FMO DATABASE

FMODB ID: 39ZVL

Calculation Name: 3HN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HN7

Chain ID: A

ChEMBL ID:

UniProt ID: Q4FVQ2

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	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	486
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9275811.184093
FMO2-HF: Nuclear repulsion	9089794.239363
FMO2-HF: Total energy	-186016.94473
FMO2-MP2: Total energy	-186557.746995

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
-3.758	-0.619	0.814	-1.74	-2.215	-0.008

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.006

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	2	HIS	0	0.027	0.050	3.842	-0.744	0.185	-0.008	-0.458	-0.463	0.001
4	A	3	ILE	0	-0.018	-0.009	6.586	0.419	0.419	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.032	0.017	8.807	0.124	0.124	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.007	-0.004	11.812	0.042	0.042	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.010	-0.008	14.739	0.039	0.039	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.012	-0.006	18.475	0.007	0.007	0.000	0.000	0.000	0.000
9	A	8	ILE	0	-0.050	-0.023	13.999	0.004	0.004	0.000	0.000	0.000	0.000
10	A	9	CYS	0	0.018	0.020	18.191	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.019	0.032	21.020	0.019	0.019	0.000	0.000	0.000	0.000
12	A	11	THR	0	0.010	-0.035	20.594	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	12	PHE	0	0.011	0.009	18.967	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	13	MET	0	0.013	0.009	16.833	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.085	0.043	15.881	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.033	-0.030	15.721	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.023	-0.006	13.439	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.021	0.016	11.593	-0.091	-0.091	0.000	0.000	0.000	0.000
19	A	18	LEU	0	-0.003	-0.010	10.918	-0.082	-0.082	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.017	-0.006	11.626	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.003	0.007	7.689	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.837	0.895	6.560	0.499	0.499	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.038	-0.005	7.739	0.042	0.042	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.027	-0.016	6.256	0.086	0.086	0.000	0.000	0.000	0.000
25	A	24	GLY	0	-0.024	0.005	4.511	-0.061	0.046	-0.001	-0.019	-0.087	0.000
26	A	25	HIS	0	-0.057	-0.029	2.653	-3.214	-1.177	0.820	-1.315	-1.543	-0.009
27	A	26	THR	0	0.010	0.006	3.639	1.346	1.412	0.003	0.052	-0.122	0.000
28	A	27	VAL	0	-0.018	-0.012	6.203	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.033	-0.008	9.249	0.171	0.171	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.033	-0.004	12.621	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.055	-0.013	15.683	0.041	0.041	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.797	-0.911	19.337	-0.217	-0.217	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.005	0.014	22.339	0.007	0.007	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.002	-0.002	25.345	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.071	0.030	22.033	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.014	0.016	24.214	0.015	0.015	0.000	0.000	0.000	0.000
37	A	36	PRO	0	-0.037	0.023	24.413	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.070	-0.003	24.942	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.036	-0.005	19.362	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	39	SER	0	0.044	0.007	20.081	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	40	THR	0	0.039	0.020	20.060	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	41	GLN	0	0.003	0.019	18.860	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.003	-0.004	15.001	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.911	-0.953	15.470	-0.215	-0.215	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.053	-0.026	16.813	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.013	0.013	13.007	0.012	0.012	0.000	0.000	0.000	0.000
47	A	46	GLY	0	-0.019	-0.006	12.164	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.059	-0.024	11.555	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.037	-0.006	13.174	0.080	0.080	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.009	-0.022	15.218	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.958	-0.990	17.913	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.907	-0.949	20.390	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.022	-0.014	23.812	0.009	0.009	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.006	-0.030	21.662	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.010	0.003	22.626	0.015	0.015	0.000	0.000	0.000	0.000
