FMO DATABASE

FMODB ID: V5R61

Calculation Name: 3HOL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HOL

Chain ID: A

ChEMBL ID:

UniProt ID: Q44124

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9311759.677648
FMO2-HF: Nuclear repulsion	9118913.546531
FMO2-HF: Total energy	-192846.131117
FMO2-MP2: Total energy	-193415.405849

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:24:GLH)

Summations of interaction energy for fragment #1(A:24:GLH)

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.
5.706	-8.286	15.805	8.589	-10.401	-0.027

Interaction energy analysis for fragmet #1(A:24:GLH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.012

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	26	TYR	0	-0.013	-0.026	2.401	18.876	4.490	5.112	13.731	-4.457	-0.016
4	A	27	LYS	1	0.905	0.961	2.766	-4.748	-2.507	0.290	-0.913	-1.618	-0.005
5	A	28	ASP	-1	-0.777	-0.883	5.016	-0.041	0.034	-0.001	-0.002	-0.072	0.000
6	A	29	VAL	0	-0.033	-0.030	7.901	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.969	-0.972	9.519	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	31	THR	0	-0.024	-0.022	11.667	0.073	0.073	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.009	-0.001	15.255	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.945	0.973	18.539	0.035	0.035	0.000	0.000	0.000	0.000
11	A	34	LYS	1	0.881	0.940	20.017	0.066	0.066	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-1.000	-0.997	23.240	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	36	LYS	1	0.927	0.953	25.057	0.078	0.078	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.777	-0.879	28.120	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	38	GLN	0	-0.068	-0.036	31.686	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.003	0.013	35.012	0.005	0.005	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.049	0.017	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	41	GLU	-1	-0.897	-0.957	41.333	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	42	LEU	0	-0.055	-0.027	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	43	MET	0	-0.084	-0.038	41.038	0.001	0.001	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.855	-0.917	37.962	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	45	PRO	0	0.004	0.054	37.340	0.001	0.001	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.019	-0.019	40.682	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.010	-0.010	42.405	0.002	0.002	0.000	0.000	0.000	0.000
25	A	48	GLY	0	0.039	0.017	44.778	0.003	0.003	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.047	-0.039	43.523	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.000	-0.011	49.882	0.002	0.002	0.000	0.000	0.000	0.000
28	A	51	VAL	0	0.005	0.024	53.471	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	52	LYS	1	1.001	0.999	55.790	0.021	0.021	0.000	0.000	0.000	0.000
30	A	53	VAL	0	-0.010	-0.005	59.306	0.001	0.001	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.047	-0.014	60.373	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.001	-0.006	62.888	0.001	0.001	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.013	0.006	66.035	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	57	SER	0	-0.009	-0.029	67.919	0.000	0.000	0.000	0.000	0.000	0.000
35	A	58	PHE	0	-0.011	-0.025	71.159	0.000	0.000	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.917	-0.959	69.793	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	60	ASN	0	0.024	0.034	66.443	0.000	0.000	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.958	0.978	68.240	0.009	0.009	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.878	0.936	61.097	0.011	0.011	0.000	0.000	0.000	0.000
40	A	63	VAL	0	0.014	0.016	62.037	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	64	ASP	-1	-0.833	-0.916	58.224	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	65	ILE	0	-0.034	-0.020	54.879	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	66	SER	0	-0.052	-0.027	54.590	0.000	0.000	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.897	-0.946	53.097	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.053	-0.027	49.942	0.000	0.000	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.825	-0.872	50.202	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.025	-0.020	44.415	0.002	0.002	0.000	0.000	0.000	0.000
48	A	71	ILE	0	-0.030	-0.005	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.006	-0.022	44.574	0.001	0.001	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.004	0.011	45.785	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.062	0.009	47.103	0.002	0.002	0.000	0.000	0.000	0.000
52	A	75	ASN	0	0.020	0.028	48.028	0.004	0.004	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.008	-0.010	50.443	0.000	0.000	0.000	0.000	0.000	0.000
54	A	77	ASP	-1	-0.897	-0.959	53.476	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.902	-0.922	54.079	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	79	VAL	0	-0.058	-0.042	55.003	0.000	0.000	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.016	-0.004	54.076	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	81	TYR	0	-0.035	-0.047	55.245	0.001	0.001	0.000	0.000	0.000	0.000
