FMO DATABASE

FMODB ID: 3792L

Calculation Name: 1C3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0I0

Base Structure: X-ray

Registration Date: 2023-09-27

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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7289878.388099
FMO2-HF: Nuclear repulsion	7116874.715919
FMO2-HF: Total energy	-173003.67218
FMO2-MP2: Total energy	-173513.005291

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-7.525	-2.671	3.743	-2.29	-6.309	0.005

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	ARG	1	0.886	0.979	2.152	-3.428	-1.450	1.705	-1.105	-2.579	0.007
4	A	5	TYR	0	-0.062	-0.053	2.495	-1.385	1.017	2.040	-1.131	-3.311	-0.002
5	A	6	SER	0	-0.008	-0.009	4.492	-0.076	0.153	-0.001	-0.028	-0.201	0.000
6	A	7	LEU	0	-0.021	-0.031	6.476	0.178	0.178	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.033	-0.031	10.238	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.031	0.013	13.052	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.013	0.054	9.761	0.027	0.027	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.940	0.950	8.447	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.869	-0.935	9.640	0.100	0.100	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.021	0.010	12.199	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	TRP	0	0.019	0.002	8.957	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.010	0.019	10.561	0.072	0.072	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.811	-0.934	12.489	0.045	0.045	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.880	-0.935	15.032	0.035	0.035	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.009	-0.005	14.883	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.894	0.966	15.462	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.022	0.017	17.233	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.900	0.945	17.850	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.914	0.976	14.445	0.043	0.043	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.006	-0.023	19.202	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.010	0.008	23.222	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.928	-0.973	22.992	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.006	-0.001	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.777	-0.881	26.974	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.024	-0.011	29.140	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.034	0.000	29.880	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.036	0.008	30.812	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.005	-0.010	33.256	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.872	0.943	34.215	0.022	0.022	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.005	0.018	35.684	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.042	-0.020	36.221	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.788	-0.864	39.207	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.917	-0.941	39.390	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.026	-0.013	40.282	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.069	-0.020	43.527	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.039	-0.022	42.225	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.009	0.008	38.862	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.031	-0.012	43.140	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.895	0.932	43.170	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.017	-0.019	42.247	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.009	0.006	38.013	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.001	-0.022	34.772	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.903	-0.938	35.743	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.795	0.865	36.793	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.021	0.010	32.576	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.916	0.965	31.591	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.029	-0.011	32.340	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.042	-0.022	34.152	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.008	0.005	29.555	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.873	0.931	28.135	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.015	-0.017	21.383	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.849	-0.924	24.328	0.047	0.047	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.003	-0.015	17.889	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.846	-0.902	21.286	0.066	0.066	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.024	0.016	22.813	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.010	-0.022	22.192	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.892	0.941	16.160	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.801	0.906	21.914	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.017	-0.003	25.172	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.922	-0.980	20.095	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.865	-0.916	23.126	0.037	0.037	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.833	0.925	24.958	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.086	-0.051	26.331	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.050	-0.019	23.978	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.003	-0.016	23.816	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.826	-0.908	19.424	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.030	-0.029	22.238	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.018	0.014	24.413	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.009	0.006	24.396	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.021	0.002	23.727	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.017	-0.007	25.726	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.900	-0.943	29.114	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.021	0.005	28.290	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.002	0.004	27.071	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.018	0.014	30.343	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.112	-0.067	31.909	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.036	-0.008	28.147	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.021	-0.003	33.533	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.016	0.017	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.886	-0.966	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.784	-0.860	38.242	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.023	-0.010	36.388	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.902	0.943	