FMO DATABASE

FMODB ID: 1743Z

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	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	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9317701.337172
FMO2-HF: Nuclear repulsion	9124852.381086
FMO2-HF: Total energy	-192848.956087
FMO2-MP2: Total energy	-193418.176637

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.
5.03	-13.345	14.275	11.798	-7.697	-0.036

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 : 0.007 / q_NPA : 0.007

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	-0.069	-0.058	2.484	19.923	3.379	2.129	17.278	-2.862	-0.009
4	A	27	LYS	1	0.850	0.920	3.185	-2.475	-1.289	0.124	-0.493	-0.816	-0.004
5	A	28	ASP	-1	-0.729	-0.831	5.480	-0.399	-0.399	0.000	0.000	0.000	0.000
6	A	29	VAL	0	-0.043	-0.018	9.270	0.049	0.049	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.889	-0.927	9.998	-0.299	-0.299	0.000	0.000	0.000	0.000
8	A	31	THR	0	-0.015	-0.019	13.052	0.035	0.035	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.022	-0.005	16.710	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	33	LYS	1	0.944	0.974	19.893	0.094	0.094	0.000	0.000	0.000	0.000
11	A	34	LYS	1	0.817	0.897	21.276	0.123	0.123	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-1.002	-0.996	24.570	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	36	LYS	1	0.933	0.955	25.166	0.113	0.113	0.000	0.000	0.000	0.000
14	A	37	GLU	-1	-0.774	-0.869	29.219	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	38	GLN	0	-0.059	-0.035	32.839	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	39	LEU	0	-0.007	0.012	35.986	0.003	0.003	0.000	0.000	0.000	0.000
17	A	40	GLY	0	0.055	0.016	38.828	0.000	0.000	0.000	0.000	0.000	0.000
18	A	41	GLU	-1	-0.907	-0.960	42.379	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	42	LEU	0	-0.030	-0.013	44.353	0.000	0.000	0.000	0.000	0.000	0.000
20	A	43	MET	0	-0.069	-0.031	41.928	0.001	0.001	0.000	0.000	0.000	0.000
21	A	44	GLU	-1	-0.791	-0.888	37.680	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	45	PRO	0	0.002	0.046	37.731	0.002	0.002	0.000	0.000	0.000	0.000
23	A	46	ALA	0	-0.011	-0.012	40.990	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	47	LEU	0	-0.007	-0.005	42.261	0.001	0.001	0.000	0.000	0.000	0.000
25	A	48	GLY	0	0.039	0.021	44.679	0.002	0.002	0.000	0.000	0.000	0.000
26	A	49	TYR	0	-0.066	-0.036	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	50	VAL	0	0.002	-0.009	49.945	0.001	0.001	0.000	0.000	0.000	0.000
28	A	51	VAL	0	-0.009	0.016	53.508	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	52	LYS	1	0.936	0.958	55.939	0.029	0.029	0.000	0.000	0.000	0.000
30	A	53	VAL	0	-0.017	-0.008	59.390	0.000	0.000	0.000	0.000	0.000	0.000
31	A	54	PRO	0	-0.037	-0.010	60.751	0.000	0.000	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.009	-0.012	63.262	0.001	0.001	0.000	0.000	0.000	0.000
33	A	56	SER	0	-0.011	0.008	66.365	0.000	0.000	0.000	0.000	0.000	0.000
34	A	57	SER	0	0.000	-0.024	68.377	0.000	0.000	0.000	0.000	0.000	0.000
35	A	58	PHE	0	-0.009	-0.025	71.629	0.000	0.000	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.894	-0.944	70.015	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	60	ASN	0	-0.027	-0.002	66.896	0.000	0.000	0.000	0.000	0.000	0.000
38	A	61	LYS	1	0.968	0.990	68.797	0.016	0.016	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.856	0.912	62.013	0.022	0.022	0.000	0.000	0.000	0.000
40	A	63	VAL	0	0.018	0.017	62.475	0.000	0.000	0.000	0.000	0.000	0.000
41	A	64	ASP	-1	-0.817	-0.885	59.217	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	65	ILE	0	-0.006	-0.005	55.394	0.000	0.000	0.000	0.000	0.000	0.000
43	A	66	SER	0	-0.055	-0.052	55.078	0.000	0.000	0.000	0.000	0.000	0.000
44	A	67	ASP	-1	-0.843	-0.895	53.213	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	68	ILE	0	-0.024	-0.004	50.201	0.000	0.000	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.830	-0.878	50.116	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.030	-0.024	44.248	0.000	0.000	0.000	0.000	0.000	0.000
48	A	71	ILE	0	-0.019	-0.003	47.685	0.001	0.001	0.000	0.000	0.000	0.000
49	A	72	THR	0	0.002	-0.017	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	73	ASN	0	0.006	0.005	45.664	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.065	0.014	46.980	0.001	0.001	0.000	0.000	0.000	0.000
52	A	75	ASN	0	-0.008	-0.006	47.908	0.001	0.001	0.000	0.000	0.000	0.000
53	A	76	LEU	0	0.000	0.007	50.536	0.001	0.001	0.000	0.000	0.000	0.000