59	A	82	LYS	1	1.010	1.018	59.263	0.020	0.020	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.001	0.002	60.901	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.044	-0.030	61.821	0.000	0.000	0.000	0.000	0.000	0.000
62	A	85	SER	0	-0.014	-0.029	63.900	0.001	0.001	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.067	-0.029	65.822	0.001	0.001	0.000	0.000	0.000	0.000
64	A	87	LYS	1	0.945	0.971	66.995	0.023	0.023	0.000	0.000	0.000	0.000
65	A	88	TYR	0	-0.136	-0.067	64.334	0.000	0.000	0.000	0.000	0.000	0.000
66	A	89	ASN	0	-0.020	-0.017	70.556	0.000	0.000	0.000	0.000	0.000	0.000
67	A	90	TYR	0	0.010	0.017	71.900	0.000	0.000	0.000	0.000	0.000	0.000
68	A	91	PRO	0	-0.057	-0.024	68.073	0.000	0.000	0.000	0.000	0.000	0.000
69	A	92	ASP	-1	-0.892	-0.943	67.683	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	93	ILE	0	-0.057	-0.031	61.855	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.859	0.930	59.771	0.009	0.009	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.019	-0.003	62.025	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	96	LYS	1	0.922	0.965	55.780	0.017	0.017	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.841	-0.905	58.033	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.022	-0.029	57.825	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	99	SER	0	-0.082	-0.043	57.123	0.000	0.000	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.058	-0.014	53.129	0.001	0.001	0.000	0.000	0.000	0.000
78	A	101	GLN	0	-0.046	-0.043	50.507	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.018	-0.011	46.491	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.028	-0.008	48.227	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.866	0.924	50.655	0.017	0.017	0.000	0.000	0.000	0.000
82	A	105	SER	0	-0.005	-0.019	53.281	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	106	GLY	0	-0.007	0.006	55.238	0.001	0.001	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.011	0.000	58.467	0.000	0.000	0.000	0.000	0.000	0.000
85	A	108	VAL	0	-0.013	-0.005	59.987	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	ILE	0	-0.002	-0.008	62.679	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.753	-0.868	65.790	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.011	-0.013	69.406	0.001	0.001	0.000	0.000	0.000	0.000
89	A	112	GLU	-1	-0.958	-0.976	71.436	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	113	HIS	0	-0.090	-0.041	69.917	0.000	0.000	0.000	0.000	0.000	0.000
91	A	114	SER	0	0.018	0.001	72.810	0.001	0.001	0.000	0.000	0.000	0.000
92	A	115	GLY	0	-0.007	-0.002	74.150	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	116	SER	0	-0.006	-0.021	71.503	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	ASN	0	0.032	0.033	69.862	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.747	-0.846	63.429	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.833	0.906	65.989	0.012	0.012	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.058	0.028	63.602	0.001	0.001	0.000	0.000	0.000	0.000
98	A	121	TYR	0	-0.064	-0.043	58.142	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.010	0.008	56.711	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	TYR	0	-0.014	-0.010	53.821	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.064	0.017	46.209	0.001	0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.816	0.914	49.174	0.025	0.025	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.064	0.035	47.322	0.003	0.003	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.086	-0.044	45.047	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	SER	0	0.052	0.003	41.900	0.002	0.002	0.000	0.000	0.000	0.000
106	A	129	PRO	0	-0.039	-0.008	39.022	0.003	0.003	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.002	0.023	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	131	LYS	1	0.800	0.883	34.047	0.041	0.041	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.833	-0.912	34.905	0.000	0.000	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.021	-0.008	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.028	0.013	38.529	0.003	0.003	0.000	0.000	0.000	0.000
112	A	135	VAL	0	-0.045	-0.009	36.716	0.001	0.001	0.000	0.000	0.000	0.000
113	A	136	ASN	0	-0.011	-0.029	38.899	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLN	0	0.019	0.038	41.366	0.001	0.001	0.000	0.000	0.000	0.000
115	A	138	LEU	0	-0.011	0.004	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	139	LEU	0	-0.024	-0.015	45.232	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	140	THR	0	0.020	0.014	48.467	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	TYR	0	-0.041	-0.046	45.492	0.000	0.000	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.004	-0.016	51.669	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.017	-0.003	55.254	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	SER	0	-0.103	-0.020	56.526	0.000	0.000	0.000	0.000	0.000	0.000