56	A	55	ILE	0	0.070	0.029	21.736	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	56	ALA	0	-0.032	-0.013	20.936	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	57	HIS	1	0.895	0.939	18.245	0.224	0.224	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.053	-0.012	16.125	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.055	-0.001	17.206	0.025	0.025	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.023	-0.012	13.725	0.016	0.016	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.028	0.009	14.691	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.027	0.012	10.830	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.834	-0.944	6.972	-0.893	-0.893	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.068	-0.037	9.719	0.144	0.144	0.000	0.000	0.000	0.000
66	A	65	VAL	0	0.024	0.018	11.353	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.010	-0.003	12.007	0.046	0.046	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.034	-0.025	14.809	0.020	0.020	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.070	0.026	18.587	0.012	0.012	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.057	-0.057	20.848	0.020	0.020	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.022	0.021	24.401	0.012	0.012	0.000	0.000	0.000	0.000
72	A	71	MET	0	-0.041	0.004	21.554	0.008	0.008	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.980	0.980	24.896	0.115	0.115	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.830	0.872	27.462	0.102	0.102	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.024	-0.009	28.889	0.005	0.005	0.000	0.000	0.000	0.000
76	A	75	MET	0	-0.021	0.001	25.904	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.850	-0.925	26.918	-0.116	-0.116	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.012	-0.006	20.980	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.006	-0.011	21.906	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.736	-0.852	23.947	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	80	TYR	0	0.075	0.049	19.860	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	MET	0	-0.033	-0.019	18.589	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.078	-0.040	20.778	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.923	-0.947	23.327	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.128	-0.077	20.619	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.011	0.008	20.263	0.006	0.006	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.027	-0.010	15.140	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.855	0.949	11.704	0.333	0.333	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.030	0.003	14.570	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	89	THR	0	0.026	0.011	13.694	0.035	0.035	0.000	0.000	0.000	0.000
91	A	90	SER	0	0.003	0.010	16.559	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.074	0.017	16.174	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.013	-0.009	16.350	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	93	GLN	0	-0.038	-0.012	15.752	0.019	0.019	0.000	0.000	0.000	0.000
95	A	94	PHE	0	0.039	0.019	8.530	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	LEU	0	0.007	0.009	12.721	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.042	-0.030	14.693	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.916	-0.963	12.399	-0.280	-0.280	0.000	0.000	0.000	0.000
99	A	98	GLN	0	-0.011	0.006	7.279	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.007	0.004	10.963	0.004	0.004	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.049	-0.034	13.342	0.046	0.046	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.002	0.023	14.968	0.027	0.027	0.000	0.000	0.000	0.000
103	A	102	SER	0	-0.083	-0.051	14.869	0.017	0.017	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.779	0.898	14.386	0.200	0.200	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.003	0.022	19.358	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.014	0.001	20.404	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.018	-0.014	23.095	0.012	0.012	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.001	0.009	25.407	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	108	VAL	0	0.009	0.003	26.786	0.010	0.010	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.028	0.024	29.179	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.048	0.007	31.588	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.016	-0.005	34.327	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	112	HIS	0	-0.006	0.015	36.944	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	113	GLY	0	0.045	0.007	35.451	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.887	0.965	30.166	0.097	0.097	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.028	0.001	28.592	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.023	