FMO DATABASE

FMODB ID: N91GQ

Calculation Name: 3NCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCY

Chain ID: A

ChEMBL ID:

UniProt ID: P60066

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7130080.45217
FMO2-HF: Nuclear repulsion	6969824.555479
FMO2-HF: Total energy	-160255.896691
FMO2-MP2: Total energy	-160718.525579

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:10:VAL)

Summations of interaction energy for fragment #1(A:10: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.
6.252	-13.828	19.731	17.597	-17.243	-0.054

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : 0.049

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	12	LEU	0	0.079	0.016	2.317	18.276	-3.241	0.151	23.579	-2.212	-0.031
4	A	13	ILE	0	0.041	0.013	5.285	-0.201	-0.145	-0.001	-0.003	-0.052	0.000
5	A	14	PRO	0	0.010	0.004	4.274	0.037	0.337	-0.001	-0.085	-0.214	0.000
6	A	15	VAL	0	0.003	0.004	2.284	-0.675	-0.124	1.336	-0.692	-1.194	-0.003
7	A	16	THR	0	0.021	-0.002	5.080	0.681	0.734	-0.001	-0.004	-0.047	0.000
8	A	17	LEU	0	-0.007	0.014	8.199	0.274	0.274	0.000	0.000	0.000	0.000
9	A	18	MET	0	0.002	0.026	7.024	0.254	0.254	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.049	-0.035	8.446	0.222	0.222	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.010	0.005	10.823	0.102	0.102	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.032	0.002	12.384	0.086	0.086	0.000	0.000	0.000	0.000
13	A	22	ASN	0	-0.043	-0.034	11.568	0.017	0.017	0.000	0.000	0.000	0.000
14	A	23	ILE	0	-0.059	0.014	14.582	0.058	0.058	0.000	0.000	0.000	0.000
15	A	24	MET	0	-0.056	-0.015	17.007	0.025	0.025	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.040	0.033	18.986	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.021	-0.016	19.957	0.027	0.027	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.011	0.000	22.119	0.012	0.012	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.009	0.002	23.294	0.005	0.005	0.000	0.000	0.000	0.000
20	A	29	PHE	0	0.011	0.004	25.791	0.011	0.011	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.019	0.004	24.942	0.011	0.011	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.055	0.014	27.490	0.012	0.012	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.014	0.010	30.544	0.008	0.008	0.000	0.000	0.000	0.000
24	A	33	ALA	0	-0.004	0.006	31.269	0.007	0.007	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.029	-0.025	31.297	0.000	0.000	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.054	-0.021	33.295	0.004	0.004	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.008	0.021	36.088	0.005	0.005	0.000	0.000	0.000	0.000
28	A	37	ALA	0	-0.007	-0.003	36.917	0.005	0.005	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.036	0.005	37.772	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.104	0.011	35.941	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	40	GLY	0	-0.131	-0.072	36.156	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.064	0.027	37.760	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	ALA	0	0.016	0.018	33.886	0.001	0.001	0.000	0.000	0.000	0.000
34	A	43	ILE	0	0.053	0.012	31.715	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	44	TYR	0	-0.069	-0.016	33.106	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	45	GLY	0	0.043	0.016	33.335	0.006	0.006	0.000	0.000	0.000	0.000
37	A	46	TRP	0	0.038	0.000	25.408	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.016	0.025	28.303	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.042	0.018	29.011	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	THR	0	-0.008	0.027	25.605	0.004	0.004	0.000	0.000	0.000	0.000
41	A	50	ILE	0	0.028	0.009	23.671	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.018	-0.004	24.380	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.026	0.004	25.612	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.025	0.001	21.849	0.006	0.006	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.022	-0.004	19.873	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	55	ALA	0	-0.009	0.007	21.072	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.052	0.009	20.023	0.013	0.013	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.078	-0.040	16.700	0.002	0.002	0.000	0.000	0.000	0.000