122	A	145	TRP	0	-0.013	-0.030	56.248	0.000	0.000	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.739	-0.830	57.442	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.011	-0.008	57.764	0.000	0.000	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.009	0.003	58.855	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.037	-0.022	60.002	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	ASN	0	0.021	0.027	60.814	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	ALA	0	-0.009	0.023	62.466	0.001	0.001	0.000	0.000	0.000	0.000
129	A	152	ASN	0	0.040	0.002	65.800	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.007	-0.023	67.818	0.001	0.001	0.000	0.000	0.000	0.000
131	A	154	ASN	0	-0.064	-0.027	68.224	0.000	0.000	0.000	0.000	0.000	0.000
132	A	155	ASN	0	-0.002	-0.021	71.717	0.000	0.000	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.988	-0.990	70.040	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	157	GLU	-1	-0.732	-0.768	66.545	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.077	-0.046	70.348	0.001	0.001	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.819	0.920	64.154	0.008	0.008	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.034	0.028	71.177	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	ASN	0	0.026	0.009	74.469	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	162	TYR	0	-0.001	-0.020	77.198	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	163	LEU	0	0.085	0.050	73.527	0.000	0.000	0.000	0.000	0.000	0.000
141	A	164	ASN	0	0.038	0.019	76.246	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.875	-0.930	78.018	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.897	-0.937	72.648	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	167	TYR	0	0.027	0.002	68.710	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	TYR	0	0.010	0.004	71.867	0.000	0.000	0.000	0.000	0.000	0.000
146	A	169	THR	0	0.024	0.018	71.607	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	170	LYS	1	0.960	0.979	74.959	0.008	0.008	0.000	0.000	0.000	0.000
148	A	171	PHE	0	-0.083	-0.057	74.693	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	ILE	0	0.029	0.029	69.728	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.113	0.052	67.916	0.000	0.000	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.844	0.940	68.241	0.006	0.006	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.922	0.953	69.427	0.012	0.012	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.005	0.007	67.597	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	GLY	0	-0.006	0.017	64.634	0.001	0.001	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.021	-0.013	65.674	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	VAL	0	0.017	0.009	62.651	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.020	-0.027	62.052	0.000	0.000	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.021	-0.004	64.418	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.792	-0.879	66.280	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.049	-0.026	68.031	0.001	0.001	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.878	0.937	69.814	0.005	0.005	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.058	0.025	70.217	0.001	0.001	0.000	0.000	0.000	0.000
163	A	186	ALA	0	-0.026	-0.015	71.239	0.001	0.001	0.000	0.000	0.000	0.000
164	A	187	LYS	1	0.873	0.917	72.715	0.002	0.002	0.000	0.000	0.000	0.000
165	A	188	HIS	1	0.761	0.868	67.613	0.003	0.003	0.000	0.000	0.000	0.000
166	A	189	LYS	1	0.957	0.974	63.735	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.034	0.030	61.324	0.001	0.001	0.000	0.000	0.000	0.000
168	A	191	THR	0	-0.019	-0.012	60.188	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	192	SER	0	-0.024	-0.023	54.970	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	GLN	0	0.011	0.000	54.775	0.001	0.001	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.004	-0.013	49.498	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.904	-0.944	48.778	0.018	0.018	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.023	-0.026	43.392	0.000	0.000	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.795	-0.906	42.745	0.031	0.031	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.021	-0.022	39.818	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	ALA	0	-0.020	0.009	38.495	0.001	0.001	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.049	-0.031	37.727	0.002	0.002	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.909	0.966	33.622	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.845	0.915	39.169	-0.025	-0.025	0.000	0.000	0.000	0.000