0.002	30.488	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.032	0.007	31.770	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.031	-0.020	26.925	0.003	0.003	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.001	0.003	28.166	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	MET	0	-0.013	0.009	29.378	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.005	-0.001	28.209	0.003	0.003	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.008	-0.002	25.358	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	TRP	0	-0.022	-0.018	27.118	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.022	-0.008	29.675	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.034	-0.022	25.904	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.023	0.012	22.205	0.012	0.012	0.000	0.000	0.000	0.000
128	A	127	TYR	0	-0.039	-0.009	27.397	0.007	0.007	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.086	-0.052	30.581	0.005	0.005	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.013	0.000	28.097	0.004	0.004	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.042	-0.018	24.841	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.767	-0.846	19.682	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.039	-0.023	20.599	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	133	GLY	0	0.050	0.027	18.223	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	134	PHE	0	-0.071	-0.042	18.812	0.015	0.015	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.001	0.003	17.037	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.060	-0.026	20.247	0.009	0.009	0.000	0.000	0.000	0.000
138	A	137	GLY	0	-0.007	-0.008	23.665	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.026	-0.021	26.139	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.020	0.013	24.738	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	140	PRO	0	0.005	0.011	27.388	0.005	0.005	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.026	-0.014	29.804	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.004	-0.008	28.781	0.003	0.003	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.027	0.007	31.991	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.022	0.005	33.139	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.031	0.002	33.450	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.867	-0.938	29.576	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	147	THR	0	0.021	-0.006	27.713	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	148	ASN	0	0.026	0.028	24.215	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.001	-0.002	25.050	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	150	GLN	0	-0.064	-0.044	26.429	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	151	GLN	0	-0.026	-0.005	20.825	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.004	0.014	21.572	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.041	-0.035	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.000	0.018	21.783	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	HIS	1	0.848	0.895	19.232	0.185	0.185	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.003	0.009	21.620	0.007	0.007	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.023	-0.020	16.645	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	TYR	0	-0.030	-0.032	17.110	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.029	0.010	10.966	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.069	0.045	15.025	0.007	0.007	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.008	-0.020	15.463	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	162	GLU	-1	-0.810	-0.901	13.678	-0.178	-0.178	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.935	0.960	16.810	0.039	0.039	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.839	-0.914	18.761	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.982	-0.991	17.696	0.044	0.044	0.000	0.000	0.000	0.000
167	A	166	SER	0	-0.048	-0.020	20.695	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.861	-0.906	23.235	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	ASN	0	-0.038	-0.040	25.272	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	169	SER	0	-0.155	-0.083	27.494	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.023	0.017	23.022	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.012	0.019	25.655	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	THR	0	0.033	-0.013	20.483	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	173	GLY	0	0.011	0.024	19.482	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	TYR	0	-0.054	-0.057	20.526	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.024	0.003	16.201	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.032	0.000	20.743	0.008	0.008	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.002	-0.005	19.745	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.754	-0.866	23.446	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.037	-0.022	24.987	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.827	-0.927	26.483	-0.138	-0.138	0.000	0.000	0.000	0.000