54	A	77	ASP	-1	-0.859	-0.913	53.429	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.848	-0.878	53.672	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	79	VAL	0	-0.040	-0.035	54.886	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	80	PRO	0	0.021	-0.001	53.858	0.000	0.000	0.000	0.000	0.000	0.000
58	A	81	TYR	0	-0.048	-0.046	55.168	0.001	0.001	0.000	0.000	0.000	0.000
59	A	82	LYS	1	0.993	1.012	59.148	0.028	0.028	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.012	0.011	60.784	0.001	0.001	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.024	-0.009	61.249	0.000	0.000	0.000	0.000	0.000	0.000
62	A	85	SER	0	-0.004	-0.028	63.794	0.001	0.001	0.000	0.000	0.000	0.000
63	A	86	SER	0	-0.081	-0.048	65.715	0.001	0.001	0.000	0.000	0.000	0.000
64	A	87	LYS	1	0.939	0.967	66.371	0.026	0.026	0.000	0.000	0.000	0.000
65	A	88	TYR	0	-0.133	-0.072	64.058	0.000	0.000	0.000	0.000	0.000	0.000
66	A	89	ASN	0	-0.036	-0.029	70.454	0.000	0.000	0.000	0.000	0.000	0.000
67	A	90	TYR	0	0.014	0.019	71.865	0.000	0.000	0.000	0.000	0.000	0.000
68	A	91	PRO	0	-0.055	-0.023	67.956	0.000	0.000	0.000	0.000	0.000	0.000
69	A	92	ASP	-1	-0.869	-0.932	67.571	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	93	ILE	0	-0.058	-0.034	61.794	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.833	0.932	59.299	0.027	0.027	0.000	0.000	0.000	0.000
72	A	95	THR	0	0.028	-0.007	62.017	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	96	LYS	1	0.852	0.908	55.836	0.032	0.032	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.845	-0.901	58.100	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	98	SER	0	-0.025	-0.032	57.947	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	99	SER	0	-0.067	-0.037	57.300	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	100	LEU	0	-0.048	-0.019	53.520	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	101	GLN	0	-0.002	-0.013	50.479	0.001	0.001	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.057	-0.046	46.665	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.027	-0.007	48.332	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.886	0.936	50.767	0.032	0.032	0.000	0.000	0.000	0.000
82	A	105	SER	0	0.001	-0.012	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	106	GLY	0	-0.012	-0.010	55.426	0.001	0.001	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.043	-0.009	58.668	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	108	VAL	0	-0.017	-0.007	60.170	0.000	0.000	0.000	0.000	0.000	0.000
86	A	109	ILE	0	-0.007	-0.006	62.584	0.000	0.000	0.000	0.000	0.000	0.000
87	A	110	ASP	-1	-0.733	-0.857	65.748	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.002	-0.010	69.315	0.000	0.000	0.000	0.000	0.000	0.000
89	A	112	GLU	-1	-0.955	-0.975	71.486	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	113	HIS	0	-0.095	-0.046	69.894	0.000	0.000	0.000	0.000	0.000	0.000
91	A	114	SER	0	0.016	-0.003	72.837	0.001	0.001	0.000	0.000	0.000	0.000
92	A	115	GLY	0	0.013	0.010	74.068	0.000	0.000	0.000	0.000	0.000	0.000
93	A	116	SER	0	0.005	-0.009	71.411	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	ASN	0	0.029	0.032	69.813	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.727	-0.810	63.223	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	119	LYS	1	0.835	0.907	66.086	0.022	0.022	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.049	0.020	63.521	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	TYR	0	-0.070	-0.061	57.908	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.012	0.009	57.054	0.001	0.001	0.000	0.000	0.000	0.000
100	A	123	TYR	0	-0.017	-0.007	53.918	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.035	0.007	46.579	0.001	0.001	0.000	0.000	0.000	0.000
102	A	125	LYS	1	0.798	0.895	49.124	0.038	0.038	0.000	0.000	0.000	0.000
103	A	126	GLY	0	0.057	0.032	47.363	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.088	-0.046	45.018	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	128	SER	0	0.055	0.009	41.962	0.001	0.001	0.000	0.000	0.000	0.000
106	A	129	PRO	0	-0.038	-0.011	39.159	0.002	0.002	0.000	0.000	0.000	0.000
107	A	130	ALA	0	-0.014	0.017	39.312	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	131	LYS	1	0.817	0.894	34.042	0.075	0.075	0.000	0.000	0.000	0.000
109	A	132	GLU	-1	-0.806	-0.886	35.028	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	133	LEU	0	-0.011	-0.002	37.262	0.002	0.002	0.000	0.000	0.000	0.000
111	A	134	PRO	0	0.031	0.018	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	135	VAL	0	-0.049	-0.021	37.161	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	136	ASN	0	-0.036	-0.038	39.462	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLN	0	0.036	0.043	42.096	0.001	0.001	0.000	0.000	0.000	0.000