180	A	203	MET	0	-0.001	0.016	42.524	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	204	THR	0	0.009	0.005	45.698	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	GLY	0	0.068	0.018	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	LYS	1	0.908	0.958	52.422	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	207	LEU	0	0.014	0.025	54.224	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.020	0.009	57.625	0.001	0.001	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.777	-0.875	61.309	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.868	0.935	64.689	0.001	0.001	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.941	-0.959	65.211	0.006	0.006	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.961	0.990	65.131	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.022	-0.016	59.214	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.035	-0.012	60.455	0.000	0.000	0.000	0.000	0.000	0.000
192	A	215	TYR	0	0.031	0.013	55.455	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	THR	0	0.023	0.015	53.662	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.029	-0.008	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	ASN	0	-0.021	-0.013	46.744	0.001	0.001	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.002	0.000	43.713	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.787	-0.859	38.774	0.019	0.019	0.000	0.000	0.000	0.000
198	A	221	ILE	0	-0.033	-0.011	37.382	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.840	0.902	30.631	0.021	0.021	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.015	0.020	33.798	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	224	ASN	0	-0.049	-0.042	34.598	0.004	0.004	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.795	0.876	37.810	0.020	0.020	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.006	0.010	39.299	0.004	0.004	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.012	0.006	39.813	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	228	GLY	0	0.009	-0.012	42.285	0.003	0.003	0.000	0.000	0.000	0.000
206	A	229	ALA	0	-0.028	-0.004	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.007	0.003	48.348	0.001	0.001	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.038	-0.024	51.970	0.000	0.000	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.028	0.002	54.386	0.000	0.000	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.071	-0.049	58.009	0.001	0.001	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.900	-0.945	60.228	0.004	0.004	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.878	0.936	56.793	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	236	ASN	0	-0.024	-0.001	62.380	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.942	0.958	63.776	0.004	0.004	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.054	0.044	66.807	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.964	0.965	70.562	0.002	0.002	0.000	0.000	0.000	0.000
217	A	240	GLY	0	-0.026	-0.023	73.040	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	GLU	-1	-0.937	-0.989	73.983	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	242	SER	0	-0.049	-0.014	73.244	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	TYR	0	-0.096	-0.099	66.488	0.000	0.000	0.000	0.000	0.000	0.000
221	A	244	ASN	0	0.002	-0.005	63.904	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	245	PHE	0	-0.041	-0.051	64.138	0.000	0.000	0.000	0.000	0.000	0.000
223	A	246	PHE	0	-0.054	-0.014	60.796	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.005	0.010	61.017	0.001	0.001	0.000	0.000	0.000	0.000
225	A	248	ALA	0	0.000	0.004	57.260	0.001	0.001	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.768	-0.890	53.216	0.003	0.003	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.064	-0.054	50.845	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	251	GLN	0	-0.019	-0.012	46.701	0.002	0.002	0.000	0.000	0.000	0.000
229	A	252	SER	0	0.028	-0.009	46.178	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	253	LEU	0	-0.030	-0.007	46.326	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	254	GLU	-1	-0.754	-0.881	41.474	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.008	-0.012	43.818	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.021	0.003	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	257	PHE	0	0.006	-0.003	40.880	0.001	0.001	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.066	-0.039	42.265	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.050	0.029	44.056	0.003	0.003	0.000	0.000	0.000	0.000
237	A	260	PRO	0	-0.024	-0.027	40.568	0.001	0.001	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.935	0.967	39.792	0.001	0.001	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.012	0.008	41.581	0.003	0.003	0.000	0.000	0.000	0.000
240	A	263	GLU	-1	-0.834	-0.904	43.420	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.759	-0.869	46.611	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.021	-0.003	46.271	0.000	0.000	0.000	0.000	0.000	0.000
243	A	266	ALA	0	-0.013	-0.016	47.113	0.000	0.000	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.035	0.007	47.115	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.859	0.960	46.810	0.019	0.019	0.000	0.000	0.000	0.000
246	A	269	PHE	0	0.009	0.006	48.986	0.001	0.001	0.000	0.000	0.000	0.000