49	A	58	MET	0	0.003	-0.004	16.917	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.002	0.001	18.631	0.015	0.015	0.000	0.000	0.000	0.000
51	A	60	TYR	0	0.075	0.038	14.988	0.038	0.038	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.001	0.033	14.193	0.031	0.031	0.000	0.000	0.000	0.000
53	A	62	LYS	1	0.874	0.940	15.247	0.036	0.036	0.000	0.000	0.000	0.000
54	A	63	MET	0	0.020	0.022	17.577	0.020	0.020	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.010	-0.017	12.243	0.025	0.025	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.119	-0.071	13.675	0.049	0.049	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.063	-0.041	15.251	0.019	0.019	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.819	-0.883	16.305	0.316	0.316	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.001	0.003	11.111	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.001	-0.004	12.786	0.068	0.068	0.000	0.000	0.000	0.000
61	A	70	PRO	0	-0.041	-0.008	11.932	0.091	0.091	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.088	0.024	11.580	0.153	0.153	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.069	-0.042	13.826	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	73	SER	0	0.062	0.012	14.697	0.028	0.028	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.004	0.020	17.691	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.047	0.015	17.045	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	76	TYR	0	-0.025	-0.022	14.424	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.054	0.015	20.253	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.826	0.906	21.448	-0.255	-0.255	0.000	0.000	0.000	0.000
70	A	79	ARG	1	0.764	0.869	18.445	-0.251	-0.251	0.000	0.000	0.000	0.000
71	A	80	CYS	0	-0.049	-0.009	24.280	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	81	PHE	0	0.026	0.006	26.192	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.025	0.028	27.261	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	83	PRO	0	-0.018	-0.013	26.746	0.010	0.010	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.052	0.028	27.400	0.006	0.006	0.000	0.000	0.000	0.000
76	A	85	LEU	0	0.095	0.036	27.318	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.031	0.049	23.851	0.000	0.000	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.028	-0.008	23.709	0.010	0.010	0.000	0.000	0.000	0.000
79	A	88	GLN	0	0.004	-0.001	25.280	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	89	THR	0	-0.028	-0.042	21.045	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	90	ASN	0	0.020	0.017	20.182	0.009	0.009	0.000	0.000	0.000	0.000
82	A	91	VAL	0	-0.006	0.014	21.703	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	92	LEU	0	0.003	0.002	23.822	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	93	TYR	0	0.017	-0.031	15.000	0.010	0.010	0.000	0.000	0.000	0.000
85	A	94	TRP	0	0.005	0.003	18.872	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.044	-0.030	20.462	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.015	0.000	21.260	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	97	CYS	0	-0.090	-0.013	17.283	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	98	TRP	0	0.023	-0.009	19.138	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.037	-0.022	20.829	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.038	0.032	22.180	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	101	ASN	0	0.008	-0.019	17.254	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.011	-0.001	21.379	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.015	0.010	24.861	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.008	-0.012	17.641	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.006	0.010	22.051	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	106	VAL	0	-0.006	0.007	23.975	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	107	ILE	0	0.000	0.000	25.074	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.032	0.019	23.385	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	109	VAL	0	0.025	-0.013	24.213	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	110	GLY	0	-0.023	0.007	26.654	0.002	0.002	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.002	-0.016	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.062	-0.021	24.327	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.098	-0.045	28.485	0.002	0.002	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.017	-0.001	31.198	0.009	0.009	0.000	0.000	0.000	0.000