37.108	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.034	-0.030	38.565	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.027	0.019	29.107	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	HIS	1	0.832	0.903	28.446	0.023	0.023	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.006	0.008	32.784	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.068	0.034	36.071	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.058	-0.015	30.129	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.052	-0.023	28.745	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.029	-0.002	25.097	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.044	0.023	23.743	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.694	-0.822	25.207	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.011	0.007	23.469	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.045	-0.026	19.653	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.760	-0.876	20.527	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.031	0.026	21.962	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.015	-0.004	20.006	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	ASN	0	0.008	-0.020	16.104	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.013	0.014	18.128	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.014	-0.003	20.310	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.040	-0.011	15.064	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.007	-0.004	14.337	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.028	0.027	16.874	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.940	-0.971	17.275	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.020	-0.010	13.407	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.034	0.007	15.230	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.984	0.988	17.699	0.081	0.081	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.004	0.012	14.605	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.042	-0.025	12.560	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.014	-0.002	16.449	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.848	-0.930	20.217	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.031	-0.019	16.691	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.019	-0.022	18.852	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.917	0.957	20.192	0.090	0.090	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.888	-0.930	21.378	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.022	-0.019	19.418	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.080	-0.046	21.889	0.009	0.009	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.874	-0.930	25.109	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.050	-0.026	23.061	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.054	-0.030	22.635	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.010	0.016	26.381	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.884	-0.930	28.698	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.042	-0.023	26.242	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.023	-0.022	29.429	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.040	-0.046	31.405	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.868	0.954	28.879	0.021	0.021	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.004	-0.002	29.766	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.938	0.994	34.432	0.023	0.023	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.040	-0.027	36.641	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.013	-0.004	34.645	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.030	-0.008	36.679	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.003	-0.003	33.408	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.015	0.019	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.005	-0.005	34.318	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.833	0.903	31.067	0.014	0.014	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.027	0.011	32.642	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	HIS	0	0.021	0.001	32.178	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.008	0.008	30.985	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.017	-0.009	31.650	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	HIS	0	-0.047	-0.028	35.179	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.013	37.220	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.902	-0.957	38.742	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.013	-0.021	38.582	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.013	0.006	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.005	-0.016	36.421	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.032	-0.009	27.506	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.078	0.047	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.011	-0.008	32.310	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.814	0.911	28.064	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.021	-0.006	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	LEU	0	0.009	0.015	27.978	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.011	0.005	29.320	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.020	-0.024	24.025	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.053	0.031	25.044	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.022	-0.011	27.002	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.896	-0.946	22.968	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	161	MET	0	0.014	0.021	19.929	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	162	LYS	1	1.004	1.002	23.678	0.056	0.056	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.885	0.947	26.217	0.076	0.076	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.027	0.001	21.081	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.019	0.023	22.526	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.023	-0.005	24.055	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.868	0.929	23.089	0.114	0.114	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.024	0.030	18.064	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.876	-0.952	21.637	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.973	0.986	24.570	0.089	0.089	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.008	0.007	20.268	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.004	-0.004	20.453	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.952	-0.965	22.285	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.935	-0.972	23.481	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.001	0.001	19.438	