247	A	270	VAL	0	-0.002	0.003	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	271	ALA	0	0.014	0.042	52.155	0.001	0.001	0.000	0.000	0.000	0.000
249	A	272	ASN	0	0.054	0.009	51.144	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	273	ASP	-1	-0.863	-0.900	53.473	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.915	0.955	52.553	0.015	0.015	0.000	0.000	0.000	0.000
252	A	275	SER	0	-0.021	-0.039	56.510	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.015	-0.015	57.435	0.000	0.000	0.000	0.000	0.000	0.000
254	A	277	PHE	0	0.009	0.017	51.937	0.000	0.000	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.023	0.011	54.559	0.000	0.000	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.014	-0.005	52.958	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	280	PHE	0	0.023	-0.004	48.822	0.001	0.001	0.000	0.000	0.000	0.000
258	A	281	SER	0	0.014	0.020	51.741	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.044	-0.013	51.610	0.001	0.001	0.000	0.000	0.000	0.000
260	A	283	LYS	1	1.009	1.010	50.940	0.002	0.002	0.000	0.000	0.000	0.000
261	A	284	HIS	0	0.018	0.049	46.592	0.002	0.002	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.025	-0.017	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	286	GLY	0	0.026	0.005	49.611	0.001	0.001	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.050	-0.038	50.638	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.059	-0.036	47.315	0.001	0.001	0.000	0.000	0.000	0.000
266	A	289	VAL	0	0.031	0.030	43.392	0.002	0.002	0.000	0.000	0.000	0.000
267	A	290	ASP	-1	-0.872	-0.918	40.649	0.025	0.025	0.000	0.000	0.000	0.000
268	A	291	THR	0	-0.098	-0.083	38.594	0.001	0.001	0.000	0.000	0.000	0.000
269	A	292	VAL	0	0.016	0.009	33.677	0.004	0.004	0.000	0.000	0.000	0.000
270	A	293	ARG	1	0.862	0.934	31.070	0.020	0.020	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.043	-0.031	31.710	0.005	0.005	0.000	0.000	0.000	0.000
272	A	295	ILE	0	-0.023	-0.006	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.774	-0.824	27.999	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	297	ALA	0	0.036	-0.003	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	298	SER	0	-0.012	0.027	31.050	0.005	0.005	0.000	0.000	0.000	0.000
276	A	299	LYS	1	0.991	0.986	31.295	0.072	0.072	0.000	0.000	0.000	0.000
277	A	300	ILE	0	0.014	0.010	29.410	0.008	0.008	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.830	-0.916	33.018	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	302	LEU	0	0.005	-0.007	29.974	0.002	0.002	0.000	0.000	0.000	0.000
280	A	303	THR	0	-0.070	-0.021	34.437	0.000	0.000	0.000	0.000	0.000	0.000
281	A	304	ASN	0	-0.060	-0.038	37.986	0.005	0.005	0.000	0.000	0.000	0.000
282	A	305	PHE	0	-0.044	-0.021	32.334	0.004	0.004	0.000	0.000	0.000	0.000
283	A	306	SER	0	-0.006	0.007	36.074	0.003	0.003	0.000	0.000	0.000	0.000
284	A	307	ILE	0	0.011	0.013	32.049	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	308	SER	0	-0.051	-0.025	35.832	0.005	0.005	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.800	-0.899	35.707	-0.050	-0.050	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.012	0.003	32.329	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	311	ASN	0	-0.007	-0.012	36.297	0.007	0.007	0.000	0.000	0.000	0.000
289	A	312	ASN	0	0.015	-0.004	31.904	0.001	0.001	0.000	0.000	0.000	0.000
290	A	313	PHE	0	0.007	-0.012	35.349	0.004	0.004	0.000	0.000	0.000	0.000
291	A	314	GLY	0	0.038	0.011	32.323	0.006	0.006	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.885	-0.926	29.343	-0.062	-0.062	0.000	0.000	0.000	0.000
293	A	316	ALA	0	0.007	0.005	26.513	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.003	-0.003	26.210	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	318	VAL	0	-0.058	-0.020	28.139	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	319	LEU	0	0.036	0.038	30.232	0.004	0.004	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.042	-0.026	32.561	0.000	0.000	0.000	0.000	0.000	0.000
298	A	321	ILE	0	0.011	0.001	33.925	0.000	0.000	0.000	0.000	0.000	0.000
299	A	322	ASP	-1	-0.901	-0.959	37.656	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.026	0.022	40.846	0.002	0.002	0.000	0.000	0.000	0.000
301	A	324	LYS	1	0.937	0.971	38.854	0.071	0.071	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.840	0.911	36.399	0.043	0.043	0.000	0.000	0.000	0.000
303	A	326	ILE	0	0.014	0.016	31.716	0.000	0.000	0.000	0.000	0.000	0.000
304	A	327	LYS	1	0.929	0.968	31.293	0.066	0.066	0.000	0.000	0.000	0.000
305	A	328	LEU	0	-0.018	-0.001	26.520	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.002	-0.012	25.553	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	330	GLY	0	0.020	-0.011	24.415	0.003	0.003	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.031	-0.008	22.170	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.027	0.022	20.035	-0.022	-0.022	0.000	0.000	0.000	0.000
310	A	333	PHE	0	0.033	0.009	13.941	0.014	0.014	0.000	0.000	0.000	0.000
311	A	334	THR	0	0.018	0.005	17.801	0.018	0.018	0.000	0.000	0.000	0.000