182	A	181	GLU	-1	-0.861	-0.961	27.547	-0.108	-0.108	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.043	-0.007	26.053	0.003	0.003	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.820	-0.916	21.549	-0.200	-0.200	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.012	0.027	22.077	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.054	0.023	21.539	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	PHE	0	-0.018	-0.015	22.967	0.015	0.015	0.000	0.000	0.000	0.000
188	A	187	PHE	0	0.000	0.007	19.204	0.015	0.015	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.785	-0.884	21.522	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.961	0.970	24.192	0.112	0.112	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.823	0.913	20.355	0.166	0.166	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.074	0.037	25.181	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.822	0.900	22.184	0.174	0.174	0.000	0.000	0.000	0.000
194	A	193	PHE	0	-0.017	-0.010	24.909	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	VAL	0	-0.006	0.004	25.339	0.007	0.007	0.000	0.000	0.000	0.000
196	A	195	HIS	0	-0.041	-0.019	20.739	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	TYR	0	0.010	-0.002	19.876	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.902	0.947	22.600	0.122	0.122	0.000	0.000	0.000	0.000
199	A	198	PRO	0	-0.020	0.006	24.210	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.957	0.965	24.553	0.069	0.069	0.000	0.000	0.000	0.000
201	A	200	THR	0	0.000	-0.013	27.606	0.010	0.010	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.019	-0.010	28.532	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.002	0.003	30.730	0.006	0.006	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.026	-0.013	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.004	-0.017	34.617	0.005	0.005	0.000	0.000	0.000	0.000
206	A	205	ASN	0	0.007	-0.007	36.402	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	LEU	0	-0.003	-0.012	38.081	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.921	-0.948	40.369	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	208	PHE	0	-0.010	-0.022	40.894	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.803	-0.893	42.774	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	210	HIS	0	0.013	-0.008	45.463	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.021	0.014	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	ASP	-1	-0.909	-0.942	48.555	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.058	-0.034	48.106	0.000	0.000	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.076	-0.049	41.804	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.035	0.020	44.606	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.852	-0.922	41.514	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.013	-0.013	41.309	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	218	ASP	-1	-0.834	-0.920	41.337	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.016	0.006	38.057	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.019	-0.010	36.409	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.002	-0.011	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	222	THR	0	-0.045	-0.024	35.884	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	GLN	0	-0.013	-0.011	31.725	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	224	PHE	0	0.030	0.003	32.576	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	225	HIS	0	0.034	0.020	33.498	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	HIS	0	-0.038	-0.025	30.675	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	MET	0	0.007	0.020	28.220	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	228	VAL	0	-0.004	-0.009	30.384	0.001	0.001	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.861	0.937	31.812	0.069	0.069	0.000	0.000	0.000	0.000
231	A	230	MET	0	-0.060	-0.024	27.327	0.005	0.005	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.037	0.009	28.811	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.009	0.000	27.668	0.006	0.006	0.000	0.000	0.000	0.000
234	A	233	SER	0	0.030	0.013	30.671	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.043	-0.024	30.778	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLY	0	-0.006	0.014	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.907	0.951	31.836	0.043	0.043	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.026	0.025	32.662	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	238	ILE	0	-0.015	0.004	33.519	0.004	0.004	0.000	0.000	0.000	0.000