115	A	138	LEU	0	-0.014	0.002	45.519	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	139	LEU	0	-0.012	-0.006	45.726	0.001	0.001	0.000	0.000	0.000	0.000
117	A	140	THR	0	0.028	0.012	49.122	0.000	0.000	0.000	0.000	0.000	0.000
118	A	141	TYR	0	-0.040	-0.033	45.781	0.000	0.000	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.002	-0.020	52.224	0.001	0.001	0.000	0.000	0.000	0.000
120	A	143	GLY	0	0.028	0.005	55.700	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	144	SER	0	-0.071	-0.005	57.001	0.001	0.001	0.000	0.000	0.000	0.000
122	A	145	TRP	0	-0.027	-0.017	56.826	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.739	-0.827	58.098	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	147	PHE	0	0.002	-0.014	58.463	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	148	THR	0	0.019	0.012	59.340	0.001	0.001	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.047	-0.025	60.739	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	ASN	0	0.020	0.007	61.640	0.000	0.000	0.000	0.000	0.000	0.000
128	A	151	ALA	0	-0.013	0.020	63.222	0.001	0.001	0.000	0.000	0.000	0.000
129	A	152	ASN	0	0.038	0.000	66.556	0.000	0.000	0.000	0.000	0.000	0.000
130	A	153	LEU	0	-0.015	-0.018	68.691	0.001	0.001	0.000	0.000	0.000	0.000
131	A	154	ASN	0	-0.069	-0.029	69.314	0.001	0.001	0.000	0.000	0.000	0.000
132	A	155	ASN	0	0.011	-0.012	72.714	0.000	0.000	0.000	0.000	0.000	0.000
133	A	156	GLU	-1	-0.886	-0.942	71.826	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	157	GLU	-1	-0.788	-0.838	67.829	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.019	-0.010	71.576	0.000	0.000	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.814	0.913	65.211	0.020	0.020	0.000	0.000	0.000	0.000
137	A	160	PRO	0	0.034	0.024	72.534	0.000	0.000	0.000	0.000	0.000	0.000
138	A	161	ASN	0	0.020	0.011	75.409	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	162	TYR	0	-0.002	-0.020	78.123	0.000	0.000	0.000	0.000	0.000	0.000
140	A	163	LEU	0	0.101	0.055	74.564	0.000	0.000	0.000	0.000	0.000	0.000
141	A	164	ASN	0	0.035	0.017	77.079	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.865	-0.918	78.821	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.857	-0.891	73.585	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	167	TYR	0	0.040	0.011	69.106	0.000	0.000	0.000	0.000	0.000	0.000
145	A	168	TYR	0	0.008	0.003	72.186	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	THR	0	0.031	0.021	72.148	0.000	0.000	0.000	0.000	0.000	0.000
147	A	170	LYS	1	0.956	0.975	75.448	0.015	0.015	0.000	0.000	0.000	0.000
148	A	171	PHE	0	-0.080	-0.052	75.285	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	ILE	0	0.030	0.029	70.624	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.117	0.052	68.638	0.000	0.000	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.838	0.933	69.041	0.016	0.016	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.898	0.936	70.100	0.019	0.019	0.000	0.000	0.000	0.000
153	A	176	VAL	0	-0.002	0.004	68.036	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	GLY	0	-0.007	0.019	65.181	0.000	0.000	0.000	0.000	0.000	0.000
155	A	178	LEU	0	-0.020	-0.014	66.240	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	VAL	0	0.011	0.005	62.980	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	180	SER	0	-0.026	-0.039	62.583	0.001	0.001	0.000	0.000	0.000	0.000
158	A	181	GLY	0	0.022	-0.002	65.014	0.001	0.001	0.000	0.000	0.000	0.000
159	A	182	ASP	-1	-0.814	-0.896	66.663	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	183	ALA	0	-0.045	-0.026	68.764	0.001	0.001	0.000	0.000	0.000	0.000
161	A	184	LYS	1	0.869	0.927	70.461	0.016	0.016	0.000	0.000	0.000	0.000
162	A	185	PRO	0	0.054	0.022	70.534	0.000	0.000	0.000	0.000	0.000	0.000
163	A	186	ALA	0	-0.009	-0.004	71.794	0.000	0.000	0.000	0.000	0.000	0.000
164	A	187	LYS	1	0.844	0.901	73.516	0.015	0.015	0.000	0.000	0.000	0.000
165	A	188	HIS	1	0.756	0.858	68.428	0.018	0.018	0.000	0.000	0.000	0.000
166	A	189	LYS	1	0.958	0.973	64.572	0.021	0.021	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.025	0.029	62.084	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	THR	0	0.001	-0.010	60.813	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	192	SER	0	-0.060	-0.045	55.758	0.000	0.000	0.000	0.000	0.000	0.000