106	A	115	PHE	0	-0.011	-0.009	31.607	0.003	0.003	0.000	0.000	0.000	0.000
107	A	116	PHE	0	-0.030	0.009	32.782	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	117	PRO	0	-0.020	-0.007	34.678	0.004	0.004	0.000	0.000	0.000	0.000
109	A	118	ILE	0	0.043	-0.014	30.345	0.006	0.006	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.008	0.004	33.906	0.006	0.006	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.993	0.987	34.158	0.051	0.051	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.859	-0.920	36.006	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	122	PRO	0	0.102	0.037	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.037	-0.024	35.153	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.002	0.005	34.516	0.002	0.002	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.028	0.013	29.720	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.027	0.007	30.178	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	127	LEU	0	0.016	0.010	30.055	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.018	0.002	28.132	0.001	0.001	0.000	0.000	0.000	0.000
120	A	129	CYS	0	-0.021	0.017	25.700	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.032	0.010	24.644	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	ALA	0	-0.033	-0.016	24.829	0.008	0.008	0.000	0.000	0.000	0.000
123	A	132	VAL	0	0.013	-0.008	20.690	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.020	0.011	20.404	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	134	TRP	0	0.011	-0.006	19.572	0.016	0.016	0.000	0.000	0.000	0.000
126	A	135	ILE	0	-0.002	0.015	18.728	0.016	0.016	0.000	0.000	0.000	0.000
127	A	136	PHE	0	0.009	-0.008	14.170	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.058	-0.027	15.045	0.027	0.027	0.000	0.000	0.000	0.000
129	A	138	LEU	0	0.001	-0.011	16.038	0.053	0.053	0.000	0.000	0.000	0.000
130	A	139	LEU	0	0.011	0.005	12.611	0.037	0.037	0.000	0.000	0.000	0.000
131	A	140	ASN	0	-0.021	-0.001	10.883	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	141	ILE	0	-0.084	-0.020	11.078	0.146	0.146	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.006	-0.008	11.909	0.060	0.060	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.076	0.025	8.442	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	144	PRO	0	0.024	0.022	4.668	-0.211	-0.151	-0.001	-0.003	-0.056	0.000
136	A	145	LYS	1	0.949	0.972	2.206	-3.979	-4.003	3.263	-0.799	-2.440	0.010
137	A	146	MET	0	-0.001	0.002	4.632	-0.623	-0.609	-0.001	-0.013	0.000	0.000
138	A	147	ILE	0	0.045	0.032	7.660	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	148	THR	0	0.008	-0.001	3.440	0.241	0.521	0.003	-0.060	-0.223	0.000
140	A	149	ARG	1	0.925	0.970	6.513	0.347	0.347	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.035	0.024	8.677	0.046	0.046	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.036	0.021	9.434	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.015	0.007	8.381	0.063	0.063	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.013	-0.007	10.409	0.096	0.096	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.008	-0.004	13.604	0.064	0.064	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.017	-0.036	12.489	0.032	0.032	0.000	0.000	0.000	0.000
147	A	156	VAL	0	0.006	0.011	13.810	0.044	0.044	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.014	-0.007	16.301	0.063	0.063	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.014	-0.003	18.359	0.038	0.038	0.000	0.000	0.000	0.000
150	A	159	LEU	0	0.014	0.001	17.133	0.028	0.028	0.000	0.000	0.000	0.000
151	A	160	VAL	0	-0.011	0.007	20.023	0.024	0.024	0.000	0.000	0.000	0.000
152	A	161	PRO	0	0.005	-0.002	22.589	0.019	0.019	0.000	0.000	0.000	0.000
153	A	162	ILE	0	0.009	-0.009	21.598	0.011	0.011	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.044	-0.022	21.264	0.006	0.006	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.002	0.012	23.554	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	ILE	0	-0.072	-0.035	26.665	0.021	0.021	0.000	0.000	0.000	0.000
157	A	166	ALA	0	0.040	-0.014	27.807	0.001	0.001	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.068	-0.024	29.310	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	168	PHE	0	0.055	0.038	30.123	0.001	0.001	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.063	0.004	34.321	0.007	0.007	0.000	0.000	0.000	0.000
161	A	170	TRP	0	0.116	0.015	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	PHE	0	-0.082	-0.029	36.931	0.004	0.004	0.000	0.000	0.000	0.000
163	A	172	TRP	0	0.038	0.012	39.479	0.003	0.003	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.013	-0.005	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.935	0.976	36.625	0.105	0.105	0.000	0.000	0.000	0.000
166	A	175	GLY	0	0.022	-0.013	42.371	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.897	-0.980	40.902	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	177	THR	0	0.021	0.001	43.401	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	TYR	0	0.004	-0.022	46.135	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.016	-0.024	48.085	0.000	0.000	0.000	0.000	0.000	0.000
171	A	180	ALA	0	0.047	0.024	46.280	0.002	0.002	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.035	-0.062	44.440	0.001	0.001	0.000	0.000	0.000	0.000
173	A	182	TRP	0	-0.169	0.064	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	ASN	0	-0.066	-0.001	40.806	0.003	0.003	0.000	0.000	0.000	0.000
175	A	184	VAL	0	-0.034	0.003	40.315	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	SER	0	0.028	0.009	42.690	0.003	0.003	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.008	0.001	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	MET	0	0.026	0.029	44.092	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	ASN	0	0.016	0.005	45.215	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	THR	0	0.092	0.024	42.230	0.000	0.000	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.007	0.004	39.189	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	191	GLY	0	0.031	-0.008	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	ALA	0	-0.031	0.008	40.733	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	ILE	0	0.016	-0.001	36.024	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	194	GLN	0	-0.003	-0.004	35.498	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	195	SER	0	0.004	0.008	35.738	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	THR	0	-0.039	-0.020	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.014	0.001	30.617	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	198	ASN	0	-0.032	-0.009	30.403	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.002	0.006	29.200	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	THR	0	0.008	-0.015	27.278	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.030	0.001	25.849	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	202	TRP	0	0.032	0.017	24.970	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.050	-0.017	23.448	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.039	-0.002	19.555	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	205	ILE	0	-0.004	0.013	19.547	0.005	0.005	0.000	0.000	0.000	0.000
197	A	206	GLY	0	0.065	0.000	16.110	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	VAL	0	0.011	0.009	14.103	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.834	-0.871	13.535	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	209	SER	0	0.050	0.023	10.176	0.063	0.063	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.023	-0.019	7.620	0.070	0.070	0.000	0.000	0.000	0.000
202	A	211	SER	0	-0.042	-0.033	8.485	0.230	0.230	0.000	0.000	0.000	0.000
203	A	212	VAL	0	0.035	0.026	11.070	0.131	0.131	0.000	0.000	0.000	0.000
204	A	213	ALA	0	0.002	0.020	6.245	0.137	0.137	0.000	0.000	0.000	0.000
205	A	214	ALA	0	-0.019	-0.012	6.829	0.849	0.849	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.063	0.064	8.256	-0.055	-0.055	0.000	0.000	0.000	0.000
207	A	216	VAL	0	-0.097	-0.058	3.690	0.415	0.679	0.004	-0.057	-0.211	0.000
208	A	217	VAL	0	0.045	0.035	2.308	-1.113	-1.904	5.715	-2.913	-2.010	0.002
209	A	218	LYS	1	0.837	0.884	2.126	-7.306	-8.335	9.076	-0.697	-7.351	-0.028
210	A	219	ASN	0	0.017	0.005	2.724	-1.959	-0.315	0.189	-0.655	-1.177	-0.004
211	A	220	PRO	0	0.085	0.045	5.913	-0.357	-0.357	0.000	0.000	0.000	0.000
212	A	221	LYS	1	0.938	0.994	7.991	-0.331	-0.331	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.938	0.952	9.754	0.030	0.030	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.037	0.002	5.153	-0.588	-0.529	-0.001	-0.001	-0.056	0.000
215	A	224	VAL	0	0.063	0.031	6.944	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	225	PRO	0	-0.005	0.021	8.503	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	226	ILE	0	0.010	0.008	10.116	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.006	0.001	7.452	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.055	-0.043	9.582	0.064	0.064	0.000	0.000	0.000	0.000
220	A	229	ILE	0	0.015	0.013	12.241	0.036	0.036	0.000	0.000	0.000	0.000
221	A	230	GLY	0	-0.003	0.000	12.831	0.020	0.020	0.000	0.000	0.000	0.000
222	A	231	GLY	0	0.032	0.007	12.258	0.017	0.017	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.030	0.006	13.279	0.048	0.048	0.000	0.000	0.000	0.000
224	A	233	LEU	0	-0.005	-0.005	16.599	0.029	0.029	0.000	0.000	0.000	0.000
225	A	234	ILE	0	-0.007	0.001	13.578	0.012	0.012	0.000	0.000	0.000	0.000
226	A	235	ALA	0	0.061	0.013	17.131	0.026	0.026	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.042	-0.016	18.748	0.036	0.036	0.000	0.000	0.000	0.000
228	A	237	VAL	0	-0.012	-0.002	20.999	0.027	0.027	0.000	0.000	0.000	0.000
229	A	238	CYS	0	-0.022	-0.011	19.759	0.011	0.011	0.000	0.000	0.000	0.000
230	A	239	TYR	0	0.015	-0.002	21.463	0.013	0.013	0.000	0.000	0.000	0.000
231	A	240	VAL	0	0.017	0.025	24.664	0.018	0.018	0.000	0.000	0.000	0.000
232	A	241	LEU	0	-0.052	0.000	25.577	0.015	0.015	0.000	0.000	0.000	0.000
233	A	242	SER	0	0.040	0.034	25.986	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	243	THR	0	-0.027	-0.047	27.937	0.015	0.015	0.000	0.000	0.000	0.000
235	A	244	THR	0	-0.070	-0.061	30.170	0.012	0.012	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.020	0.012	30.346	0.009	0.009	0.000	0.000	0.000	0.000
237	A	246	ILE	0	0.053	0.025	30.124	0.002	0.002	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.074	0.023	33.907	0.010	0.010	0.000	0.000	0.000	0.000
239	A	248	GLY	0	-0.002	-0.007	36.166	0.006	0.006	0.000	0.000	0.000	0.000
240	A	249	MET	0	0.048	0.019	36.083	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	250	ILE	0	-0.050	-0.021	33.869	0.005	0.005	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.002	0.005	35.929	0.005	0.005	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.018	0.011	39.066	0.002	0.002	0.000	0.000	0.000	0.000
244	A	253	ALA	0	0.034	-0.007	41.149	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.075	0.019	40.240	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.012	-0.014	40.656	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	256	ARG	1	0.915	0.973	41.728	0.076	0.076	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.048	0.014	35.333	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.062	-0.024	37.663	0.000	0.000	0.000	0.000	0.000	0.000
250	A	259	ALA	0	-0.024	0.007	39.307	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	SER	0	-0.015	-0.004	38.248	0.002	0.002	0.000	0.000	0.000	0.000
252	A	261	PRO	0	0.013	-0.008	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	262	PHE	0	0.029	0.007	29.082	0.002	0.002	0.000	0.000	0.000	0.000
254	A	263	GLY	0	0.039	0.011	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	264	ASP	-1	-0.847	-0.937	32.073	-0.119	-0.119	0.000	0.000	0.000	0.000
256	A	265	ALA	0	-0.073	-0.032	34.904	0.003	0.003	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.026	-0.022	32.408	0.002	0.002	0.000	0.000	0.000	0.000
258	A	267	ARG	1	0.867	0.950	31.639	0.134	0.134	0.000	0.000	0.000	0.000
259	A	268	MET	0	-0.015	-0.013	36.211	0.006	0.006	0.000	0.000	0.000	0.000
260	A	269	ALA	0	-0.042	-0.015	38.795	0.003	0.003	0.000	0.000	0.000	0.000
261	A	270	LEU	0	0.032	-0.001	35.504	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	271	GLY	0	-0.052	0.000	37.854	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	272	ASP	-1	-0.800	-0.901	32.905	-0.153	-0.153	0.000	0.000	0.000	0.000
264	A	273	THR	0	-0.070	-0.038	36.093	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.017	-0.008	35.501	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.002	-0.010	35.388	0.007	0.007	0.000	0.000	0.000	0.000
267	A	276	ALA	0	0.011	0.048	32.349	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	277	ILE	0	-0.024	-0.008	27.257	0.000	0.000	0.000	0.000	0.000	0.000
269	A	278	VAL	0	0.050	0.017	27.228	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	279	SER	0	0.027	-0.003	26.256	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	280	PHE	0	-0.009	-0.003	26.386	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	CYS	0	-0.047	-0.005	21.762	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.007	-0.002	21.453	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	283	ALA	0	0.052	0.037	23.261	0.006	0.006	0.000	0.000	0.000	0.000
275	A	284	ALA	0	0.006	-0.008	18.738	0.005	0.005	0.000	0.000	0.000	0.000
276	A	285	GLY	0	-0.024	-0.023	17.634	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	286	CYS	0	-0.052	-0.006	18.599	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.049	0.012	18.592	0.019	0.019	0.000	0.000	0.000	0.000
279	A	288	GLY	0	-0.028	-0.012	14.711	0.003	0.003	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.019	-0.015	13.263	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	290	LEU	0	0.019	0.026	15.021	0.043	0.043	0.000	0.000	0.000	0.000
282	A	291	GLY	0	0.041	0.009	13.041	0.046	0.046	0.000	0.000	0.000	0.000
283	A	292	GLY	0	0.016	0.009	10.420	0.070	0.070	0.000	0.000	0.000	0.000
284	A	293	TRP	0	0.069	0.032	11.443	0.106	0.106	0.000	0.000	0.000	0.000
285	A	294	THR	0	0.003	-0.003	13.884	0.052	0.052	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.063	-0.033	6.858	0.115	0.115	0.000	0.000	0.000	0.000
287	A	296	LEU	0	-0.041	-0.022	10.115	0.153	0.153	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.028	0.021	12.665	0.046	0.046	0.000	0.000	0.000	0.000
289	A	298	GLY	0	0.015	-0.011	14.746	0.009	0.009	0.000	0.000	0.000	0.000
290	A	299	GLN	0	-0.090	-0.032	9.951	0.108	0.108	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.015	-0.018	13.304	0.011	0.011	0.000	0.000	0.000	0.000
292	A	301	ALA	0	-0.012	0.007	16.214	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.897	0.947	12.338	-0.790	-0.790	0.000	0.000	0.000	0.000
294	A	303	ALA	0	-0.059	-0.030	15.267	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.002	0.000	16.936	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	305	ALA	0	0.042	0.029	19.663	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.908	-0.961	16.500	0.520	0.520	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.855	-0.885	20.113	0.287	0.287	0.000	0.000	0.000	0.000
299	A	308	GLY	0	-0.028	-0.018	22.773	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	309	LEU	0	-0.089	-0.043	24.449	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	310	PHE	0	0.065	0.020	21.854	0.012	0.012	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.011	0.002	24.411	0.015	0.015	0.000	0.000	0.000	0.000
303	A	312	PRO	0	0.114	0.040	23.297	0.016	0.016	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.019	-0.012	21.935	0.028	0.028	0.000	0.000	0.000	0.000
305	A	314	PHE	0	-0.028	-0.010	19.261	0.015	0.015	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.042	0.028	17.287	0.053	0.053	0.000	0.000	0.000	0.000
307	A	316	ARG	1	0.913	0.936	17.012	-0.298	-0.298	0.000	0.000	0.000	0.000
308	A	317	VAL	0	0.015	0.029	16.247	0.063	0.063	0.000	0.000	0.000	0.000
309	A	318	ASN	0	0.043	0.031	13.420	0.044	0.044	0.000	0.000	0.000	0.000
310	A	319	LYS	1	0.860	0.928	12.504	-0.510	-0.510	0.000	0.000	0.000	0.000
311	A	320	ALA	0	0.070	0.047	8.247	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	321	GLY	0	-0.053	-0.031	6.726	0.578	0.578	0.000	0.000	0.000	0.000
313	A	322	THR	0	0.014	-0.002	8.102	0.094	0.094	0.000	0.000	0.000	0.000
314	A	323	PRO	0	-0.006	0.009	9.329	0.052	0.052	0.000	0.000	0.000	0.000
315	A	324	VAL	0	0.011	0.001	10.908	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.066	0.029	14.227	-0.036	-0.036	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.021	0.003	17.401	-0.037	-0.037	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.033	-0.014	13.897	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	328	LEU	0	0.046	0.014	17.258	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	329	ILE	0	-0.032	0.000	20.427	-0.024	-0.024	0.000	0.000	0.000	0.000
321	A	330	VAL	0	0.032	0.016	18.439	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	331	GLY	0	0.057	0.032	20.966	-0.022	-0.022	0.000	0.000	0.000	0.000
323	A	332	VAL	0	0.000	-0.017	22.070	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.032	-0.003	24.606	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	334	MET	0	-0.020	-0.003	19.468	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	335	THR	0	-0.003	-0.002	24.820	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	336	ILE	0	0.024	0.025	27.390	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	337	PHE	0	-0.031	-0.027	27.805	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	338	GLN	0	0.009	0.020	27.536	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	339	PHE	0	0.023	-0.002	29.542	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	340	SER	0	-0.029	-0.018	32.829	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	341	SER	0	-0.078	-0.059	30.915	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	MET	0	-0.023	0.006	31.674	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	343	SER	0	-0.004	-0.004	34.808	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.008	0.007	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	345	ASN	0	0.033	0.004	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	346	ALA	0	-0.009	0.021	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	347	ALA	0	0.003	0.004	36.498	0.003	0.003	0.000	0.000	0.000	0.000
339	A	348	LYS	1	0.864	0.897	37.113	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	349	GLU	-1	-0.803	-0.893	36.655	0.002	0.002	0.000	0.000	0.000	0.000
341	A	350	PHE	0	-0.013	-0.013	31.762	0.000	0.000	0.000	0.000	0.000	0.000
342	A	351	GLY	0	0.028	0.018	32.248	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	352	LEU	0	-0.008	0.012	33.173	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	353	VAL	0	0.046	0.025	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	354	SER	0	0.005	0.000	27.572	0.001	0.001	0.000	0.000	0.000	0.000
346	A	355	SER	0	-0.043	-0.035	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	356	VAL	0	0.006	0.002	29.257	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.035	-0.009	25.239	0.001	0.001	0.000	0.000	0.000	0.000
349	A	358	VAL	0	0.046	0.017	24.509	0.003	0.003	0.000	0.000	0.000	0.000
350	A	359	ILE	0	0.036	0.006	25.006	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	360	PHE	0	-0.025	-0.002	24.890	0.005	0.005	0.000	0.000	0.000	0.000
352	A	361	THR	0	0.047	0.023	20.235	0.015	0.015	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.027	-0.016	21.974	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	363	VAL	0	-0.034	-0.003	24.586	0.001	0.001	0.000	0.000	0.000	0.000
355	A	364	PRO	0	0.015	0.006	20.016	0.006	0.006	0.000	0.000	0.000	0.000
356	A	365	TYR	0	-0.053	-0.053	17.619	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	366	LEU	0	0.036	0.035	21.946	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	367	TYR	0	0.000	-0.023	23.839	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	368	THR	0	-0.006	-0.007	18.588	0.016	0.016	0.000	0.000	0.000	0.000
360	A	369	CYS	0	-0.047	-0.017	21.695	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	370	ALA	0	0.007	-0.002	24.019	0.001	0.001	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.032	0.017	22.239	0.004	0.004	0.000	0.000	0.000	0.000
363	A	372	LEU	0	-0.064	-0.027	20.846	0.002	0.002	0.000	0.000	0.000	0.000
364	A	373	LEU	0	-0.057	-0.026	23.249	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	374	LEU	0	0.004	-0.009	27.027	0.002	0.002	0.000	0.000	0.000	0.000
366	A	375	LEU	0	-0.008	0.004	22.846	0.007	0.007	0.000	0.000	0.000	0.000
367	A	376	GLY	0	-0.023	-0.003	23.845	0.003	0.003	0.000	0.000	0.000	0.000
368	A	377	HIS	0	-0.026	-0.006	24.756	-0.015	-0.015	0.000	0.000	0.000	0.000
369	A	378	GLY	0	0.036	0.014	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	379	HIS	0	0.049	0.009	23.291	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	380	PHE	0	0.001	-0.005	24.603	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	381	GLY	0	-0.023	0.013	26.573	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	382	LYS	1	0.898	0.941	28.272	-0.016	-0.016	0.000	0.000	0.000	0.000
374	A	383	ALA	0	0.075	0.045	27.868	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.980	0.967	29.394	-0.010	-0.010	0.000	0.000	0.000	0.000
376	A	385	PRO	0	0.049	0.025	30.286	0.000	0.000	0.000	0.000	0.000	0.000
