.032	32.638	0.001	0.001	0.000	0.000	0.000	0.000
342	C	355	LEU	0	0.001	-0.006	26.058	0.005	0.005	0.000	0.000	0.000	0.000
343	C	356	PRO	0	0.027	0.023	29.655	0.006	0.006	0.000	0.000	0.000	0.000
344	C	357	SER	0	-0.018	-0.036	30.842	0.003	0.003	0.000	0.000	0.000	0.000
345	C	358	VAL	0	0.018	-0.005	28.259	0.003	0.003	0.000	0.000	0.000	0.000
346	C	359	ILE	0	-0.017	0.021	25.428	0.008	0.008	0.000	0.000	0.000	0.000
347	C	360	HIS	1	0.925	0.958	28.205	-0.033	-0.033	0.000	0.000	0.000	0.000
348	C	361	SER	0	-0.038	0.010	30.870	0.004	0.004	0.000	0.000	0.000	0.000
349	C	362	SER	0	-0.012	-0.027	26.363	0.006	0.006	0.000	0.000	0.000	0.000
350	C	363	VAL	0	-0.005	-0.004	27.420	0.009	0.009	0.000	0.000	0.000	0.000
351	C	364	GLU	-1	-0.912	-0.965	28.805	0.054	0.054	0.000	0.000	0.000	0.000
352	C	365	MET	0	-0.146	-0.042	28.682	0.005	0.005	0.000	0.000	0.000	0.000
353	C	366	LEU	0	-0.009	-0.015	24.919	0.015	0.015	0.000	0.000	0.000	0.000
354	C	367	LEU	0	-0.035	-0.010	29.278	-0.007	-0.007	0.000	0.000	0.000	0.000
355	C	378	ASP	-1	-0.936	-0.965	27.264	0.138	0.138	0.000	0.000	0.000	0.000
356	C	379	ILE	0	-0.005	-0.015	23.569	0.013	0.013	0.000	0.000	0.000	0.000
357	C	380	ILE	0	-0.073	-0.047	21.825	0.014	0.014	0.000	0.000	0.000	0.000
358	C	381	ASP	-1	-0.871	-0.915	21.433	0.239	0.239	0.000	0.000	0.000	0.000
359	C	382	LYS	1	0.878	0.941	20.107	-0.135	-0.135	0.000	0.000	0.000	0.000
360	C	383	PRO	0	-0.009	-0.012	15.236	-0.018	-0.018	0.000	0.000	0.000	0.000
361	C	384	TYR	0	0.051	-0.028	15.349	-0.039	-0.039	0.000	0.000	0.000	0.000
362	C	385	LEU	0	0.071	0.041	16.356	-0.033	-0.033	0.000	0.000	0.000	0.000
363	C	386	LEU	0	0.058	0.037	19.244	-0.022	-0.022	0.000	0.000	0.000	0.000
364	C	387	ARG	1	0.901	1.037	11.367	-0.280	-0.280	0.000	0.000	0.000	0.000
365	C	388	ILE	0	0.008	0.004	16.652	-0.028	-0.028	0.000	0.000	0.000	0.000
366	C	389	VAL	0	0.054	0.028	18.211	-0.021	-0.021	0.000	0.000	0.000	0.000
367	C	390	THR	0	-0.005	-0.021	19.081	-0.016	-0.016	0.000	0.000	0.000	0.000
368	C	391	HIS	0	-0.027	-0.030	14.992	-0.030	-0.030	0.000	0.000	0.000	0.000
369	C	392	LEU	0	0.015	0.019	19.001	-0.012	-0.012	0.000	0.000	0.000	0.000
370	C	393	ALA	0	0.021	0.007	21.609	-0.008	-0.008	0.000	0.000	0.000	0.000
371	C	394	ILE	0	-0.082	-0.033	20.154	-0.006	-0.006	0.000	0.000	0.000	0.000
372	C	395	CYS	0	0.020	-0.006	20.158	-0.007	-0.007	0.000	0.000	0.000	0.000
373	C	396	LEU	0	-0.006	0.002	22.923	-0.003	-0.003	0.000	0.000	0.000	0.000
374	C	397	ASP	-1	-0.797	-0.921	26.294	0.002	0.002	0.000	0.000	0.000	0.000
375	C	398	ILE	0	-0.093	-0.019	22.465	-0.003	-0.003	0.000	0.000	0.000	0.000
376	C	399	ILE	0	-0.036	-0.028	24.145	-0.003	-0.003	0.000	0.000	0.000	0.000
377	C	400	ASN	0	-0.024	-0.006	28.095	-0.002	-0.002	0.000	0.000	0.000	0.000
378	C	401	PRO	0	-0.024	0.000	30.798	0.004	0.004	0.000	0.000	0.000	0.000
379	C	402	GLY	0	-0.036	-0.019	31.893	0.000	0.000	0.000	0.000	0.000	0.000
380	C	403	SER	0	-0.070	-0.036	29.831	0.003	0.003	0.000	0.000	0.000	0.000