312	A	335	ASN	0	-0.027	-0.006	20.961	0.002	0.002	0.000	0.000	0.000	0.000
313	A	336	LYS	1	0.976	0.993	24.492	0.181	0.181	0.000	0.000	0.000	0.000
314	A	337	HIS	0	-0.062	-0.022	27.796	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	338	THR	0	0.047	0.017	30.985	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	ILE	0	-0.044	-0.027	34.113	0.005	0.005	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.838	-0.923	37.182	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	341	ILE	0	-0.099	-0.053	37.693	0.003	0.003	0.000	0.000	0.000	0.000
319	A	342	ASN	0	0.000	-0.007	42.186	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	343	GLY	0	-0.006	0.003	45.476	0.001	0.001	0.000	0.000	0.000	0.000
321	A	344	LYS	1	0.941	0.989	42.109	0.067	0.067	0.000	0.000	0.000	0.000
322	A	345	THR	0	0.041	0.014	38.913	0.002	0.002	0.000	0.000	0.000	0.000
323	A	346	MET	0	-0.038	-0.012	36.099	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	347	VAL	0	0.023	0.006	31.029	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	348	ALA	0	-0.010	-0.003	29.693	0.000	0.000	0.000	0.000	0.000	0.000
326	A	349	VAL	0	-0.010	-0.006	24.046	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	350	ALA	0	-0.012	0.001	24.568	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	351	CYS	0	0.004	0.001	16.699	0.000	0.000	0.000	0.000	0.000	0.000
329	A	353	SER	0	0.004	0.006	16.273	0.016	0.016	0.000	0.000	0.000	0.000
330	A	354	ASN	0	-0.016	-0.010	12.250	0.048	0.048	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.066	-0.036	15.678	0.024	0.024	0.000	0.000	0.000	0.000
332	A	356	GLU	-1	-0.895	-0.972	18.330	-0.106	-0.106	0.000	0.000	0.000	0.000
333	A	357	TYR	0	-0.051	-0.031	20.322	0.019	0.019	0.000	0.000	0.000	0.000
334	A	358	MET	0	-0.043	-0.009	20.675	0.013	0.013	0.000	0.000	0.000	0.000
335	A	359	LYS	1	0.879	0.963	21.892	0.145	0.145	0.000	0.000	0.000	0.000
336	A	360	PHE	0	-0.003	0.000	18.442	0.019	0.019	0.000	0.000	0.000	0.000
337	A	361	GLY	0	0.049	0.033	23.591	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	362	GLN	0	-0.071	-0.031	24.758	0.024	0.024	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.015	-0.021	28.020	0.002	0.002	0.000	0.000	0.000	0.000
340	A	364	TRP	0	-0.018	0.000	28.612	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.023	0.012	34.374	0.006	0.006	0.000	0.000	0.000	0.000
342	A	366	GLN	0	-0.032	-0.012	34.424	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	367	ALA	0	0.067	0.054	38.018	0.000	0.000	0.000	0.000	0.000	0.000
344	A	368	GLU	-1	-0.940	-0.962	38.751	-0.110	-0.110	0.000	0.000	0.000	0.000
345	A	369	GLY	0	-0.026	-0.011	41.217	0.004	0.004	0.000	0.000	0.000	0.000
346	A	370	GLY	0	0.047	0.008	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	371	LYS	1	0.894	0.941	37.676	0.096	0.096	0.000	0.000	0.000	0.000
348	A	372	PRO	0	-0.014	0.001	34.000	0.005	0.005	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.916	-0.969	36.312	-0.087	-0.087	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.034	-0.031	37.450	0.001	0.001	0.000	0.000	0.000	0.000
351	A	375	ASN	0	0.060	0.027	30.329	0.000	0.000	0.000	0.000	0.000	0.000
352	A	376	SER	0	-0.042	-0.027	32.585	0.008	0.008	0.000	0.000	0.000	0.000
353	A	377	LEU	0	0.025	0.021	26.654	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	378	PHE	0	-0.024	-0.017	26.916	0.015	0.015	0.000	0.000	0.000	0.000
355	A	379	LEU	0	0.026	0.017	23.628	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	380	GLN	0	-0.078	-0.078	26.517	0.019	0.019	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.046	0.019	25.818	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	382	GLU	-1	-0.821	-0.893	26.029	-0.041	-0.041	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.796	0.894	26.001	0.013	0.013	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.035	-0.045	23.396	0.000	0.000	0.000	0.000	0.000	0.000
361	A	385	ALA	0	0.017	0.015	25.953	0.000	0.000	0.000	0.000	0.000	0.000
362	A	386	THR	0	0.047	0.003	27.629	0.009	0.009	0.000	0.000	0.000	0.000
363	A	387	ASP	-1	-0.915	-0.958	28.804	0.078	0.078	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.875	0.939	24.849	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	389	MET	0	-0.055	0.013	23.436	0.006	0.006	0.000	0.000	0.000	0.000
366	A	390	PRO	0	0.000	0.010	20.019	0.006	0.006	0.000	0.000	0.000	0.000
367	A	391	LYS	1	0.956	0.962	22.845	-0.138	-0.138	0.000	0.000	0.000	0.000
368	A	392	GLY	0	0.011	0.003	22.742	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	393	GLY	0	-0.016	0.004	18.685	0.007	0.007	0.000	0.000	0.000	0.000
370	A	394	ASN	0	0.024	-0.003	15.712	-0.084	-0.084	0.000	0.000	0.000	0.000
371	A	395	TYR	0	-0.058	-0.028	13.117	0.116	0.116	0.000	0.000	0.000	0.000
372	A	396	LYS	1	0.890	0.950	9.056	-0.278	-0.278	0.000	0.000	0.000	0.000
373	A	397	TYR	0	-0.037	-0.067	11.564	0.044	0.044	0.000	0.000	0.000	0.000
374	A	398	ILE	0	-0.009	-0.012	7.814	-0.039	-0.039	0.000	0.000	0.000	0.000
375	A	399	GLY	0	-0.011	-0.004	11.205	0.017	0.017	0.000	0.000	0.000	0.000