377	A	386	LEU	0	0.060	0.037	26.335	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	387	TYR	0	0.041	0.003	22.161	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.069	-0.033	27.140	0.001	0.001	0.000	0.000	0.000	0.000
380	A	389	LEU	0	0.037	0.036	29.743	0.002	0.002	0.000	0.000	0.000	0.000
381	A	390	ILE	0	0.015	0.008	23.562	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	391	THR	0	-0.001	-0.031	24.552	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	392	PHE	0	0.005	0.010	26.423	0.004	0.004	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.006	0.014	27.329	0.000	0.000	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.021	0.014	23.889	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	395	PHE	0	0.011	0.005	25.764	0.004	0.004	0.000	0.000	0.000	0.000
387	A	396	VAL	0	0.036	0.014	28.244	0.002	0.002	0.000	0.000	0.000	0.000
388	A	397	TYR	0	-0.074	-0.037	22.704	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	398	CYS	0	-0.023	-0.018	25.007	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.001	-0.002	27.401	0.004	0.004	0.000	0.000	0.000	0.000
391	A	400	TRP	0	0.007	-0.006	31.133	0.000	0.000	0.000	0.000	0.000	0.000
392	A	401	ALA	0	0.011	0.018	27.881	0.001	0.001	0.000	0.000	0.000	0.000
393	A	402	VAL	0	-0.024	-0.001	29.364	0.001	0.001	0.000	0.000	0.000	0.000
394	A	403	ILE	0	-0.027	-0.017	31.447	0.002	0.002	0.000	0.000	0.000	0.000
395	A	404	GLY	0	-0.028	0.000	33.748	0.002	0.002	0.000	0.000	0.000	0.000
396	A	405	SER	0	-0.003	-0.025	31.642	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	406	GLY	0	0.044	0.016	34.023	0.005	0.005	0.000	0.000	0.000	0.000
398	A	407	ALA	0	0.021	0.017	36.438	0.003	0.003	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.927	0.956	37.366	0.010	0.010	0.000	0.000	0.000	0.000
400	A	409	GLU	-1	-0.857	-0.927	32.575	-0.029	-0.029	0.000	0.000	0.000	0.000
401	A	410	VAL	0	0.073	0.030	33.034	0.006	0.006	0.000	0.000	0.000	0.000
402	A	411	MET	0	-0.053	-0.015	34.417	0.005	0.005	0.000	0.000	0.000	0.000
403	A	412	TRP	0	0.064	0.014	34.611	0.006	0.006	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.031	0.026	30.752	0.006	0.006	0.000	0.000	0.000	0.000
405	A	414	PHE	0	-0.033	-0.007	32.269	0.007	0.007	0.000	0.000	0.000	0.000
406	A	415	VAL	0	0.026	0.006	34.770	0.005	0.005	0.000	0.000	0.000	0.000
407	A	416	THR	0	-0.010	-0.005	29.777	0.005	0.005	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.005	0.006	29.790	0.009	0.009	0.000	0.000	0.000	0.000
409	A	418	MET	0	-0.010	0.010	32.666	0.006	0.006	0.000	0.000	0.000	0.000
410	A	419	VAL	0	0.022	0.010	33.721	0.004	0.004	0.000	0.000	0.000	0.000
411	A	420	ILE	0	-0.027	-0.013	28.897	0.007	0.007	0.000	0.000	0.000	0.000
412	A	421	THR	0	-0.007	-0.026	32.139	0.008	0.008	0.000	0.000	0.000	0.000
413	A	422	ALA	0	0.012	0.013	34.358	0.004	0.004	0.000	0.000	0.000	0.000
414	A	423	LEU	0	-0.006	-0.013	31.035	0.003	0.003	0.000	0.000	0.000	0.000
415	A	424	TYR	0	-0.022	-0.007	29.998	0.010	0.010	0.000	0.000	0.000	0.000
416	A	425	ALA	0	0.008	-0.006	33.312	0.005	0.005	0.000	0.000	0.000	0.000
417	A	426	LEU	0	-0.015	-0.009	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	427	ASN	0	-0.086	-0.046	32.806	0.003	0.003	0.000	0.000	0.000	0.000
419	A	428	TYR	0	-0.023	-0.002	28.534	0.012	0.012	0.000	0.000	0.000	0.000
420	A	429	ASN	0	-0.040	-0.014	34.251	0.001	0.001	0.000	0.000	0.000	0.000
421	A	430	ARG	1	1.010	0.988	37.543	-0.085	-0.085	0.000	0.000	0.000	0.000
422	A	431	ILE	0	-0.019	0.003	31.130	0.001	0.001	0.000	0.000	0.000	0.000
423	A	432	HIS	0	0.007	0.021	33.215	0.014	0.014	0.000	0.000	0.000	0.000
424	A	433	LYS	1	0.961	0.982	31.015	-0.136	-0.136	0.000	0.000	0.000	0.000
425	A	434	ASN	0	0.023	-0.004	34.586	0.000	0.000	0.000	0.000	0.000	0.000
426	A	435	PRO	0	-0.077	0.018	34.532	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	436	TYR	0	0.057	-0.012	37.737	0.000	0.000	0.000	0.000	0.000	0.000
428	A	437	PRO	0	-0.026	-0.030	39.869	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	438	LEU	0	-0.014	0.002	42.001	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	439	ASP	-1	-0.887	-0.934	45.639	0.049	0.049	0.000	0.000	0.000	0.000
431	A	440	ALA	0	-0.027	-0.032	48.026	0.002	0.002	0.000	0.000	0.000	0.000
432	A	441	PRO	0	-0.018	0.013	49.199	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)