381	C	404	VAL	0	-0.037	-0.007	27.288	0.004	0.004	0.000	0.000	0.000	0.000
382	C	405	GLU	-1	-0.880	-0.943	30.728	0.023	0.023	0.000	0.000	0.000	0.000
383	C	406	GLU	-1	-0.957	-1.013	31.210	0.006	0.006	0.000	0.000	0.000	0.000
384	C	407	VAL	0	0.003	0.013	30.956	0.001	0.001	0.000	0.000	0.000	0.000
385	C	408	ASP	-1	-0.814	-0.939	29.072	0.043	0.043	0.000	0.000	0.000	0.000
386	C	409	LYS	1	0.968	1.016	26.448	0.001	0.001	0.000	0.000	0.000	0.000
387	C	410	SER	0	0.031	0.008	25.895	0.002	0.002	0.000	0.000	0.000	0.000
388	C	411	LYS	1	0.905	0.971	26.523	-0.047	-0.047	0.000	0.000	0.000	0.000
389	C	412	LEU	0	0.036	0.034	23.269	0.011	0.011	0.000	0.000	0.000	0.000
390	C	413	ILE	0	0.032	0.005	21.523	0.009	0.009	0.000	0.000	0.000	0.000
391	C	414	THR	0	-0.036	-0.019	22.018	0.000	0.000	0.000	0.000	0.000	0.000
392	C	415	THR	0	0.001	-0.014	22.662	0.003	0.003	0.000	0.000	0.000	0.000
393	C	416	TYR	0	0.016	0.022	13.779	0.034	0.034	0.000	0.000	0.000	0.000
394	C	417	ILE	0	0.020	0.005	18.362	0.005	0.005	0.000	0.000	0.000	0.000
395	C	418	SER	0	-0.117	-0.072	18.925	0.001	0.001	0.000	0.000	0.000	0.000
396	C	419	LEU	0	0.033	-0.008	16.320	0.020	0.020	0.000	0.000	0.000	0.000
397	C	420	LEU	0	0.000	0.015	13.757	0.032	0.032	0.000	0.000	0.000	0.000
398	C	421	LYS	1	0.907	0.972	14.421	-0.069	-0.069	0.000	0.000	0.000	0.000
399	C	422	LEU	0	-0.031	-0.007	15.371	-0.001	-0.001	0.000	0.000	0.000	0.000
400	C	423	GLN	0	-0.006	-0.008	9.816	0.117	0.117	0.000	0.000	0.000	0.000
401	C	424	GLY	0	-0.064	-0.010	10.843	-0.003	-0.003	0.000	0.000	0.000	0.000
402	C	425	LEU	0	0.015	-0.002	8.546	-0.051	-0.051	0.000	0.000	0.000	0.000
403	C	426	TYR	0	-0.040	-0.051	12.758	0.003	0.003	0.000	0.000	0.000	0.000
404	C	427	GLU	-1	-0.929	-0.967	11.099	-0.501	-0.501	0.000	0.000	0.000	0.000
405	C	428	ASN	0	0.052	0.022	11.719	0.043	0.043	0.000	0.000	0.000	0.000
406	C	429	ILE	0	0.015	0.016	15.540	0.019	0.019	0.000	0.000	0.000	0.000
407	C	430	PRO	0	-0.008	-0.006	18.142	0.013	0.013	0.000	0.000	0.000	0.000
408	C	431	ILE	0	-0.012	0.010	16.505	0.010	0.010	0.000	0.000	0.000	0.000
409	C	432	TYR	0	0.045	0.003	14.476	0.001	0.001	0.000	0.000	0.000	0.000
410	C	433	ALA	0	0.039	0.023	20.460	0.012	0.012	0.000	0.000	0.000	0.000
411	C	434	THR	0	-0.070	-0.032	22.644	0.004	0.004	0.000	0.000	0.000	0.000
412	C	435	PHE	0	-0.040	-0.034	21.807	0.002	0.002	0.000	0.000	0.000	0.000
413	C	436	LEU	0	0.025	0.032	27.050	0.006	0.006	0.000	0.000	0.000	0.000
414	C	437	ASN	0	0.013	0.010	29.526	-0.006	-0.006	0.000	0.000	0.000	0.000
415	C	438	GLU	-1	-0.905	-0.967	29.720	0.014	0.014	0.000	0.000	0.000	0.000
416	C	439	SER	0	0.019	0.008	26.728	0.000	0.000	0.000	0.000	0.000	0.000
417	C	440	ASP	-1	-0.979	-0.981	27.984	-0.015	-0.015	0.000	0.000	0.000	0.000
418	C	441	CYS	0	-0.086	-0.029	29.650	0.002	0.002	0.000	0.000	0.000	0.000
419	C	442	LEU	0	-0.097	-0.043	23.812	0.005	0.005	0.000	0.000	0.000	0.000

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