376	A	400	THR	0	-0.006	-0.008	13.497	-0.062	-0.062	0.000	0.000	0.000	0.000
377	A	401	TRP	0	-0.052	-0.058	16.062	0.084	0.084	0.000	0.000	0.000	0.000
378	A	402	ASP	-1	-0.759	-0.866	19.833	-0.273	-0.273	0.000	0.000	0.000	0.000
379	A	403	ALA	0	-0.025	-0.027	23.141	0.021	0.021	0.000	0.000	0.000	0.000
380	A	404	GLN	0	-0.014	0.003	25.749	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	405	VAL	0	-0.017	-0.010	27.219	0.011	0.011	0.000	0.000	0.000	0.000
382	A	406	SER	0	0.010	-0.017	30.082	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	407	LYS	1	0.929	0.954	33.574	0.099	0.099	0.000	0.000	0.000	0.000
384	A	408	GLU	-1	-0.894	-0.930	36.052	-0.098	-0.098	0.000	0.000	0.000	0.000
385	A	409	ASN	0	-0.013	0.005	33.084	0.005	0.005	0.000	0.000	0.000	0.000
386	A	410	ASN	0	-0.004	-0.007	32.144	0.008	0.008	0.000	0.000	0.000	0.000
387	A	411	TRP	0	-0.019	0.002	22.357	0.003	0.003	0.000	0.000	0.000	0.000
388	A	412	VAL	0	0.008	-0.010	25.343	0.014	0.014	0.000	0.000	0.000	0.000
389	A	413	ALA	0	-0.007	0.011	21.235	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	414	THR	0	-0.041	-0.036	21.336	0.035	0.035	0.000	0.000	0.000	0.000
391	A	415	ALA	0	0.008	0.016	18.664	-0.036	-0.036	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.858	-0.941	14.796	-0.598	-0.598	0.000	0.000	0.000	0.000
393	A	417	ASP	-1	-0.885	-0.953	12.081	-0.668	-0.668	0.000	0.000	0.000	0.000
394	A	418	ASP	-1	-0.803	-0.891	10.743	-1.261	-1.261	0.000	0.000	0.000	0.000
395	A	419	ARG	1	0.844	0.899	6.280	1.315	1.315	0.000	0.000	0.000	0.000
396	A	420	LYS	1	0.881	0.950	3.641	3.027	3.168	0.003	-0.037	-0.107	0.000
397	A	421	ALA	0	-0.002	-0.008	8.739	0.107	0.107	0.000	0.000	0.000	0.000
398	A	422	GLY	0	0.043	0.043	12.426	0.139	0.139	0.000	0.000	0.000	0.000
399	A	423	TYR	0	-0.019	0.003	14.517	0.005	0.005	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.858	0.943	10.979	0.817	0.817	0.000	0.000	0.000	0.000
401	A	425	THR	0	-0.024	-0.005	13.758	0.077	0.077	0.000	0.000	0.000	0.000
402	A	426	GLU	-1	-0.931	-0.978	10.814	-0.694	-0.694	0.000	0.000	0.000	0.000
403	A	427	PHE	0	-0.011	-0.010	13.443	0.027	0.027	0.000	0.000	0.000	0.000
404	A	428	ASP	-1	-0.846	-0.888	13.929	0.255	0.255	0.000	0.000	0.000	0.000
405	A	429	VAL	0	-0.003	-0.012	15.874	-0.044	-0.044	0.000	0.000	0.000	0.000
406	A	430	ASP	-1	-0.789	-0.879	17.846	0.310	0.310	0.000	0.000	0.000	0.000
407	A	431	PHE	0	0.051	0.003	18.375	-0.032	-0.032	0.000	0.000	0.000	0.000
408	A	432	GLY	0	-0.049	-0.014	22.287	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	433	ASN	0	-0.096	-0.064	23.727	-0.037	-0.037	0.000	0.000	0.000	0.000
410	A	434	LYS	1	0.880	0.952	24.923	-0.150	-0.150	0.000	0.000	0.000	0.000
411	A	435	ASN	0	0.055	0.031	23.177	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	436	LEU	0	0.005	0.016	19.642	0.026	0.026	0.000	0.000	0.000	0.000
413	A	437	SER	0	0.031	0.007	19.308	-0.018	-0.018	0.000	0.000	0.000	0.000
414	A	438	GLY	0	0.016	-0.007	17.451	0.010	0.010	0.000	0.000	0.000	0.000
415	A	439	LYS	1	0.894	0.957	15.141	0.137	0.137	0.000	0.000	0.000	0.000
416	A	440	LEU	0	0.014	0.015	16.742	-0.031	-0.031	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.021	-0.015	14.482	0.026	0.026	0.000	0.000	0.000	0.000
418	A	442	ASP	-1	-0.756	-0.876	17.756	-0.323	-0.323	0.000	0.000	0.000	0.000
419	A	443	LYS	1	0.980	0.991	16.761	0.389	0.389	0.000	0.000	0.000	0.000
420	A	444	ASN	0	-0.085	-0.066	15.754	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	445	GLY	0	-0.011	0.019	16.736	0.027	0.027	0.000	0.000	0.000	0.000
422	A	446	VAL	0	0.008	0.003	15.709	-0.067	-0.067	0.000	0.000	0.000	0.000
423	A	447	ASN	0	-0.004	-0.015	16.215	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	448	PRO	0	-0.057	-0.011	17.429	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	449	VAL	0	0.019	0.007	19.208	0.030	0.030	0.000	0.000	0.000	0.000
426	A	450	PHE	0	-0.022	-0.011	21.642	0.032	0.032	0.000	0.000	0.000	0.000
427	A	451	THR	0	-0.053	-0.028	20.597	-0.013	-0.013	0.000	0.000	0.000	0.000
428	A	452	VAL	0	0.016	-0.005	21.537	0.005	0.005	0.000	0.000	0.000	0.000
429	A	453	ASP	-1	-0.930	-0.969	22.250	0.036	0.036	0.000	0.000	0.000	0.000
430	A	454	PRO	0	-0.021	0.020	23.252	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	455	LYS	1	0.871	0.946	25.536	-0.071	-0.071	0.000	0.000	0.000	0.000
432	A	456	ILE	0	-0.030	-0.013	22.052	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	457	ASP	-1	-0.926	-0.967	26.622	0.055	0.055	0.000	0.000	0.000	0.000
434	A	458	GLY	0	0.022	0.003	29.600	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	459	ASN	0	-0.018	-0.018	26.643	0.005	0.005	0.000	0.000	0.000	0.000
436	A	460	GLY	0	0.035	-0.007	26.443	-0.013	-0.013	0.000	0.000	0.000	0.000
437	A	461	PHE	0	-0.042	-0.008	22.570	0.015	0.015	0.000	0.000	0.000	0.000
438	A	462	THR	0	0.001	-0.005	26.706	-0.014	-0.014	0.000	0.000	0.000	0.000
439	A	463	GLY	0	0.034	-0.011	27.865	0.012	0.012	0.000	0.000	0.000	0.000
440	A	464	LYS	1	0.871	0.972	27.687	0.019	0.019	0.000	0.000	0.000	0.000