240	A	239	MET	0	0.009	0.014	36.048	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.042	0.032	38.744	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	ALA	0	-0.005	-0.008	42.093	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	ALA	0	-0.010	0.000	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.031	0.017	43.144	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	ILE	0	0.040	0.010	44.971	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.018	0.018	43.268	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.040	0.018	38.727	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.773	-0.881	41.656	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.872	-0.947	43.820	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	249	THR	0	-0.094	-0.060	37.580	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.036	-0.022	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.003	0.002	40.550	0.001	0.001	0.000	0.000	0.000	0.000
253	A	252	LYS	1	0.856	0.949	39.627	0.051	0.051	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.040	-0.020	38.840	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.034	-0.019	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	255	TRP	0	0.004	0.006	35.106	0.005	0.005	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.041	-0.023	33.516	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	PRO	0	-0.027	-0.009	35.981	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	ILE	0	0.004	0.000	37.192	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	259	TRP	0	-0.028	-0.011	36.104	0.002	0.002	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.805	0.868	39.666	0.034	0.034	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.020	-0.012	39.560	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.004	-0.002	42.815	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.018	0.016	44.513	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ILE	0	-0.040	-0.024	47.096	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.890	-0.942	50.756	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.032	-0.016	47.003	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	286	SER	0	0.000	-0.010	48.003	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	287	SER	0	-0.065	-0.048	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	288	ASP	-1	-0.820	-0.897	42.806	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	289	TRP	0	0.016	0.008	38.856	0.000	0.000	0.000	0.000	0.000	0.000
272	A	290	GLN	0	0.030	0.010	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	291	ALA	0	0.003	-0.002	44.091	0.000	0.000	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.936	-0.964	46.072	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	293	LEU	0	-0.070	-0.043	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	294	ILE	0	-0.008	-0.002	49.823	0.001	0.001	0.000	0.000	0.000	0.000
277	A	295	SER	0	-0.036	-0.021	50.200	0.002	0.002	0.000	0.000	0.000	0.000
278	A	296	ALA	0	0.063	0.012	50.609	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	297	ASP	-1	-0.857	-0.886	49.632	-0.037	-0.037	0.000	0.000	0.000	0.000
280	A	298	GLY	0	0.018	-0.003	46.635	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	299	SER	0	-0.044	-0.044	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	GLN	0	-0.034	-0.040	46.123	0.001	0.001	0.000	0.000	0.000	0.000
283	A	301	PHE	0	0.017	0.011	41.541	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	THR	0	0.031	0.028	46.201	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	VAL	0	-0.019	-0.006	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	304	SER	0	-0.012	-0.010	44.764	0.002	0.002	0.000	0.000	0.000	0.000
287	A	305	PHE	0	0.024	0.004	41.597	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	306	ASN	0	0.017	-0.001	44.280	0.002	0.002	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.942	-0.952	43.896	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	308	ASN	0	-0.066	-0.067	41.843	0.002	0.002	0.000	0.000	0.000	0.000
291	A	309	LYS	1	0.875	0.933	45.563	0.015	0.015	0.000	0.000	0.000	0.000
292	A	310	GLU	-1	-0.818	-0.901	44.645	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	311	ALA	0	-0.091	-0.022	42.151	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	THR	0	-0.027	-0.035	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	313	ALA	0	-0.049	-0.029	42.916	0.001	0.001	0.000	0.000	0.000	0.000
296	A	314	LEU	0	0.005	0.005	45.053	0.000	0.000	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.010	0.010	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	316	ASN	0	0.017	0.015	43.615	0.001	0.001	0.000	0.000	0.000	0.000
299	A	317	TRP	0	-0.014	-0.016	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.013	0.009	41.139	0.001	0.001	0.000	0.000	0.000	0.000
301	A	319	MET	0	-0.032	0.000	37.604	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	320	SER	0	0.047	0.023	42.149	0.002	0.002	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.002	0.003	43.574	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.077	0.021	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	323	HIS	0	-0.006	0.008	38.375	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	ASN	0	0.017	-0.020	39.053	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	325	VAL	0	0.024	0.038	39.936	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	326	ASN	0	-0.003	-0.016	40.986	0.000	0.000	0.000	0.000	0.000	0.000
309	A	327	ASN	0	-0.003	-0.004	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.023	0.012	36.323	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	329	LEU	0	-0.034	-0.005	37.471	0.000	0.000	0.000	0.000	0.000	0.000
312	A	330	VAL	0	0.003	-0.001	35.115	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	ALA	0	0.001	0.006	32.996	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.011	-0.004	33.587	0.000	0.000	0.000	0.000	0.000	0.000
315	A	333	ALA	0	0.010	0.017	35.700	0.001	0.001	0.000	0.000	0.000	0.000
316	A	334	ALA	0	-0.008	-0.020	30.975	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	ALA	0	-0.008	-0.008	31.136	0.000	0.000	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.004	0.021	32.207	0.003	0.003	0.000	0.000	0.000	0.000
319	A	337	ASN	0	-0.068	-0.043	31.139	0.007	0.007	0.000	0.000	0.000	0.000
320	A	338	ILE	0	-0.056	-0.010	27.156	0.001	0.001	0.000	0.000	0.000	0.000
321	A	339	GLY	0	0.015	0.013	30.139	0.000	0.000	0.000	0.000	0.000	0.000
322	A	340	VAL	0	-0.024	0.001	31.243	0.003	0.003	0.000	0.000	0.000	0.000
323	A	341	SER	0	0.001	-0.002	33.881	0.001	0.001	0.000	0.000	0.000	0.000
324	A	342	VAL	0	0.103	0.036	37.464	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	343	LYS	1	0.987	0.997	39.760	0.024	0.024	0.000	0.000	0.000	0.000
326	A	344	THR	0	-0.020	-0.008	34.596	0.001	0.001	0.000	0.000	0.000	0.000
327	A	345	ALA	0	0.045	0.024	35.504	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	346	CYS	0	0.015	0.015	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	347	ALA	0	-0.015	0.000	38.400	0.000	0.000	0.000	0.000	0.000	0.000
330	A	348	ALA	0	-0.005	0.005	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	349	LEU	0	-0.005	-0.014	34.961	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	350	SER	0	-0.010	-0.011	37.516	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	ALA	0	-0.063	-0.020	36.783	0.001	0.001	0.000	0.000	0.000	0.000
334	A	352	PHE	0	-0.040	-0.014	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	353	ALA	0	0.007	0.001	35.221	0.002	0.002	0.000	0.000	0.000	0.000
336	A	354	GLY	0	0.033	0.021	35.807	0.001	0.001	0.000	0.000	0.000	0.000
337	A	355	ILE	0	-0.066	-0.024	31.217	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.859	0.909	29.898	0.089	0.089	0.000	0.000	0.000	0.000
339	A	357	ARG	1	0.795	0.879	28.750	0.106	0.106	0.000	0.000	0.000	0.000
340	A	358	ARG	1	0.869	0.947	33.145	0.077	0.077	0.000	0.000	0.000	0.000
341	A	359	MET	0	-0.048	-0.032	36.024	0.004	0.004	0.000	0.000	0.000	0.000
342	A	360	GLU	-1	-0.821	-0.872	33.644	-0.079	-0.079	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.030	-0.007	37.655	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	362	ILE	0	-0.024	-0.022	35.082	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	363	GLY	0	-0.002	-0.013	38.265	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	364	ASP	-1	-0.926	-0.962	41.385	-0.044	-0.044	0.000	0.000	0.000	0.000
347	A	365	VAL	0	-0.015	-0.003	42.978	0.001	0.001	0.000	0.000	0.000	0.000
348	A	366	ASN	0	-0.038	-0.015	46.169	0.001	0.001	0.000	0.000	0.000	0.000
349	A	367	ASP	-1	-0.872	-0.937	49.541	-0.037	-0.037	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.048	-0.002	45.538	0.000	0.000	0.000	0.000	0.000	0.000
351	A	369	LEU	0	-0.027	-0.010	45.080	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	370	VAL	0	0.013	0.001	39.134	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	371	PHE	0	-0.002	-0.022	39.413	0.001	0.001	0.000	0.000	0.000	0.000
354	A	372	ASP	-1	-0.776	-0.880	32.666	-0.098	-0.098	0.000	0.000	0.000	0.000
355	A	373	ASP	-1	-0.780	-0.894	34.938	-0.077	-0.077	0.000	0.000	0.000	0.000
356	A	374	PHE	0	0.019	0.008	30.177	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	375	ALA	0	-0.038	-0.003	31.806	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	376	HIS	0	-0.010	-0.024	29.527	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	377	HIS	1	0.925	0.954	32.300	0.089	0.089	0.000	0.000	0.000	0.000
360	A	378	PRO	0	0.058	0.026	35.188	0.002	0.002	0.000	0.000	0.000	0.000
361	A	379	THR	0	0.019	0.010	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	380	ALA	0	-0.084	-0.036	35.275	0.002	0.002	0.000	0.000	0.000	0.000
363	A	381	ILE	0	0.033	0.008	36.845	0.001	0.001	0.000	0.000	0.000	0.000
364	A	382	THR	0	0.044	0.026	39.208	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	THR	0	0.003	0.019	39.731	0.003	0.003	0.000	0.000	0.000	0.000
366	A	384	THR	0	-0.060	-0.048	37.660	0.003	0.003	0.000	0.000	0.000	0.000
367	A	385	LEU	0	-0.001	-0.002	40.735	0.002	0.002	0.000	0.000	0.000	0.000
368	A	386	ASP	-1	-0.875	-0.925	43.861	-0.048	-0.048	0.000	0.000	0.000	0.000
369	A	387	GLY	0	-0.076	-0.041	43.879	0.003	0.003	0.000	0.000	0.000	0.000
370	A	388	ALA	0	0.000	-0.019	43.553	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	LYS	1	0.956	0.984	45.315	0.045	0.045	0.000	0.000	0.000	0.000
372	A	390	LYS	1	0.906	0.955	48.082	0.046	0.046	0.000	0.000	0.000	0.000
373	A	391	LYS	1	0.905	0.969	43.276	0.053	0.053	0.000	0.000	0.000	0.000
374	A	392	LEU	0	-0.050	-0.037	45.373	0.001	0.001	0.000	0.000	0.000	0.000
375	A	393	ALA	0	-0.010	0.008	49.763	0.001	0.001	0.000	0.000	0.000	0.000
376	A	394	ASP	-1	-0.903	-0.960	53.013	-0.035	-0.035	0.000	0.000	0.000	0.000
377	A	395	ARG	1	0.827	0.929	49.828	0.042	0.042	0.000	0.000	0.000	0.000
378	A	396	ARG	1	0.805	0.903	50.826	0.042	0.042	0.000	0.000	0.000	0.000
379	A	397	LEU	0	-0.038	-0.024	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	398	TRP	0	-0.051	-0.038	44.766	0.000	0.000	0.000	0.000	0.000	0.000
381	A	399	ALA	0	0.014	0.011	41.775	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	400	ILE	0	-0.007	-0.009	37.796	0.001	0.001	0.000	0.000	0.000	0.000
383	A	401	ILE	0	0.008	-0.009	36.327	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	402	GLU	-1	-0.812	-0.874	29.975	-0.125	-0.125	0.000	0.000	0.000	0.000
385	A	403	PRO	0	-0.067	-0.028	32.649	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	404	ARG	1	0.848	0.916	24.368	0.150	0.150	0.000	0.000	0.000	0.000
387	A	405	SER	0	-0.001	0.011	28.734	0.002	0.002	0.000	0.000	0.000	0.000
388	A	406	ASN	0	-0.038	-0.049	28.825	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	407	THR	0	0.000	0.014	28.825	0.005	0.005	0.000	0.000	0.000	0.000
390	A	408	MET	0	-0.101	-0.034	28.113	0.007	0.007	0.000	0.000	0.000	0.000
391	A	409	LYS	1	0.890	0.966	32.740	0.072	0.072	0.000	0.000	0.000	0.000
392	A	410	MET	0	-0.008	-0.011	33.276	0.000	0.000	0.000	0.000	0.000	0.000
393	A	411	GLY	0	0.028	0.032	35.841	0.000	0.000	0.000	0.000	0.000	0.000
394	A	412	ILE	0	-0.043	-0.024	36.358	0.003	0.003	0.000	0.000	0.000	0.000
395	A	413	HIS	0	0.128	0.067	40.198	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	414	GLN	0	-0.021	-0.031	39.765	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	415	ASP	-1	-0.862	-0.938	42.074	-0.055	-0.055	0.000	0.000	0.000	0.000
398	A	416	SER	0	-0.020	-0.009	40.807	0.000	0.000	0.000	0.000	0.000	0.000
399	A	417	LEU	0	-0.026	-0.016	36.752	0.000	0.000	0.000	0.000	0.000	0.000
400	A	418	ALA	0	0.088	0.065	40.870	0.000	0.000	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.026	0.009	44.155	0.000	0.000	0.000	0.000	0.000	0.000
402	A	420	SER	0	-0.067	-0.019	41.189	0.001	0.001	0.000	0.000	0.000	0.000
403	A	421	ALA	0	0.024	0.007	42.891	0.000	0.000	0.000	0.000	0.000	0.000
404	A	422	THR	0	-0.050	-0.042	44.503	0.002	0.002	0.000	0.000	0.000	0.000
405	A	423	LEU	0	-0.031	-0.016	47.284	0.002	0.002	0.000	0.000	0.000	0.000
406	A	424	ALA	0	-0.063	-0.011	45.409	0.001	0.001	0.000	0.000	0.000	0.000
407	A	425	ASP	-1	-0.851	-0.921	47.539	-0.042	-0.042	0.000	0.000	0.000	0.000
408	A	426	HIS	0	-0.025	-0.018	47.799	0.000	0.000	0.000	0.000	0.000	0.000
409	A	427	THR	0	0.020	0.010	42.299	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	428	LEU	0	-0.046	-0.013	41.773	0.001	0.001	0.000	0.000	0.000	0.000
411	A	429	TRP	0	0.011	-0.016	38.028	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	430	TYR	0	-0.107	-0.101	31.764	0.006	0.006	0.000	0.000	0.000	0.000
413	A	431	GLU	-1	-0.779	-0.897	34.752	-0.088	-0.088	0.000	0.000	0.000	0.000
414	A	432	PRO	0	0.010	0.017	30.472	0.004	0.004	0.000	0.000	0.000	0.000
415	A	433	THR	0	0.040	0.006	33.331	0.002	0.002	0.000	0.000	0.000	0.000
416	A	434	GLY	0	-0.079	-0.025	32.213	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	435	LEU	0	-0.133	-0.079	26.865	-0.008	-0.008	0.000	0.000	0.000	0.000
418	A	436	GLU	-1	-0.826	-0.901	31.277	-0.094	-0.094	0.000	0.000	0.000	0.000
419	A	437	TRP	0	-0.073	-0.067	32.431	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	438	GLY	0	0.010	0.019	34.541	0.001	0.001	0.000	0.000	0.000	0.000
421	A	439	LEU	0	0.009	-0.003	36.031	0.004	0.004	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.876	0.909	38.562	0.062	0.062	0.000	0.000	0.000	0.000
423	A	441	GLU	-1	-0.896	-0.953	41.158	-0.065	-0.065	0.000	0.000	0.000	0.000
424	A	442	VAL	0	-0.060	-0.019	39.671	0.003	0.003	0.000	0.000	0.000	0.000
425	A	443	ILE	0	0.004	0.002	41.101	0.003	0.003	0.000	0.000	0.000	0.000
426	A	444	ASP	-1	-0.835	-0.899	44.035	-0.053	-0.053	0.000	0.000	0.000	0.000
427	A	445	ASN	0	-0.054	-0.038	45.785	0.004	0.004	0.000	0.000	0.000	0.000
428	A	446	ALA	0	0.023	0.017	45.938	0.002	0.002	0.000	0.000	0.000	0.000
429	A	447	THR	0	-0.023	-0.024	47.577	0.003	0.003	0.000	0.000	0.000	0.000
430	A	448	ILE	0	-0.057	-0.015	49.983	0.002	0.002	0.000	0.000	0.000	0.000
431	A	449	ALA	0	-0.032	-0.012	50.837	0.002	0.002	0.000	0.000	0.000	0.000
432	A	450	ASN	0	0.004	0.022	51.040	0.003	0.003	0.000	0.000	0.000	0.000
433	A	451	PRO	0	0.070	0.028	52.125	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.095	-0.054	53.685	0.000	0.000	0.000	0.000	0.000	0.000
435	A	453	ILE	0	-0.028	-0.021	47.477	0.000	0.000	0.000	0.000	0.000	0.000
436	A	454	GLY	0	0.013	0.016	49.355	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	455	SER	0	-0.066	-0.021	50.302	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	456	GLN	0	0.033	-0.008	44.771	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	457	GLN	0	-0.011	0.005	44.939	0.003	0.003	0.000	0.000	0.000	0.000
440	A	458	VAL	0	0.012	0.011	39.453	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	459	LEU	0	-0.035	-0.023	40.416	0.002	0.002	0.000	0.000	0.000	0.000
442	A	460	SER	0	0.049	0.021	37.537	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	461	SER	0	0.045	0.031	36.491	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	462	VAL	0	0.100	0.040	33.493	0.004	0.004	0.000	0.000	0.000	0.000
445	A	463	ASP	-1	-0.891	-0.935	36.522	-0.075	-0.075	0.000	0.000	0.000	0.000
446	A	464	ASP	-1	-0.944	-0.977	38.923	-0.061	-0.061	0.000	0.000	0.000	0.000
447	A	465	ILE	0	0.005	0.003	37.514	0.004	0.004	0.000	0.000	0.000	0.000
448	A	466	ILE	0	0.000	-0.004	36.864	0.003	0.003	0.000	0.000	0.000	0.000
449	A	467	LYS	1	0.959	0.974	41.190	0.063	0.063	0.000	0.000	0.000	0.000
450	A	468	HIS	0	0.004	0.013	44.123	0.003	0.003	0.000	0.000	0.000	0.000
451	A	469	ILE	0	0.023	0.004	41.304	0.003	0.003	0.000	0.000	0.000	0.000
452	A	470	CYS	0	-0.046	-0.020	43.830	0.002	0.002	0.000	0.000	0.000	0.000
453	A	471	THR	0	-0.080	-0.024	46.659	0.003	0.003	0.000	0.000	0.000	0.000
454	A	472	HIS	0	-0.025	-0.030	48.946	0.004	0.004	0.000	0.000	0.000	0.000
455	A	473	ALA	0	-0.019	0.014	47.482	0.002	0.002	0.000	0.000	0.000	0.000
456	A	474	LYS	1	0.849	0.918	49.547	0.041	0.041	0.000	0.000	0.000	0.000
457	A	475	ALA	0	0.049	0.033	51.373	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	476	GLY	0	-0.004	-0.010	51.547	0.001	0.001	0.000	0.000	0.000	0.000
459	A	477	ASP	-1	-0.745	-0.850	48.826	-0.044	-0.044	0.000	0.000	0.000	0.000
460	A	478	ALA	0	-0.019	-0.010	45.769	0.000	0.000	0.000	0.000	0.000	0.000
461	A	479	ILE	0	-0.005	-0.006	41.002	0.000	0.000	0.000	0.000	0.000	0.000
462	A	480	VAL	0	-0.014	-0.016	39.411	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	481	ILE	0	-0.016	0.002	34.822	0.000	0.000	0.000	0.000	0.000	0.000
464	A	482	MET	0	-0.026	-0.006	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	483	SER	0	0.049	0.001	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	484	ASN	0	0.004	-0.002	25.302	0.002	0.002	0.000	0.000	0.000	0.000
467	A	485	GLY	0	-0.002	0.010	26.276	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	486	GLY	0	0.014	-0.005	26.284	0.009	0.009	0.000	0.000	0.000	0.000
469	A	487	PHE	0	0.036	0.034	27.954	0.007	0.007	0.000	0.000	0.000	0.000
470	A	488	GLU	-1	-0.797	-0.871	28.653	-0.109	-0.109	0.000	0.000	0.000	0.000
471	A	489	GLY	0	-0.004	-0.001	29.597	0.004	0.004	0.000	0.000	0.000	0.000
472	A	490	ILE	0	-0.030	-0.015	30.528	0.007	0.007	0.000	0.000	0.000	0.000
473	A	491	HIS	0	0.008	0.012	31.138	0.005	0.005	0.000	0.000	0.000	0.000
474	A	492	GLN	0	0.031	-0.003	33.268	0.004	0.004	0.000	0.000	0.000	0.000
475	A	493	ARG	1	0.845	0.921	32.369	0.099	0.099	0.000	0.000	0.000	0.000
476	A	494	LEU	0	0.021	0.005	36.208	0.005	0.005	0.000	0.000	0.000	0.000
477	A	495	LEU	0	0.010	0.007	36.923	0.005	0.005	0.000	0.000	0.000	0.000
478	A	496	THR	0	-0.013	-0.007	37.438	0.004	0.004	0.000	0.000	0.000	0.000
479	A	497	ALA	0	-0.031	-0.006	40.089	0.003	0.003	0.000	0.000	0.000	0.000
480	A	498	LEU	0	0.044	0.004	42.311	0.003	0.003	0.000	0.000	0.000	0.000
481	A	499	GLY	0	-0.013	-0.006	43.414	0.003	0.003	0.000	0.000	0.000	0.000
482	A	500	ASN	0	-0.054	-0.025	42.464	0.004	0.004	0.000	0.000	0.000	0.000
483	A	501	ILE	0	-0.067	-0.014	46.120	0.002	0.002	0.000	0.000	0.000	0.000
484	A	502	VAL	0	-0.013	-0.002	48.869	0.001	0.001	0.000	0.000	0.000	0.000
485	A	503	ALA	0	0.007	0.008	52.265	0.000	0.000	0.000	0.000	0.000	0.000
486	A	504	ILE	0	-0.026	-0.014	54.706	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:0:GLY)