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.072	-0.041	22.554	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.046	-0.029	24.788	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.022	0.017	25.001	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.743	0.884	26.684	0.056	0.056	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.053	-0.041	28.558	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.067	0.027	31.305	0.003	0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.036	0.017	32.346	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.079	-0.044	32.295	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.033	-0.005	32.175	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.003	0.006	33.344	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.024	-0.009	33.917	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.041	-0.063	34.695	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.064	-0.011	38.275	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.050	-0.033	36.551	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.004	0.004	34.351	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.022	0.017	37.807	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.090	0.048	37.413	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.861	-0.935	37.696	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.049	-0.039	35.369	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.755	-0.838	32.243	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.958	-0.977	33.445	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.912	0.964	34.855	0.024	0.024	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.019	0.020	31.763	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.022	-0.007	28.090	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.035	-0.018	30.123	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.111	-0.085	31.581	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.029	-0.012	26.214	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.033	0.006	26.614	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.075	-0.034	24.015	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.895	0.951	28.089	0.073	0.073	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.081	0.024	29.421	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.792	-0.880	28.064	-0.080	-0.080	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.070	-0.027	30.742	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.064	0.028	33.139	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.028	0.006	30.031	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	THR	0	0.060	0.040	29.494	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.030	-0.015	27.825	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	VAL	0	-0.046	-0.029	24.521	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	-0.003	-0.001	23.996	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.009	0.015	24.637	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.782	0.831	19.251	0.126	0.126	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.900	-0.950	22.023	-0.117	-0.117	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.855	0.912	23.148	0.082	0.082	0.000	0.000	0.000	0.000
218	A	219	HIS	0	0.033	0.009	17.920	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.031	0.024	18.272	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	221	PHE	0	0.013	0.022	19.828	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.025	-0.022	14.504	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.001	-0.012	12.972	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.001	-0.001	16.216	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.068	-0.034	18.859	0.010	0.010	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.019	-0.025	12.633	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.023	0.022	14.977	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	ILE	0	-0.036	-0.013	15.991	0.022	0.022	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.030	-0.020	16.701	0.020	0.020	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.020	0.011	13.300	0.015	0.015	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.026	0.013	15.122	0.023	0.023	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.029	0.021	17.688	0.023	0.023	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.021	-0.018	14.748	0.021	0.021	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.845	-0.908	15.744	-0.117	-0.117	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.850	0.925	17.061	0.095	0.095	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.002	0.000	19.659	0.014	0.014	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.003	-0.001	16.388	0.014	0.014	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.015	-0.022	18.348	0.018	0.018	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.849	-0.894	20.235	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.036	0.000	20.268	0.008	0.008	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.888	0.941	16.731	0.012	0.012	0.000	0.000	0.000	0.000
241	A	242	HIS	0	-0.015	-0.008	21.037	0.011	0.011	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.033	-0.018	24.525	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	GLN	0	0.037	0.030	21.117	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.856	0.934	24.687	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	246	THR	0	0.047	0.004	25.777	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.849	-0.925	28.516	0.012	0.012	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.066	-0.010	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.038	-0.021	28.044	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.733	-0.850	28.759	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.000	-0.001	24.167	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.861	-0.932	23.504	0.028	0.028	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.756	-0.869	16.891	0.037	0.037	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.021	0.008	18.968	0.007	0.007	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.015	-0.020	18.399	0.010	0.010	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.848	0.908	18.456	-0.075	-0.075	0.000	0.000	0.000	0.000
256	A	257	LYS	1	1.048	1.047	19.397	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.009	-0.011	22.833	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.031	0.013	24.653	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.969	0.975	27.062	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.024	0.017	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.007	0.010	27.513	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	SER	0	0.015	0.008	27.623	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.005	0.001	24.380	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	MET	0	0.028	0.009	26.075	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.005	0.001	26.569	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	HIS	0	0.078	0.029	28.147	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.905	0.957	23.803	-0.059	-0.059	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.860	0.952	22.363	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.043	0.033	18.549	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	271	PRO	0	0.036	0.038	18.319	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	ILE	0	0.031	0.003	12.521	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.070	-0.038	12.543	0.024	0.024	0.000	0.000	0.000	0.000
273	A	274	CYS	0	-0.009	0.003	12.791	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.946	-0.975	13.695	0.051	0.051	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.918	0.962	7.161	-0.222	-0.222	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.005	0.002	9.711	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.004	-0.011	11.865	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	279	GLY	0	-0.054	-0.026	9.940	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.016	0.001	5.294	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	281	SER	0	0.018	0.002	8.839	-0.114	-0.114	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.916	0.959	10.840	0.061	0.061	0.000	0.000	0.000	0.000
282	A	283	MET	0	0.005	0.011	5.864	0.103	0.103	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.043	-0.003	9.297	-0.096	-0.096	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.865	0.906	11.455	0.209	0.209	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.029	-0.005	10.880	0.027	0.027	0.000	0.000	0.000	0.000
286	A	287	TYR	0	0.049	0.018	6.065	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.009	0.006	12.754	0.029	0.029	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.874	-0.929	16.522	-0.174	-0.174	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.001	0.007	13.667	0.015	0.015	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.016	-0.033	15.350	0.012	0.012	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.033	-0.029	17.680	0.025	0.025	0.000	0.000	0.000	0.000
292	A	293	GLU	-1	-0.965	-0.980	19.782	-0.145	-0.145	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.035	-0.023	16.716	0.019	0.019	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.024	-0.007	21.075	0.010	0.010	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.046	-0.007	24.200	0.010	0.010	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.039	-0.013	22.691	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.051	-0.033	26.541	0.009	0.009	0.000	0.000	0.000	0.000
298	A	299	HIS	0	-0.003	-0.003	29.640	0.001	0.001	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.898	-0.960	31.042	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.800	0.878	22.860	0.075	0.075	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.754	-0.846	24.166	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	303	ILE	0	-0.001	-0.020	20.882	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.040	-0.042	20.325	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.058	0.030	18.421	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.035	0.002	16.735	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.026	-0.033	14.585	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.079	0.047	12.852	-0.047	-0.047	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.770	-0.867	12.026	-0.259	-0.259	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.910	0.957	11.005	0.075	0.075	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.032	-0.005	6.977	0.090	0.090	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.013	0.003	7.773	-0.168	-0.168	0.000	0.000	0.000	0.000
312	A	313	PHE	0	0.000	0.012	9.679	-0.056	-0.056	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.054	0.021	6.835	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.896	-0.936	4.450	-2.560	-2.315	-0.001	-0.026	-0.218	0.000
315	A	316	ALA	0	-0.011	-0.017	5.845	-0.140	-0.140	0.000	0.000	0.000	0.000
316	A	317	THR	0	0.015	-0.011	8.976	0.060	0.060	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.007	-0.011	5.476	0.154	0.154	0.000	0.000	0.000	0.000
318	A	319	THR	0	-0.015	-0.003	5.383	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.011	-0.010	7.129	0.242	0.242	0.000	0.000	0.000	0.000
320	A	321	TYR	0	0.023	0.018	10.209	0.098	0.098	0.000	0.000	0.000	0.000
321	A	322	TYR	0	0.014	0.009	7.945	0.175	0.175	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.066	-0.038	9.651	0.106	0.106	0.000	0.000	0.000	0.000
323	A	324	ILE	0	0.044	0.033	11.652	0.064	0.064	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.035	0.041	13.266	0.045	0.045	0.000	0.000	0.000	0.000
325	A	326	THR	0	-0.063	-0.044	11.180	0.060	0.060	0.000	0.000	0.000	0.000
326	A	327	ALA	0	-0.003	-0.010	13.861	0.032	0.032	0.000	0.000	0.000	0.000
327	A	328	THR	0	0.015	-0.011	16.571	0.021	0.021	0.000	0.000	0.000	0.000
328	A	329	ASN	0	-0.010	-0.001	16.694	0.014	0.014	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.041	-0.034	16.324	0.014	0.014	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.023	-0.002	18.985	0.008	0.008	0.000	0.000	0.000	0.000
331	A	332	ARG	1	0.964	0.988	21.725	0.044	0.044	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.083	-0.046	20.753	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	MET	0	-0.075	-0.008	22.468	0.006	0.006	0.000	0.000	0.000	0.000
334	A	335	LYS	1	0.815	0.921	23.766	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	336	VAL	0	0.028	0.005	27.006	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.051	-0.034	29.282	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.789	-0.908	32.203	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	339	GLU	-1	-0.911	-0.958	35.122	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	ARG	1	0.870	0.945	32.896	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	341	MET	0	-0.046	-0.021	30.428	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	342	LYS	1	1.000	1.011	35.149	0.005	0.005	0.000	0.000	0.000	0.000
342	A	343	LYS	1	0.968	0.986	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	344	ASN	0	-0.080	-0.066	33.299	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.045	-0.017	37.475	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	346	ASP	-1	-0.896	-0.949	39.715	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.011	0.009	36.570	0.001	0.001	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.051	-0.035	40.350	0.001	0.001	0.000	0.000	0.000	0.000
348	A	349	LYS	1	0.895	0.963	42.827	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.092	0.035	45.188	0.000	0.000	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.010	-0.006	44.691	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.032	-0.005	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	353	PHE	0	0.016	0.017	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.016	-0.009	46.427	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	GLN	0	0.044	0.003	47.127	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	ARG	1	0.969	0.991	48.470	0.012	0.012	0.000	0.000	0.000	0.000
356	A	357	VAL	0	0.041	0.029	50.957	0.000	0.000	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.041	-0.026	51.505	0.000	0.000	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.014	-0.020	50.728	0.000	0.000	0.000	0.000	0.000	0.000
359	A	360	LYS	1	0.942	1.001	54.576	0.010	0.010	0.000	0.000	0.000	0.000
360	A	361	LEU	0	0.000	-0.012	56.665	0.000	0.000	0.000	0.000	0.000	0.000
361	A	362	ILE	0	-0.055	-0.023	55.773	0.000	0.000	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.947	-0.965	58.173	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	364	LYS	1	0.772	0.873	60.316	0.008	0.008	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.004	0.003	62.834	0.001	0.001	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.029	0.003	60.637	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	THR	0	0.046	0.017	61.076	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.915	0.949	50.293	0.014	0.014	0.000	0.000	0.000	0.000
368	A	369	LYS	1	0.820	0.885	56.670	0.009	0.009	0.000	0.000	0.000	0.000
369	A	370	GLU	-1	-0.784	-0.899	58.052	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	371	ALA	0	0.031	0.023	56.653	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	TYR	0	-0.035	-0.017	49.175	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.796	-0.876	54.403	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	374	ILE	0	-0.024	-0.005	56.497	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	VAL	0	-0.001	-0.001	51.161	0.000	0.000	0.000	0.000	0.000	0.000
375	A	376	GLN	0	0.004	0.005	50.491	0.001	0.001	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.903	0.932	52.356	0.006	0.006	0.000	0.000	0.000	0.000
377	A	378	ASN	0	-0.056	-0.047	54.167	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	ALA	0	0.002	0.008	48.699	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	LEU	0	-0.008	-0.001	49.090	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	LYS	1	0.937	0.969	50.470	0.004	0.004	0.000	0.000	0.000	0.000
381	A	382	THR	0	0.011	0.012	47.828	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	TRP	0	-0.060	-0.022	40.651	0.000	0.000	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.048	-0.019	46.546	0.001	0.001	0.000	0.000	0.000	0.000
384	A	385	SER	0	-0.023	-0.017	48.986	0.001	0.001	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.877	-0.958	47.390	0.002	0.002	0.000	0.000	0.000	0.000
386	A	387	LYS	1	0.724	0.877	49.827	0.002	0.002	0.000	0.000	0.000	0.000
387	A	388	HIS	0	0.076	0.019	47.076	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	PHE	0	0.001	-0.007	49.433	0.000	0.000	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.003	0.001	51.322	0.000	0.000	0.000	0.000	0.000	0.000
390	A	391	GLU	-1	-0.786	-0.887	53.318	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	392	TYR	0	-0.022	-0.033	52.580	0.000	0.000	0.000	0.000	0.000	0.000
392	A	393	LEU	0	-0.040	-0.007	53.209	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.037	-0.035	57.091	0.000	0.000	0.000	0.000	0.000	0.000
394	A	395	GLU	-1	-0.896	-0.938	59.304	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	396	ASP	-1	-0.809	-0.869	59.514	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.820	-0.915	61.540	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	398	GLU	-1	-0.840	-0.919	62.504	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	399	VAL	0	-0.010	-0.004	58.712	0.000	0.000	0.000	0.000	0.000	0.000
399	A	400	LYS	1	0.787	0.899	61.682	0.005	0.005	0.000	0.000	0.000	0.000
400	A	401	LYS	1	0.783	0.888	64.394	0.005	0.005	0.000	0.000	0.000	0.000
401	A	402	LEU	0	-0.024	-0.001	62.612	0.000	0.000	0.000	0.000	0.000	0.000
402	A	403	VAL	0	-0.063	-0.037	59.196	0.000	0.000	0.000	0.000	0.000	0.000
403	A	404	THR	0	0.009	0.019	62.626	0.000	0.000	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.947	0.959	59.369	0.003	0.003	0.000	0.000	0.000	0.000
405	A	406	GLU	-1	-0.879	-0.930	59.020	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	407	GLU	-1	-0.772	-0.876	58.193	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	408	LEU	0	-0.023	-0.024	55.760	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.931	-0.977	54.718	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.912	-0.938	53.389	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.098	-0.059	52.180	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	PHE	0	-0.057	-0.033	49.081	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.867	-0.922	48.527	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	414	ILE	0	-0.019	-0.031	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	415	SER	0	-0.015	0.003	44.925	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	416	TYR	0	0.024	0.007	46.602	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	417	TYR	0	-0.009	-0.018	42.259	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.033	-0.012	40.202	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.917	0.974	42.991	0.016	0.016	0.000	0.000	0.000	0.000
419	A	420	HIS	0	0.013	0.008	43.241	0.000	0.000	0.000	0.000	0.000	0.000
420	A	421	VAL	0	-0.010	-0.012	38.316	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.812	-0.915	39.796	-0.021	-0.021	0.000	0.000	0.000	0.000
422	A	423	HIS	0	0.007	0.012	41.592	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	424	ILE	0	-0.052	-0.027	36.310	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	425	PHE	0	0.007	-0.019	34.221	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	426	GLU	-1	-0.922	-0.965	37.816	-0.026	-0.026	0.000	0.000	0.000	0.000
426	A	427	ARG	1	0.909	0.965	37.662	0.033	0.033	0.000	0.000	0.000	0.000
427	A	428	PHE	0	-0.058	-0.025	32.031	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	429	GLU	-1	-0.881	-0.917	35.713	-0.031	-0.031	0.000	0.000	0.000	0.000
429	A	430	LYS	1	0.890	0.938	38.338	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)