441	A	465	ALA	0	0.037	0.012	25.958	0.000	0.000	0.000	0.000	0.000	0.000
442	A	466	LYS	1	0.897	0.960	26.081	0.063	0.063	0.000	0.000	0.000	0.000
443	A	467	THR	0	0.040	0.029	25.741	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	468	SER	0	-0.031	-0.030	24.865	0.018	0.018	0.000	0.000	0.000	0.000
445	A	469	ASP	-1	-0.932	-0.967	26.699	-0.061	-0.061	0.000	0.000	0.000	0.000
446	A	470	ALA	0	0.024	0.004	28.627	0.002	0.002	0.000	0.000	0.000	0.000
447	A	471	GLY	0	0.011	0.013	28.520	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	472	PHE	0	-0.035	-0.028	25.612	-0.012	-0.012	0.000	0.000	0.000	0.000
449	A	473	ALA	0	0.055	0.033	27.515	0.012	0.012	0.000	0.000	0.000	0.000
450	A	474	LEU	0	-0.023	-0.019	27.784	-0.013	-0.013	0.000	0.000	0.000	0.000
451	A	475	ASP	-1	-0.865	-0.942	29.052	-0.181	-0.181	0.000	0.000	0.000	0.000
452	A	476	SER	0	-0.035	-0.012	25.212	0.011	0.011	0.000	0.000	0.000	0.000
453	A	477	GLY	0	0.013	0.016	27.395	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	478	SER	0	-0.051	-0.022	29.937	0.012	0.012	0.000	0.000	0.000	0.000
455	A	479	SER	0	-0.019	-0.012	32.290	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	480	ARG	1	0.888	0.939	34.134	0.114	0.114	0.000	0.000	0.000	0.000
457	A	481	TYR	0	0.021	0.014	35.271	0.008	0.008	0.000	0.000	0.000	0.000
458	A	482	GLU	-1	-0.921	-0.953	34.860	-0.085	-0.085	0.000	0.000	0.000	0.000
459	A	483	ASN	0	-0.057	-0.029	29.724	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	484	VAL	0	-0.002	0.004	29.663	0.011	0.011	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.947	0.968	30.502	0.079	0.079	0.000	0.000	0.000	0.000
462	A	486	PHE	0	0.003	0.007	29.708	0.004	0.004	0.000	0.000	0.000	0.000
463	A	487	ASN	0	0.008	-0.016	30.518	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	488	ASP	-1	-0.855	-0.939	31.492	-0.026	-0.026	0.000	0.000	0.000	0.000
465	A	489	VAL	0	-0.025	0.006	29.885	0.003	0.003	0.000	0.000	0.000	0.000
466	A	490	ALA	0	-0.013	-0.001	29.992	0.002	0.002	0.000	0.000	0.000	0.000
467	A	491	VAL	0	0.021	0.007	24.781	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	492	SER	0	-0.058	-0.032	27.920	0.015	0.015	0.000	0.000	0.000	0.000
469	A	493	GLY	0	0.062	0.016	25.110	-0.016	-0.016	0.000	0.000	0.000	0.000
470	A	494	GLY	0	-0.029	0.000	24.494	0.015	0.015	0.000	0.000	0.000	0.000
471	A	495	PHE	0	0.006	0.002	19.455	-0.009	-0.009	0.000	0.000	0.000	0.000
472	A	496	TYR	0	-0.006	-0.040	21.770	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	497	GLY	0	0.058	0.029	21.260	0.003	0.003	0.000	0.000	0.000	0.000
474	A	498	PRO	0	-0.028	-0.009	21.262	0.015	0.015	0.000	0.000	0.000	0.000
475	A	499	THR	0	0.011	-0.003	17.825	0.004	0.004	0.000	0.000	0.000	0.000
476	A	500	ALA	0	0.016	0.026	19.534	0.025	0.025	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.004	0.029	15.277	0.014	0.014	0.000	0.000	0.000	0.000
478	A	502	GLU	-1	-0.752	-0.862	15.787	-0.134	-0.134	0.000	0.000	0.000	0.000
479	A	503	LEU	0	-0.013	0.007	17.329	0.030	0.030	0.000	0.000	0.000	0.000
480	A	504	GLY	0	0.056	0.004	19.125	-0.039	-0.039	0.000	0.000	0.000	0.000
481	A	505	GLY	0	0.006	0.006	21.567	0.027	0.027	0.000	0.000	0.000	0.000
482	A	506	GLN	0	-0.057	-0.028	24.366	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	507	PHE	0	0.005	-0.007	23.584	0.014	0.014	0.000	0.000	0.000	0.000
484	A	508	HIS	0	-0.010	-0.005	28.755	-0.014	-0.014	0.000	0.000	0.000	0.000
485	A	509	HIS	0	0.015	0.003	31.634	0.010	0.010	0.000	0.000	0.000	0.000
486	A	510	LYS	1	0.992	0.997	34.282	0.063	0.063	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.051	-0.020	37.245	0.008	0.008	0.000	0.000	0.000	0.000
488	A	512	GLU	-1	-0.891	-0.942	39.249	-0.065	-0.065	0.000	0.000	0.000	0.000
489	A	513	ASN	0	-0.021	-0.012	37.336	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	514	GLY	0	0.026	0.012	34.885	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	515	SER	0	-0.075	-0.038	34.531	0.009	0.009	0.000	0.000	0.000	0.000
492	A	516	VAL	0	-0.021	-0.011	27.912	-0.010	-0.010	0.000	0.000	0.000	0.000
493	A	517	GLY	0	0.023	0.014	29.826	0.014	0.014	0.000	0.000	0.000	0.000
494	A	518	ALA	0	-0.003	0.001	24.649	-0.016	-0.016	0.000	0.000	0.000	0.000
495	A	519	VAL	0	-0.016	-0.005	24.026	0.020	0.020	0.000	0.000	0.000	0.000
496	A	520	PHE	0	0.025	-0.005	19.394	-0.026	-0.026	0.000	0.000	0.000	0.000
497	A	521	GLY	0	0.048	0.015	18.721	0.036	0.036	0.000	0.000	0.000	0.000
498	A	522	ALA	0	-0.047	-0.019	14.114	-0.056	-0.056	0.000	0.000	0.000	0.000
499	A	523	LYS	1	0.968	1.005	12.022	0.213	0.213	0.000	0.000	0.000	0.000
500	A	524	GLN	0	-0.033	-0.014	11.929	0.019	0.019	0.000	0.000	0.000	0.000
501	A	525	GLN	0	-0.009	-0.008	6.813	-0.300	-0.300	0.000	0.000	0.000	0.000
502	A	526	VAL	0	-0.021	-0.007	5.859	0.166	0.166	0.000	0.000	0.000	0.000
503	A	527	LYS	1	1.014	1.001	4.581	-2.298	-2.167	-0.001	-0.008	-0.121	0.000
504	A	528	LYS	1	0.977	0.991	1.739	-8.476	-10.670	10.402	-4.182	-4.026	-0.006

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLH)