FMO DATABASE

FMODB ID: 176ZZ

Calculation Name: 4Q65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q65

Chain ID: A

ChEMBL ID:

UniProt ID: P75742

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	464
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8600009.248092
FMO2-HF: Nuclear repulsion	8420264.480342
FMO2-HF: Total energy	-179744.767751
FMO2-MP2: Total energy	-180262.750977

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
-1.943	-0.225	3.878	-2.505	-3.09	-0.008

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.027

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	8	PRO	0	0.038	0.028	3.867	-1.521	0.082	-0.020	-0.826	-0.756	0.003
4	A	9	ARG	1	0.976	0.963	7.026	1.166	1.166	0.000	0.000	0.000	0.000
5	A	10	ALA	0	0.017	0.014	8.181	0.085	0.085	0.000	0.000	0.000	0.000
6	A	11	ILE	0	0.051	0.035	6.676	0.123	0.123	0.000	0.000	0.000	0.000
7	A	12	TYR	0	0.045	0.019	2.174	-2.101	-2.691	3.890	-1.421	-1.879	-0.012
8	A	13	TYR	0	-0.055	-0.022	8.696	0.132	0.132	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.014	0.006	12.279	0.077	0.077	0.000	0.000	0.000	0.000
10	A	15	VAL	0	0.022	-0.002	9.286	0.068	0.068	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.014	-0.007	12.269	0.068	0.068	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.035	-0.014	13.907	0.052	0.052	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.008	-0.025	15.905	0.033	0.033	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.007	0.019	15.103	0.027	0.027	0.000	0.000	0.000	0.000
15	A	20	TRP	0	-0.001	0.001	17.362	0.032	0.032	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.843	-0.918	19.965	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.020	-0.035	20.200	0.017	0.017	0.000	0.000	0.000	0.000
18	A	23	PHE	0	-0.030	-0.009	21.352	0.013	0.013	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.023	-0.037	23.000	0.012	0.012	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.013	0.008	25.309	0.009	0.009	0.000	0.000	0.000	0.000
21	A	26	TYR	0	0.023	-0.002	23.870	0.010	0.010	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.026	0.011	26.815	0.007	0.007	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.023	-0.001	28.540	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.882	0.919	30.255	0.032	0.032	0.000	0.000	0.000	0.000
25	A	30	ALA	0	-0.053	-0.025	30.610	0.004	0.004	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.027	0.005	32.542	0.004	0.004	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.047	-0.010	34.618	0.002	0.002	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.026	0.006	36.515	0.001	0.001	0.000	0.000	0.000	0.000
29	A	34	LEU	0	0.026	0.020	38.083	0.001	0.001	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.011	-0.007	38.899	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.031	-0.028	39.864	0.001	0.001	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.021	-0.003	42.539	0.000	0.000	0.000	0.000	0.000	0.000
33	A	38	ASN	0	-0.042	-0.031	43.117	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.090	-0.052	43.580	0.001	0.001	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.000	0.019	42.867	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.918	0.953	46.261	0.022	0.022	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.036	0.001	44.849	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	ASN	0	0.039	0.022	48.700	0.000	0.000	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.677	-0.814	46.581	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	45	THR	0	0.045	0.030	46.050	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.045	-0.020	46.823	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.001	0.008	43.395	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	TYR	0	0.005	-0.013	42.041	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.715	-0.845	42.007	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.026	0.000	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.006	-0.005	34.694	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.020	-0.014	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.012	0.005	38.402	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.015	-0.026	31.491	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	55	CYS	0	-0.042	-0.025	33.659	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.018	33.790	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.007	-0.019	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.033	-0.005	29.704	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	59	TYR	0	0.006	0.004	28.628	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.034	-0.014	32.116	0.002	0.002	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.023	-0.029	32.676	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	PRO	0	-0.002	0.003	28.138	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.028	0.000	29.956	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.026	-0.019	32.388	0.000	0.000	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.008	-0.013	31.267	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.068	0.024	27.832	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	67	PHE	0	0.026	0.019	28.731	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.027	-0.021	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.057	-0.032	26.304	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.814	-0.888	26.878	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.797	0.881	28.614	0.065	0.065	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.105	-0.034	31.331	0.003	0.003	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.029	-0.001	28.720	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.047	0.020	26.065	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	ASN	0	0.047	-0.016	21.820	0.002	0.002	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.968	0.990	20.224	0.180	0.180	0.000	0.000	0.000	0.000
72	A	77	MET	0	-0.038	-0.034	22.067	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.032	0.006	25.480	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.036	0.042	19.879	0.007	0.007	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.008	0.007	22.872	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.032	-0.019	24.112	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.031	0.025	26.618	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.070	0.023	23.243	0.007	0.007	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.036	-0.008	25.358	0.005	0.005	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.030	-0.006	28.087	0.006	0.006	0.000	0.000	0.000	0.000
81	A	86	MET	0	0.012	0.017	25.801	0.004	0.004	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.009	0.022	27.083	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.013	-0.010	28.959	0.006	0.006	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.031	0.004	32.329	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	HIS	0	-0.006	-0.027	28.848	0.007	0.007	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.026	-0.010	31.838	0.003	0.003	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.069	-0.030	34.211	0.004	0.004	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.010	0.007	34.691	0.003	0.003	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.008	0.011	36.177	0.003	0.003	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.030	-0.015	37.316	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.013	-0.025	40.017	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.875	-0.909	41.865	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	98	ILE	0	-0.055	-0.020	44.772	0.002	0.002	0.000	0.000	0.000	0.000
94	A	99	HIS	0	0.047	0.034	46.310	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.026	0.022	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.026	-0.052	46.076	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	PHE	0	0.050	0.023	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.044	0.057	39.966	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.009	0.000	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	LEU	0	-0.009	-0.013	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.015	-0.005	36.574	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.013	0.012	35.663	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.022	0.014	35.646	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.016	0.000	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	ILE	0	0.006	0.009	30.215	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.018	0.020	31.107	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	112	CYS	0	-0.059	-0.017	32.426	0.000	0.000	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.019	-0.022	29.810	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.085	0.020	25.474	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.016	0.010	27.591	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.100	-0.037	27.792	0.000	0.000	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.008	-0.026	19.835	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	118	LYN	0	0.017	0.044	22.780	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	119	SER	0	0.059	0.025	22.861	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	ASN	0	0.012	0.005	22.733	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	VAL	0	0.003	-0.009	17.530	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.001	0.010	17.964	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	123	CYS	0	-0.011	-0.010	18.507	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.001	-0.003	17.118	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.034	-0.020	11.738	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.004	0.005	14.754	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.816	-0.879	17.292	-0.131	-0.131	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.097	-0.039	12.209	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.053	-0.025	7.989	-0.212	-0.212	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.839	-0.891	13.904	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	131	PRO	0	-0.053	-0.035	15.062	0.026	0.026	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.031	-0.031	14.156	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.792	-0.894	8.156	0.035	0.035	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.060	0.020	8.461	0.005	0.005	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.811	0.891	3.498	0.062	0.767	0.008	-0.258	-0.455	0.001
131	A	136	ARG	1	0.879	0.939	7.209	-0.227	-0.227	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.842	-0.917	10.757	0.158	0.158	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.007	0.022	7.185	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	139	GLY	0	-0.007	-0.011	8.121	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.021	-0.005	9.375	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.026	-0.027	10.489	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.003	-0.005	5.887	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	143	MET	0	-0.044	0.005	10.538	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	144	TYR	0	0.003	0.001	13.586	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.016	0.013	12.482	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.011	-0.003	12.512	0.002	0.002	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.081	0.043	14.445	0.010	0.010	0.000	0.000	0.000	0.000
143	A	148	ASN	0	-0.050	-0.041	17.763	0.015	0.015	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.042	0.006	15.692	0.008	0.008	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.009	0.003	18.291	0.006	0.006	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.035	-0.022	20.011	0.010	0.010	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.016	0.002	20.394	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.001	0.008	19.233	0.004	0.004	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.012	0.028	23.380	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	PRO	0	-0.004	-0.002	25.490	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.001	0.007	26.630	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.018	-0.006	25.852	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.026	-0.016	27.776	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.036	0.017	30.405	0.002	0.002	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.085	-0.067	31.305	0.002	0.002	0.000	0.000	0.000	0.000
156	A	161	ALA	0	-0.041	-0.022	31.387	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	GLN	0	-0.020	-0.002	33.381	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.858	-0.940	36.337	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.861	-0.906	36.941	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	165	TYR	0	-0.071	-0.033	34.918	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.014	-0.012	38.528	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	167	TRP	0	0.063	0.002	37.515	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	168	ALA	0	-0.010	0.011	36.628	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	MET	0	0.002	0.005	33.159	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.032	0.028	32.851	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	171	PHE	0	0.001	-0.025	31.813	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	172	GLY	0	0.031	0.021	31.816	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.012	-0.003	26.647	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.027	0.017	27.373	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.014	-0.013	27.279	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.023	-0.018	25.814	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.026	0.024	23.527	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	178	MET	0	0.019	0.006	22.562	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	179	ILE	0	-0.020	-0.007	23.618	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.008	0.011	20.803	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.028	0.005	18.862	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.042	-0.024	19.181	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.003	0.000	20.368	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	184	ILE	0	0.015	0.009	14.694	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.052	-0.025	16.416	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.011	-0.025	17.622	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	187	CYS	0	-0.020	0.016	17.994	0.015	0.015	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.048	-0.037	16.466	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	189	ASN	0	0.011	0.010	16.403	0.025	0.025	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.834	0.905	13.031	0.432	0.432	0.000	0.000	0.000	0.000
186	A	191	HIS	0	0.069	0.059	15.149	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.006	-0.012	15.808	0.029	0.029	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.051	-0.047	19.851	0.012	0.012	0.000	0.000	0.000	0.000
189	A	194	HIS	0	-0.024	-0.020	22.520	0.015	0.015	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.033	0.004	25.193	0.009	0.009	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.921	0.974	27.596	0.094	0.094	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.074	0.038	31.095	0.001	0.001	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.048	0.029	34.224	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	ASN	0	0.024	0.017	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.944	0.965	31.318	0.098	0.098	0.000	0.000	0.000	0.000
196	A	201	LYS	1	0.997	0.982	32.792	0.078	0.078	0.000	0.000	0.000	0.000
197	A	202	VAL	0	0.045	0.052	35.571	0.002	0.002	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.019	0.014	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.847	0.873	37.751	0.065	0.065	0.000	0.000	0.000	0.000
200	A	205	ALA	0	-0.040	-0.009	40.870	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	206	THR	0	-0.018	0.000	43.167	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	ASN	0	0.012	0.018	40.934	0.002	0.002	0.000	0.000	0.000	0.000
203	A	208	PHE	0	0.080	0.024	45.072	0.002	0.002	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.007	-0.005	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	LEU	0	0.001	0.018	40.500	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	PRO	0	0.051	0.031	41.722	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	212	ASN	0	0.010	-0.018	37.951	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	TRP	0	0.040	0.023	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.052	0.031	42.256	0.001	0.001	0.000	0.000	0.000	0.000
210	A	215	TRP	0	0.049	0.012	35.917	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.019	-0.004	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.008	0.003	39.713	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.008	-0.001	37.271	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	LEU	0	0.000	-0.010	33.702	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.008	0.020	37.485	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	VAL	0	0.010	-0.005	40.473	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	ALA	0	0.013	0.012	38.069	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	THR	0	0.027	0.006	37.462	0.001	0.001	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.005	-0.006	39.995	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.012	0.028	42.162	0.002	0.002	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.037	0.011	36.983	0.002	0.002	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.022	-0.004	41.125	0.002	0.002	0.000	0.000	0.000	0.000
223	A	228	THR	0	-0.050	-0.048	42.897	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.012	-0.002	42.117	0.002	0.002	0.000	0.000	0.000	0.000
225	A	230	LEU	0	0.012	0.005	38.815	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	PHE	0	-0.055	-0.022	43.383	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	TRP	0	-0.022	-0.017	46.565	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.857	0.952	45.396	0.025	0.025	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.802	-0.892	46.808	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	235	TRP	0	-0.032	-0.037	47.272	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	SER	0	-0.064	-0.038	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	237	VAL	0	0.076	0.043	44.023	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	TYR	0	-0.059	-0.059	45.888	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	ALA	0	-0.012	0.000	43.172	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	LEU	0	0.029	0.018	39.350	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.018	0.032	42.678	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.013	-0.007	44.737	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.001	-0.003	39.899	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	THR	0	-0.006	-0.018	41.547	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.022	-0.011	42.809	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	ILE	0	-0.021	-0.002	41.184	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.019	0.009	40.058	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LEU	0	0.024	0.002	40.709	0.002	0.002	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.013	0.017	43.307	0.002	0.002	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.041	-0.028	38.969	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	LEU	0	0.023	0.013	38.969	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.005	-0.005	41.521	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.803	0.909	41.037	0.012	0.012	0.000	0.000	0.000	0.000
249	A	254	ILE	0	0.000	-0.007	37.757	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	TYR	0	0.036	0.023	41.841	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.931	0.986	43.976	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.860	0.921	46.163	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	ALA	0	-0.021	-0.011	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	GLU	-1	-0.711	-0.846	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	ASN	0	-0.072	-0.041	43.617	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	GLN	0	-0.047	-0.037	39.179	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	LYS	1	0.925	0.974	42.110	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	GLN	0	0.044	0.030	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	ARG	0	0.025	0.005	39.085	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	LYN	0	-0.065	-0.065	36.221	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.711	-0.807	33.470	0.032	0.032	0.000	0.000	0.000	0.000
262	A	267	LEU	0	-0.011	0.000	37.391	0.000	0.000	0.000	0.000	0.000	0.000
263	A	268	GLY	0	0.035	0.019	39.014	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.002	0.015	38.169	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	ILE	0	0.057	0.024	33.363	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	VAL	0	-0.028	-0.009	36.437	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	THR	0	-0.003	-0.013	39.327	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.045	-0.020	32.864	0.000	0.000	0.000	0.000	0.000	0.000
269	A	274	THR	0	0.005	-0.004	34.845	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	PHE	0	-0.027	0.004	36.372	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	PHE	0	0.051	0.003	37.617	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	277	SER	0	0.001	-0.025	33.072	0.000	0.000	0.000	0.000	0.000	0.000
273	A	278	MET	0	-0.012	0.011	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	LEU	0	-0.034	-0.013	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	280	PHE	0	-0.021	-0.005	31.002	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	TRP	0	0.010	-0.015	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	ALA	0	-0.027	0.001	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	PHE	0	0.022	0.002	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	ALA	0	0.032	0.019	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	GLN	0	0.026	0.016	31.100	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	GLN	0	0.004	0.009	35.280	0.000	0.000	0.000	0.000	0.000	0.000
282	A	287	GLY	0	0.019	0.000	37.098	0.000	0.000	0.000	0.000	0.000	0.000
283	A	288	GLY	0	-0.012	-0.007	34.661	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.003	-0.006	35.282	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	SER	0	0.044	0.006	38.379	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	ILE	0	-0.019	-0.001	37.205	0.001	0.001	0.000	0.000	0.000	0.000
287	A	292	SER	0	-0.073	-0.041	36.598	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.010	0.027	38.494	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	TYR	0	-0.045	-0.023	41.796	0.001	0.001	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.034	-0.020	37.248	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	ASP	-1	-0.852	-0.943	41.493	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.756	0.869	43.304	0.012	0.012	0.000	0.000	0.000	0.000
293	A	298	PHE	0	-0.013	-0.019	45.141	0.001	0.001	0.000	0.000	0.000	0.000
294	A	299	VAL	0	0.025	0.035	41.073	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.092	-0.047	44.036	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	ARG	1	0.843	0.910	44.144	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.834	-0.935	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	303	MET	0	-0.097	-0.053	41.093	0.002	0.002	0.000	0.000	0.000	0.000
299	A	304	PHE	0	0.000	0.015	40.915	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	GLY	0	-0.039	-0.031	40.563	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	TYR	0	-0.017	-0.002	36.265	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.014	-0.011	35.956	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	VAL	0	0.045	0.047	34.768	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	PRO	0	0.015	0.016	35.694	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	THR	0	0.015	-0.013	36.426	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	ALA	0	0.048	0.026	33.013	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	MET	0	-0.013	0.008	30.991	0.000	0.000	0.000	0.000	0.000	0.000
308	A	313	PHE	0	-0.002	-0.013	30.918	0.002	0.002	0.000	0.000	0.000	0.000
309	A	314	GLN	0	-0.030	-0.020	30.013	0.001	0.001	0.000	0.000	0.000	0.000
310	A	315	SER	0	-0.010	-0.022	26.640	0.000	0.000	0.000	0.000	0.000	0.000
311	A	316	ILE	0	-0.024	-0.008	26.703	0.002	0.002	0.000	0.000	0.000	0.000
312	A	317	ASN	0	-0.003	-0.004	28.164	0.007	0.007	0.000	0.000	0.000	0.000
313	A	318	ALA	0	0.041	0.023	23.552	0.004	0.004	0.000	0.000	0.000	0.000
314	A	319	PHE	0	0.025	0.004	23.134	0.004	0.004	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.002	0.008	24.113	0.008	0.008	0.000	0.000	0.000	0.000
316	A	321	VAL	0	-0.005	0.013	22.186	0.008	0.008	0.000	0.000	0.000	0.000
317	A	322	MET	0	-0.046	-0.011	18.824	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	LEU	0	-0.042	-0.017	20.418	0.013	0.013	0.000	0.000	0.000	0.000
319	A	324	CYS	0	-0.027	0.008	22.195	0.013	0.013	0.000	0.000	0.000	0.000
320	A	325	GLY	0	0.054	0.014	20.206	0.009	0.009	0.000	0.000	0.000	0.000
321	A	326	VAL	0	-0.046	-0.024	16.679	0.018	0.018	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.015	-0.016	18.618	0.019	0.019	0.000	0.000	0.000	0.000
323	A	328	LEU	0	-0.010	-0.011	21.226	0.008	0.008	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.011	-0.015	15.907	0.008	0.008	0.000	0.000	0.000	0.000
325	A	330	TRP	0	-0.069	-0.023	17.600	0.019	0.019	0.000	0.000	0.000	0.000
326	A	331	VAL	0	-0.026	-0.005	18.655	0.005	0.005	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.058	-0.007	20.382	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	333	LYS	1	0.934	0.958	17.523	-0.236	-0.236	0.000	0.000	0.000	0.000
329	A	334	GLU	-1	-0.888	-0.958	16.426	0.198	0.198	0.000	0.000	0.000	0.000
330	A	335	SER	0	0.005	0.019	19.596	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.043	0.023	23.069	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	337	ALA	0	0.007	0.001	25.119	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	338	GLY	0	-0.029	-0.027	27.377	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	339	ASN	0	-0.024	-0.013	29.182	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	340	ARG	1	0.876	0.915	31.949	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	341	THR	0	0.016	0.017	33.113	0.000	0.000	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.063	0.020	33.792	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	343	ARG	1	0.889	0.942	25.065	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	344	ILE	0	0.002	-0.002	31.273	0.000	0.000	0.000	0.000	0.000	0.000
340	A	345	TRP	0	-0.062	-0.013	33.115	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	GLY	0	0.044	0.024	33.238	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	LYS	1	0.874	0.960	25.504	-0.057	-0.057	0.000	0.000	0.000	0.000
343	A	348	PHE	0	0.066	0.017	31.253	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	349	ALA	0	-0.010	0.011	33.994	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	350	LEU	0	0.008	-0.005	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	351	GLY	0	0.028	0.025	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	352	LEU	0	0.011	-0.014	32.831	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	353	GLY	0	0.030	0.010	36.333	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	354	LEU	0	-0.040	-0.020	31.193	0.000	0.000	0.000	0.000	0.000	0.000
350	A	355	MET	0	0.009	0.015	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	356	SER	0	-0.054	-0.025	35.911	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	357	ALA	0	0.035	0.006	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	358	GLY	0	-0.004	0.002	36.508	0.000	0.000	0.000	0.000	0.000	0.000
354	A	359	PHE	0	0.029	-0.013	37.349	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	360	CYM	-1	-0.932	-0.925	40.428	0.012	0.012	0.000	0.000	0.000	0.000
356	A	361	ILE	0	0.039	0.010	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	362	LEU	0	-0.016	0.024	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	363	THR	0	-0.007	-0.012	41.403	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	364	LEU	0	-0.004	-0.019	44.671	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	365	SER	0	-0.062	-0.051	42.189	0.000	0.000	0.000	0.000	0.000	0.000
361	A	366	ALA	0	-0.004	0.006	44.485	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.814	0.882	46.364	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	368	TRP	0	0.021	0.005	47.325	0.000	0.000	0.000	0.000	0.000	0.000
364	A	369	SER	0	-0.057	-0.041	46.154	0.000	0.000	0.000	0.000	0.000	0.000
365	A	370	ALA	0	-0.050	-0.022	48.200	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	371	MET	0	-0.051	-0.006	51.586	0.000	0.000	0.000	0.000	0.000	0.000
367	A	372	TYR	0	0.004	-0.004	53.160	0.000	0.000	0.000	0.000	0.000	0.000
368	A	373	GLY	0	0.039	0.044	51.574	0.000	0.000	0.000	0.000	0.000	0.000
369	A	374	HIS	0	0.055	0.028	50.032	0.000	0.000	0.000	0.000	0.000	0.000
370	A	375	SER	0	-0.078	-0.060	45.398	0.001	0.001	0.000	0.000	0.000	0.000
371	A	376	SER	0	0.058	0.023	42.401	0.000	0.000	0.000	0.000	0.000	0.000
372	A	377	LEU	0	0.096	0.079	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	378	PRO	0	0.052	-0.002	37.786	0.000	0.000	0.000	0.000	0.000	0.000
374	A	379	LEU	0	0.013	0.024	37.660	0.001	0.001	0.000	0.000	0.000	0.000
375	A	380	MET	0	0.035	0.021	38.281	0.001	0.001	0.000	0.000	0.000	0.000
376	A	381	VAL	0	0.006	0.009	33.496	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.026	-0.010	33.854	0.001	0.001	0.000	0.000	0.000	0.000
378	A	383	GLY	0	0.037	0.011	34.331	0.001	0.001	0.000	0.000	0.000	0.000
379	A	384	LEU	0	0.026	-0.002	32.867	0.001	0.001	0.000	0.000	0.000	0.000
380	A	385	ALA	0	-0.014	-0.007	30.333	0.000	0.000	0.000	0.000	0.000	0.000
381	A	386	VAL	0	-0.024	-0.019	30.327	0.003	0.003	0.000	0.000	0.000	0.000
382	A	387	MET	0	0.018	0.008	32.005	0.001	0.001	0.000	0.000	0.000	0.000
383	A	388	GLY	0	0.067	0.037	28.505	0.000	0.000	0.000	0.000	0.000	0.000
384	A	389	PHE	0	-0.054	-0.056	27.377	0.004	0.004	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.014	-0.006	28.249	0.005	0.005	0.000	0.000	0.000	0.000
386	A	391	GLU	-1	-0.909	-0.946	27.022	-0.006	-0.006	0.000	0.000	0.000	0.000
387	A	392	LEU	0	-0.026	0.010	21.587	0.001	0.001	0.000	0.000	0.000	0.000
388	A	393	PHE	0	-0.081	-0.062	25.463	0.009	0.009	0.000	0.000	0.000	0.000
389	A	394	ILE	0	-0.065	-0.039	27.935	0.003	0.003	0.000	0.000	0.000	0.000
390	A	395	ASP	-1	-0.696	-0.791	27.955	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	396	PRO	0	0.033	0.010	23.509	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	397	VAL	0	-0.016	-0.012	25.406	0.003	0.003	0.000	0.000	0.000	0.000
393	A	398	ALA	0	0.042	0.031	27.952	0.001	0.001	0.000	0.000	0.000	0.000
394	A	399	MET	0	0.058	0.032	25.267	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	400	SER	0	-0.047	-0.008	24.928	0.003	0.003	0.000	0.000	0.000	0.000
396	A	401	GLN	0	-0.076	-0.066	26.287	0.007	0.007	0.000	0.000	0.000	0.000
397	A	402	ILE	0	0.011	0.008	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	403	THR	0	-0.023	-0.017	24.393	0.002	0.002	0.000	0.000	0.000	0.000
399	A	404	ARG	1	0.814	0.897	26.641	-0.033	-0.033	0.000	0.000	0.000	0.000
400	A	405	ILE	0	-0.022	0.004	29.006	0.001	0.001	0.000	0.000	0.000	0.000
401	A	406	GLU	-1	-0.881	-0.965	32.164	0.001	0.001	0.000	0.000	0.000	0.000
402	A	407	ILE	0	-0.001	0.005	29.908	0.002	0.002	0.000	0.000	0.000	0.000
403	A	408	PRO	0	0.006	0.017	30.405	0.000	0.000	0.000	0.000	0.000	0.000
404	A	409	GLY	0	0.012	-0.009	29.835	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	410	VAL	0	-0.078	-0.032	31.470	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	411	THR	-1	-0.737	-0.855	27.798	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	412	GLY	0	0.022	-0.006	28.872	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	413	VAL	0	-0.059	-0.024	29.736	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	414	LEU	0	0.007	0.003	32.643	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	415	THR	0	0.049	0.012	27.729	0.001	0.001	0.000	0.000	0.000	0.000
411	A	416	GLY	0	0.004	0.016	30.622	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	417	ILE	0	-0.032	-0.025	32.392	0.000	0.000	0.000	0.000	0.000	0.000
413	A	418	TYR	0	-0.005	-0.026	30.089	0.002	0.002	0.000	0.000	0.000	0.000
414	A	419	MET	0	-0.006	0.026	29.237	0.000	0.000	0.000	0.000	0.000	0.000
415	A	420	LEU	0	0.007	0.002	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	421	LEU	0	-0.029	-0.024	35.579	0.001	0.001	0.000	0.000	0.000	0.000
417	A	422	SER	0	-0.029	-0.044	32.822	0.000	0.000	0.000	0.000	0.000	0.000
418	A	423	GLY	0	0.083	0.046	32.787	0.001	0.001	0.000	0.000	0.000	0.000
419	A	424	ALA	0	-0.010	0.000	33.625	0.000	0.000	0.000	0.000	0.000	0.000
420	A	425	ILE	0	-0.020	0.003	36.263	0.000	0.000	0.000	0.000	0.000	0.000
421	A	426	ALA	0	0.037	0.032	35.813	0.001	0.001	0.000	0.000	0.000	0.000
422	A	427	ASN	0	0.007	-0.015	34.733	0.000	0.000	0.000	0.000	0.000	0.000
423	A	428	TYR	0	0.028	0.028	37.410	0.000	0.000	0.000	0.000	0.000	0.000
424	A	429	LEU	0	-0.020	-0.020	41.004	0.001	0.001	0.000	0.000	0.000	0.000
425	A	430	ALA	0	-0.004	0.000	38.384	0.001	0.001	0.000	0.000	0.000	0.000
426	A	431	GLY	0	0.035	0.018	40.477	0.000	0.000	0.000	0.000	0.000	0.000
427	A	432	VAL	0	-0.018	0.000	42.599	0.001	0.001	0.000	0.000	0.000	0.000
428	A	433	ILE	0	0.008	-0.004	42.318	0.001	0.001	0.000	0.000	0.000	0.000
429	A	434	ALA	0	-0.003	0.002	42.108	0.001	0.001	0.000	0.000	0.000	0.000
430	A	435	ASP	-1	-0.850	-0.919	44.189	-0.013	-0.013	0.000	0.000	0.000	0.000
431	A	436	GLN	0	-0.076	-0.017	47.603	0.000	0.000	0.000	0.000	0.000	0.000
432	A	437	THR	0	-0.067	-0.047	44.883	0.001	0.001	0.000	0.000	0.000	0.000
433	A	438	SER	0	-0.128	-0.087	48.048	0.001	0.001	0.000	0.000	0.000	0.000
434	A	451	SER	0	0.030	-0.001	51.721	0.000	0.000	0.000	0.000	0.000	0.000
435	A	452	ILE	0	0.030	0.026	48.466	0.000	0.000	0.000	0.000	0.000	0.000
436	A	453	ASN	0	0.001	-0.009	50.041	0.000	0.000	0.000	0.000	0.000	0.000
437	A	454	ALA	0	0.043	0.036	51.004	0.001	0.001	0.000	0.000	0.000	0.000
438	A	455	TYR	0	0.047	0.014	45.024	0.000	0.000	0.000	0.000	0.000	0.000
439	A	456	ILE	0	-0.030	-0.016	46.793	0.001	0.001	0.000	0.000	0.000	0.000
440	A	457	GLU	-1	-0.864	-0.918	48.448	0.002	0.002	0.000	0.000	0.000	0.000
441	A	458	VAL	0	-0.015	-0.002	45.578	0.001	0.001	0.000	0.000	0.000	0.000
442	A	459	PHE	0	0.017	-0.010	41.888	0.000	0.000	0.000	0.000	0.000	0.000
443	A	460	ASP	-1	-0.800	-0.868	44.621	0.008	0.008	0.000	0.000	0.000	0.000
444	A	461	GLN	0	-0.039	-0.030	46.928	0.001	0.001	0.000	0.000	0.000	0.000
445	A	462	ILE	0	-0.030	-0.012	41.565	0.001	0.001	0.000	0.000	0.000	0.000
446	A	463	THR	0	0.008	0.016	42.572	0.001	0.001	0.000	0.000	0.000	0.000
447	A	464	TRP	0	0.001	-0.011	43.503	0.002	0.002	0.000	0.000	0.000	0.000
448	A	465	GLY	0	0.012	0.013	45.361	0.001	0.001	0.000	0.000	0.000	0.000
449	A	466	ALA	0	0.010	0.005	39.791	0.001	0.001	0.000	0.000	0.000	0.000
450	A	467	LEU	0	0.009	0.004	41.411	0.002	0.002	0.000	0.000	0.000	0.000
451	A	468	ALA	0	-0.003	-0.005	43.079	0.001	0.001	0.000	0.000	0.000	0.000
452	A	469	CYS	0	-0.068	-0.034	40.732	0.000	0.000	0.000	0.000	0.000	0.000
453	A	470	VAL	0	-0.015	0.007	38.732	0.001	0.001	0.000	0.000	0.000	0.000
454	A	471	GLY	0	0.025	0.017	40.806	0.002	0.002	0.000	0.000	0.000	0.000
455	A	472	VAL	0	-0.013	-0.010	43.858	0.001	0.001	0.000	0.000	0.000	0.000
456	A	473	VAL	0	-0.008	-0.001	37.421	0.001	0.001	0.000	0.000	0.000	0.000
457	A	474	LEU	0	-0.012	-0.018	38.899	0.002	0.002	0.000	0.000	0.000	0.000
458	A	475	MET	0	0.025	0.009	41.305	0.002	0.002	0.000	0.000	0.000	0.000
459	A	476	ILE	0	-0.018	-0.008	41.258	0.000	0.000	0.000	0.000	0.000	0.000
460	A	477	TRP	0	-0.036	-0.038	37.758	0.000	0.000	0.000	0.000	0.000	0.000
461	A	478	LEU	0	-0.021	0.014	40.655	0.002	0.002	0.000	0.000	0.000	0.000
462	A	479	TYR	0	-0.016	-0.011	42.821	0.000	0.000	0.000	0.000	0.000	0.000
463	A	480	GLN	0	-0.046	-0.017	39.160	0.001	0.001	0.000	0.000	0.000	0.000
464	A	481	ALA	0	-0.043	-0.009	40.928	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)