170	A	193	GLN	0	0.003	0.001	55.574	0.000	0.000	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.003	-0.015	50.443	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.931	-0.957	49.884	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	196	VAL	0	-0.012	-0.019	44.260	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.743	-0.849	43.776	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.033	-0.013	40.479	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	199	ALA	0	-0.030	-0.007	39.501	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.083	-0.071	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	201	LYS	1	0.882	0.951	35.015	0.047	0.047	0.000	0.000	0.000	0.000
179	A	202	LYS	1	0.838	0.910	40.323	0.033	0.033	0.000	0.000	0.000	0.000
180	A	203	MET	0	-0.005	0.014	43.797	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	THR	0	0.000	0.004	46.848	0.001	0.001	0.000	0.000	0.000	0.000
182	A	205	GLY	0	0.074	0.022	50.441	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	LYS	1	0.909	0.961	53.546	0.021	0.021	0.000	0.000	0.000	0.000
184	A	207	LEU	0	0.021	0.027	55.128	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.025	0.002	58.635	0.001	0.001	0.000	0.000	0.000	0.000
186	A	209	ASP	-1	-0.750	-0.867	62.313	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.819	0.903	65.634	0.018	0.018	0.000	0.000	0.000	0.000
188	A	211	GLU	-1	-0.938	-0.955	66.153	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.887	0.949	66.242	0.017	0.017	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.029	-0.018	60.475	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	214	ILE	0	-0.038	-0.017	61.635	0.001	0.001	0.000	0.000	0.000	0.000
192	A	215	TYR	0	0.020	0.013	56.692	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	THR	0	0.020	0.014	54.937	0.000	0.000	0.000	0.000	0.000	0.000
194	A	217	VAL	0	-0.022	-0.009	51.161	0.000	0.000	0.000	0.000	0.000	0.000
195	A	218	ASN	0	-0.035	-0.015	48.314	0.001	0.001	0.000	0.000	0.000	0.000
196	A	219	ALA	0	-0.007	-0.005	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	ASP	-1	-0.767	-0.851	40.094	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	221	ILE	0	-0.037	-0.016	38.579	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	222	ARG	1	0.837	0.898	31.724	0.067	0.067	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.020	0.024	34.351	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	224	ASN	0	-0.038	-0.036	35.196	0.004	0.004	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.825	0.892	38.446	0.054	0.054	0.000	0.000	0.000	0.000
203	A	226	PHE	0	0.011	0.012	40.122	0.000	0.000	0.000	0.000	0.000	0.000
204	A	227	THR	0	0.008	0.001	41.212	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	228	GLY	0	0.003	-0.013	43.446	0.001	0.001	0.000	0.000	0.000	0.000
206	A	229	ALA	0	-0.027	-0.006	46.125	0.000	0.000	0.000	0.000	0.000	0.000
207	A	230	ALA	0	-0.003	0.005	49.779	0.000	0.000	0.000	0.000	0.000	0.000
208	A	231	THR	0	-0.026	-0.018	53.329	0.000	0.000	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.005	-0.007	55.848	0.000	0.000	0.000	0.000	0.000	0.000
210	A	233	SER	0	-0.038	-0.032	59.459	0.001	0.001	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.846	-0.920	61.719	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	235	LYS	1	0.836	0.901	58.409	0.020	0.020	0.000	0.000	0.000	0.000
213	A	236	ASN	0	-0.045	-0.013	63.784	0.000	0.000	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.927	0.957	65.547	0.018	0.018	0.000	0.000	0.000	0.000
215	A	238	GLY	0	0.044	0.034	68.161	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.849	0.915	71.923	0.014	0.014	0.000	0.000	0.000	0.000
217	A	240	GLY	0	0.004	0.000	74.375	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	GLU	-1	-0.948	-0.992	75.264	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	242	SER	0	-0.010	-0.002	73.967	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	TYR	0	-0.098	-0.059	67.595	0.000	0.000	0.000	0.000	0.000	0.000
221	A	244	ASN	0	-0.003	-0.011	65.450	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	245	PHE	0	-0.015	-0.044	65.251	0.000	0.000	0.000	0.000	0.000	0.000
223	A	246	PHE	0	-0.028	-0.005	61.959	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	247	SER	0	0.008	0.012	62.405	0.000	0.000	0.000	0.000	0.000	0.000
225	A	248	ALA	0	-0.027	-0.001	58.663	0.000	0.000	0.000	0.000	0.000	0.000
226	A	249	ASP	-1	-0.739	-0.857	54.700	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	250	SER	0	-0.047	-0.046	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	251	GLN	0	0.010	0.003	48.088	0.001	0.001	0.000	0.000	0.000	0.000
229	A	252	SER	0	0.028	-0.007	47.528	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	253	LEU	0	-0.031	-0.006	47.337	0.000	0.000	0.000	0.000	0.000	0.000
231	A	254	GLU	-1	-0.748	-0.887	43.248	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.009	-0.008	44.645	0.002	0.002	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.014	0.010	42.898	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	257	PHE	0	0.002	-0.006	41.487	0.002	0.002	0.000	0.000	0.000	0.000
235	A	258	TYR	0	-0.062	-0.043	42.425	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	259	GLY	0	0.052	0.030	44.216	0.002	0.002	0.000	0.000	0.000	0.000
237	A	260	PRO	0	-0.031	-0.030	40.621	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	261	LYS	1	0.862	0.918	39.784	0.047	0.047	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.013	0.005	41.794	0.002	0.002	0.000	0.000	0.000	0.000
240	A	263	GLU	-1	-0.773	-0.871	43.546	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.735	-0.845	46.715	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	265	MET	0	-0.026	-0.001	46.504	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	266	ALA	0	-0.011	-0.017	47.532	0.002	0.002	0.000	0.000	0.000	0.000
244	A	267	GLY	0	0.028	0.003	47.622	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.837	0.947	46.468	0.043	0.043	0.000	0.000	0.000	0.000
246	A	269	PHE	0	-0.009	-0.006	49.892	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	270	VAL	0	0.020	0.013	51.359	0.001	0.001	0.000	0.000	0.000	0.000
248	A	271	ALA	0	0.001	0.034	53.344	0.000	0.000	0.000	0.000	0.000	0.000
249	A	272	ASN	0	0.024	-0.006	52.432	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	273	ASP	-1	-0.858	-0.899	54.743	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	274	LYS	1	0.909	0.951	52.386	0.031	0.031	0.000	0.000	0.000	0.000
252	A	275	SER	0	-0.011	-0.034	57.538	0.000	0.000	0.000	0.000	0.000	0.000
253	A	276	LEU	0	-0.013	-0.011	58.240	0.001	0.001	0.000	0.000	0.000	0.000
254	A	277	PHE	0	0.007	0.015	52.436	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.022	0.010	55.403	0.001	0.001	0.000	0.000	0.000	0.000
256	A	279	VAL	0	-0.017	-0.007	53.359	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	PHE	0	0.025	0.001	49.582	0.002	0.002	0.000	0.000	0.000	0.000
258	A	281	SER	0	0.015	0.022	52.162	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	282	ALA	0	-0.044	-0.016	51.973	0.002	0.002	0.000	0.000	0.000	0.000
260	A	283	LYS	1	0.908	0.950	51.181	0.032	0.032	0.000	0.000	0.000	0.000
261	A	284	HIS	0	0.020	0.036	46.572	0.003	0.003	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.015	-0.011	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	286	GLY	0	0.023	0.014	49.848	0.001	0.001	0.000	0.000	0.000	0.000
264	A	287	SER	0	-0.047	-0.034	50.790	0.000	0.000	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.052	-0.035	47.443	0.001	0.001	0.000	0.000	0.000	0.000
266	A	289	VAL	0	0.019	0.025	43.731	0.001	0.001	0.000	0.000	0.000	0.000
267	A	290	ASP	-1	-0.868	-0.911	40.806	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	291	THR	0	-0.050	-0.052	38.776	0.001	0.001	0.000	0.000	0.000	0.000
269	A	292	VAL	0	0.003	-0.002	33.916	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	293	ARG	1	0.826	0.917	31.370	0.080	0.080	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.029	-0.027	31.949	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	295	ILE	0	-0.018	-0.007	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	296	ASP	-1	-0.763	-0.827	28.514	-0.100	-0.100	0.000	0.000	0.000	0.000
274	A	297	ALA	0	0.044	-0.005	30.109	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	298	SER	0	-0.009	0.022	30.968	0.006	0.006	0.000	0.000	0.000	0.000
276	A	299	LYS	1	0.986	0.988	31.140	0.078	0.078	0.000	0.000	0.000	0.000
277	A	300	ILE	0	0.006	0.008	29.332	0.006	0.006	0.000	0.000	0.000	0.000
278	A	301	ASP	-1	-0.821	-0.908	32.836	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	302	LEU	0	0.004	-0.010	29.670	0.001	0.001	0.000	0.000	0.000	0.000
280	A	303	THR	0	-0.067	-0.024	34.243	0.002	0.002	0.000	0.000	0.000	0.000
281	A	304	ASN	0	-0.072	-0.039	37.789	0.005	0.005	0.000	0.000	0.000	0.000
282	A	305	PHE	0	0.011	0.005	31.905	0.003	0.003	0.000	0.000	0.000	0.000
283	A	306	SER	0	0.013	0.019	35.879	0.003	0.003	0.000	0.000	0.000	0.000
284	A	307	ILE	0	-0.024	-0.009	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	308	SER	0	-0.007	-0.007	35.738	0.005	0.005	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.841	-0.915	35.613	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.016	-0.003	32.277	0.002	0.002	0.000	0.000	0.000	0.000
288	A	311	ASN	0	0.003	-0.007	36.160	0.002	0.002	0.000	0.000	0.000	0.000
289	A	312	ASN	0	0.015	-0.011	31.799	0.000	0.000	0.000	0.000	0.000	0.000
290	A	313	PHE	0	0.018	-0.002	35.276	0.003	0.003	0.000	0.000	0.000	0.000
291	A	314	GLY	0	0.034	0.006	32.590	0.004	0.004	0.000	0.000	0.000	0.000
292	A	315	ASP	-1	-0.849	-0.915	29.278	-0.103	-0.103	0.000	0.000	0.000	0.000
293	A	316	ALA	0	0.005	0.009	26.447	0.001	0.001	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.025	-0.016	26.164	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	318	VAL	0	-0.052	-0.011	28.050	0.004	0.004	0.000	0.000	0.000	0.000
296	A	319	LEU	0	0.025	0.031	29.911	0.000	0.000	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.031	-0.021	32.444	0.003	0.003	0.000	0.000	0.000	0.000
298	A	321	ILE	0	0.003	-0.001	33.709	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	322	ASP	-1	-0.851	-0.917	37.521	-0.057	-0.057	0.000	0.000	0.000	0.000
300	A	323	GLY	0	0.013	0.009	40.704	0.003	0.003	0.000	0.000	0.000	0.000
301	A	324	LYS	1	0.927	0.964	38.894	0.067	0.067	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.809	0.895	36.302	0.059	0.059	0.000	0.000	0.000	0.000
303	A	326	ILE	0	0.007	0.011	31.611	0.002	0.002	0.000	0.000	0.000	0.000
304	A	327	LYS	1	0.913	0.961	31.215	0.076	0.076	0.000	0.000	0.000	0.000
305	A	328	LEU	0	-0.022	-0.004	26.407	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.012	-0.013	25.483	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	330	GLY	0	0.016	-0.009	24.344	0.006	0.006	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.030	-0.007	22.116	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.033	0.023	19.952	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	333	PHE	0	0.025	0.013	14.037	0.000	0.000	0.000	0.000	0.000	0.000
311	A	334	THR	0	0.028	0.008	17.693	0.003	0.003	0.000	0.000	0.000	0.000
312	A	335	ASN	0	-0.041	-0.021	20.834	0.016	0.016	0.000	0.000	0.000	0.000
313	A	336	LYS	1	0.958	0.991	24.375	0.123	0.123	0.000	0.000	0.000	0.000
314	A	337	HIS	0	-0.053	-0.017	27.623	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	338	THR	0	0.045	0.014	30.864	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	ILE	0	-0.036	-0.021	34.267	0.003	0.003	0.000	0.000	0.000	0.000
317	A	340	GLU	-1	-0.843	-0.918	37.059	-0.068	-0.068	0.000	0.000	0.000	0.000
318	A	341	ILE	0	-0.088	-0.059	37.507	0.001	0.001	0.000	0.000	0.000	0.000
319	A	342	ASN	0	-0.043	-0.034	42.055	0.001	0.001	0.000	0.000	0.000	0.000
320	A	343	GLY	0	-0.003	0.004	45.356	0.001	0.001	0.000	0.000	0.000	0.000
321	A	344	LYS	1	0.902	0.968	41.721	0.061	0.061	0.000	0.000	0.000	0.000
322	A	345	THR	0	0.039	0.006	39.114	0.001	0.001	0.000	0.000	0.000	0.000
323	A	346	MET	0	-0.047	-0.016	35.968	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	347	VAL	0	0.020	0.003	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	348	ALA	0	-0.006	-0.002	29.580	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	349	VAL	0	-0.021	-0.014	23.919	0.002	0.002	0.000	0.000	0.000	0.000
327	A	350	ALA	0	-0.003	0.007	24.432	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	351	CYS	0	0.001	0.002	16.591	0.000	0.000	0.000	0.000	0.000	0.000
329	A	353	SER	0	0.023	0.018	16.180	0.000	0.000	0.000	0.000	0.000	0.000
330	A	354	ASN	0	-0.010	-0.012	12.277	0.048	0.048	0.000	0.000	0.000	0.000
331	A	355	LEU	0	-0.028	-0.005	15.610	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	356	GLU	-1	-0.859	-0.944	18.250	-0.139	-0.139	0.000	0.000	0.000	0.000
333	A	357	TYR	0	-0.050	-0.030	21.050	0.023	0.023	0.000	0.000	0.000	0.000
334	A	358	MET	0	-0.037	-0.004	20.783	0.007	0.007	0.000	0.000	0.000	0.000
335	A	359	LYS	1	0.841	0.934	21.657	0.166	0.166	0.000	0.000	0.000	0.000
336	A	360	PHE	0	0.007	0.007	18.377	0.011	0.011	0.000	0.000	0.000	0.000
337	A	361	GLY	0	0.054	0.036	23.442	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	362	GLN	0	-0.067	-0.036	24.428	0.022	0.022	0.000	0.000	0.000	0.000
339	A	363	LEU	0	-0.017	-0.018	27.850	0.002	0.002	0.000	0.000	0.000	0.000
340	A	364	TRP	0	0.008	0.006	28.379	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.009	0.002	34.205	0.005	0.005	0.000	0.000	0.000	0.000
342	A	366	GLN	0	-0.019	0.002	34.192	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	367	ALA	0	0.050	0.048	37.857	0.000	0.000	0.000	0.000	0.000	0.000
344	A	368	GLU	-1	-0.934	-0.961	38.271	-0.071	-0.071	0.000	0.000	0.000	0.000
345	A	369	GLY	0	-0.030	-0.012	41.069	0.003	0.003	0.000	0.000	0.000	0.000
346	A	370	GLY	0	0.048	0.008	38.115	0.001	0.001	0.000	0.000	0.000	0.000
347	A	371	LYS	1	0.907	0.946	37.508	0.060	0.060	0.000	0.000	0.000	0.000
348	A	372	PRO	0	-0.037	0.002	33.627	0.003	0.003	0.000	0.000	0.000	0.000
349	A	373	GLU	-1	-0.828	-0.927	36.136	-0.066	-0.066	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.065	-0.049	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	375	ASN	0	0.063	0.030	29.976	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	376	SER	0	-0.037	-0.027	32.396	0.004	0.004	0.000	0.000	0.000	0.000
353	A	377	LEU	0	0.011	0.020	26.603	-0.007	-0.007	0.000	0.000	0.000	0.000
354	A	378	PHE	0	-0.028	-0.021	26.719	0.011	0.011	0.000	0.000	0.000	0.000
355	A	379	LEU	0	0.026	0.016	23.939	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	380	GLN	0	-0.058	-0.061	26.400	0.020	0.020	0.000	0.000	0.000	0.000
357	A	381	GLY	0	0.039	0.013	25.796	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	382	GLU	-1	-0.808	-0.878	26.131	-0.102	-0.102	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.781	0.874	26.333	0.092	0.092	0.000	0.000	0.000	0.000
360	A	384	THR	0	-0.034	-0.043	24.008	0.002	0.002	0.000	0.000	0.000	0.000
361	A	385	ALA	0	0.024	0.012	26.517	0.004	0.004	0.000	0.000	0.000	0.000
362	A	386	THR	0	0.059	0.013	28.450	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	387	ASP	-1	-0.839	-0.906	29.570	-0.042	-0.042	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.822	0.894	26.147	0.052	0.052	0.000	0.000	0.000	0.000
365	A	389	MET	0	-0.044	0.022	23.467	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	390	PRO	0	0.010	0.006	20.712	0.010	0.010	0.000	0.000	0.000	0.000
367	A	391	LYS	1	0.891	0.940	23.732	0.030	0.030	0.000	0.000	0.000	0.000
368	A	392	GLY	0	0.006	-0.002	23.559	0.003	0.003	0.000	0.000	0.000	0.000
369	A	393	GLY	0	0.005	0.016	19.577	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	394	ASN	0	-0.004	-0.017	16.379	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	395	TYR	0	-0.049	-0.022	13.738	0.036	0.036	0.000	0.000	0.000	0.000
372	A	396	LYS	1	0.845	0.924	9.126	0.424	0.424	0.000	0.000	0.000	0.000
373	A	397	TYR	0	-0.027	-0.046	11.699	0.017	0.017	0.000	0.000	0.000	0.000
374	A	398	ILE	0	-0.001	-0.010	8.035	-0.032	-0.032	0.000	0.000	0.000	0.000
375	A	399	GLY	0	-0.009	-0.001	11.370	0.031	0.031	0.000	0.000	0.000	0.000
376	A	400	THR	0	-0.001	0.004	13.310	-0.038	-0.038	0.000	0.000	0.000	0.000
377	A	401	TRP	0	-0.050	-0.056	15.877	0.051	0.051	0.000	0.000	0.000	0.000
378	A	402	ASP	-1	-0.755	-0.862	19.643	-0.222	-0.222	0.000	0.000	0.000	0.000
379	A	403	ALA	0	-0.029	-0.028	22.950	0.008	0.008	0.000	0.000	0.000	0.000
380	A	404	GLN	0	-0.011	0.003	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	405	VAL	0	-0.023	-0.013	27.149	0.003	0.003	0.000	0.000	0.000	0.000
382	A	406	SER	0	0.004	-0.023	29.899	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	LYS	1	0.889	0.914	33.478	0.076	0.076	0.000	0.000	0.000	0.000
384	A	408	GLU	-1	-0.828	-0.876	36.059	-0.073	-0.073	0.000	0.000	0.000	0.000
385	A	409	ASN	0	-0.008	0.000	33.240	0.005	0.005	0.000	0.000	0.000	0.000
386	A	410	ASN	0	0.007	0.005	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	411	TRP	0	-0.020	-0.007	22.431	0.001	0.001	0.000	0.000	0.000	0.000
388	A	412	VAL	0	0.016	-0.007	25.548	0.005	0.005	0.000	0.000	0.000	0.000
389	A	413	ALA	0	-0.006	0.016	20.989	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	414	THR	0	-0.050	-0.044	21.158	0.023	0.023	0.000	0.000	0.000	0.000
391	A	415	ALA	0	0.009	0.014	18.478	-0.021	-0.021	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.860	-0.945	15.343	-0.385	-0.385	0.000	0.000	0.000	0.000
393	A	417	ASP	-1	-0.870	-0.946	11.968	-0.460	-0.460	0.000	0.000	0.000	0.000
394	A	418	ASP	-1	-0.807	-0.895	10.584	-0.752	-0.752	0.000	0.000	0.000	0.000
395	A	419	ARG	1	0.809	0.860	5.427	1.442	1.442	0.000	0.000	0.000	0.000
396	A	420	LYS	1	0.874	0.947	3.174	1.138	1.352	0.011	-0.071	-0.154	0.000
397	A	421	ALA	0	0.002	-0.011	8.746	0.058	0.058	0.000	0.000	0.000	0.000
398	A	422	GLY	0	0.044	0.045	12.440	0.095	0.095	0.000	0.000	0.000	0.000
399	A	423	TYR	0	-0.015	0.009	14.506	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	424	ARG	1	0.845	0.924	11.115	0.599	0.599	0.000	0.000	0.000	0.000
401	A	425	THR	0	-0.018	-0.004	13.609	0.061	0.061	0.000	0.000	0.000	0.000
402	A	426	GLU	-1	-0.844	-0.932	11.285	-0.717	-0.717	0.000	0.000	0.000	0.000
403	A	427	PHE	0	-0.016	-0.014	13.633	0.059	0.059	0.000	0.000	0.000	0.000
404	A	428	ASP	-1	-0.860	-0.909	14.061	-0.267	-0.267	0.000	0.000	0.000	0.000
405	A	429	VAL	0	0.025	0.007	16.040	0.008	0.008	0.000	0.000	0.000	0.000
406	A	430	ASP	-1	-0.772	-0.871	17.978	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	431	PHE	0	0.075	0.025	18.593	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	432	GLY	0	-0.021	0.009	22.734	0.002	0.002	0.000	0.000	0.000	0.000
409	A	433	ASN	0	-0.087	-0.072	24.065	0.002	0.002	0.000	0.000	0.000	0.000
410	A	434	LYS	1	0.830	0.922	25.116	0.027	0.027	0.000	0.000	0.000	0.000
411	A	435	ASN	0	0.027	0.027	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	436	LEU	0	0.003	0.009	19.789	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	437	SER	0	0.044	0.028	19.385	0.000	0.000	0.000	0.000	0.000	0.000
414	A	438	GLY	0	0.009	-0.013	17.641	-0.022	-0.022	0.000	0.000	0.000	0.000
415	A	439	LYS	1	0.855	0.943	15.016	0.330	0.330	0.000	0.000	0.000	0.000
416	A	440	LEU	0	0.011	0.011	16.935	-0.038	-0.038	0.000	0.000	0.000	0.000
417	A	441	PHE	0	-0.029	-0.020	14.301	0.029	0.029	0.000	0.000	0.000	0.000
418	A	442	ASP	-1	-0.751	-0.870	17.762	-0.219	-0.219	0.000	0.000	0.000	0.000
419	A	443	LYS	1	0.913	0.969	16.772	0.267	0.267	0.000	0.000	0.000	0.000
420	A	444	ASN	0	-0.065	-0.052	15.743	0.012	0.012	0.000	0.000	0.000	0.000
421	A	445	GLY	0	-0.008	0.022	16.727	0.026	0.026	0.000	0.000	0.000	0.000
422	A	446	VAL	0	0.009	-0.003	15.691	-0.054	-0.054	0.000	0.000	0.000	0.000
423	A	447	ASN	0	-0.008	-0.012	16.195	-0.042	-0.042	0.000	0.000	0.000	0.000
424	A	448	PRO	0	-0.044	-0.005	17.474	0.000	0.000	0.000	0.000	0.000	0.000
425	A	449	VAL	0	0.018	0.010	19.199	0.027	0.027	0.000	0.000	0.000	0.000
426	A	450	PHE	0	-0.022	-0.016	21.644	0.027	0.027	0.000	0.000	0.000	0.000
427	A	451	THR	0	-0.035	-0.018	20.535	-0.022	-0.022	0.000	0.000	0.000	0.000
428	A	452	VAL	0	-0.005	-0.017	21.731	0.014	0.014	0.000	0.000	0.000	0.000
429	A	453	ASP	-1	-0.907	-0.953	22.438	-0.102	-0.102	0.000	0.000	0.000	0.000
430	A	454	PRO	0	-0.031	-0.007	23.565	0.008	0.008	0.000	0.000	0.000	0.000
431	A	455	LYS	1	0.859	0.929	25.705	0.056	0.056	0.000	0.000	0.000	0.000
432	A	456	ILE	0	-0.042	-0.022	22.293	-0.005	-0.005	0.000	0.000	0.000	0.000
433	A	457	ASP	-1	-0.911	-0.958	26.771	-0.045	-0.045	0.000	0.000	0.000	0.000
434	A	458	GLY	0	0.027	0.005	29.738	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	459	ASN	0	-0.035	-0.029	26.767	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	460	GLY	0	0.043	-0.002	26.592	-0.010	-0.010	0.000	0.000	0.000	0.000
437	A	461	PHE	0	-0.045	-0.010	22.604	0.006	0.006	0.000	0.000	0.000	0.000
438	A	462	THR	0	-0.003	-0.008	26.865	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	463	GLY	0	0.035	0.006	27.914	0.004	0.004	0.000	0.000	0.000	0.000
440	A	464	LYS	1	0.766	0.893	27.855	0.078	0.078	0.000	0.000	0.000	0.000
441	A	465	ALA	0	0.030	0.013	26.129	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	466	LYS	1	0.886	0.952	26.277	0.115	0.115	0.000	0.000	0.000	0.000
443	A	467	THR	0	0.050	0.041	25.838	-0.014	-0.014	0.000	0.000	0.000	0.000
444	A	468	SER	0	-0.014	-0.024	24.876	0.011	0.011	0.000	0.000	0.000	0.000
445	A	469	ASP	-1	-0.909	-0.954	26.718	-0.069	-0.069	0.000	0.000	0.000	0.000
446	A	470	ALA	0	0.035	0.009	28.551	0.005	0.005	0.000	0.000	0.000	0.000
447	A	471	GLY	0	0.018	0.024	28.508	0.003	0.003	0.000	0.000	0.000	0.000
448	A	472	PHE	0	-0.032	-0.029	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	473	ALA	0	0.061	0.036	27.502	0.007	0.007	0.000	0.000	0.000	0.000
450	A	474	LEU	0	-0.031	-0.018	27.778	-0.009	-0.009	0.000	0.000	0.000	0.000
451	A	475	ASP	-1	-0.834	-0.908	29.055	-0.101	-0.101	0.000	0.000	0.000	0.000
452	A	476	SER	0	-0.029	-0.012	25.084	0.008	0.008	0.000	0.000	0.000	0.000
453	A	477	GLY	0	0.003	0.010	27.386	0.001	0.001	0.000	0.000	0.000	0.000
454	A	478	SER	0	-0.063	-0.042	29.925	0.010	0.010	0.000	0.000	0.000	0.000
455	A	479	SER	0	-0.035	-0.024	32.275	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	480	ARG	1	0.891	0.944	34.115	0.063	0.063	0.000	0.000	0.000	0.000
457	A	481	TYR	0	0.004	0.003	35.263	0.006	0.006	0.000	0.000	0.000	0.000
458	A	482	GLU	-1	-0.908	-0.945	34.845	-0.065	-0.065	0.000	0.000	0.000	0.000
459	A	483	ASN	0	-0.071	-0.042	29.682	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	484	VAL	0	0.009	0.012	29.519	0.006	0.006	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.884	0.932	30.494	0.071	0.071	0.000	0.000	0.000	0.000
462	A	486	PHE	0	0.004	0.003	29.688	0.002	0.002	0.000	0.000	0.000	0.000
463	A	487	ASN	0	0.001	-0.017	30.565	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	488	ASP	-1	-0.789	-0.891	31.658	-0.070	-0.070	0.000	0.000	0.000	0.000
465	A	489	VAL	0	0.021	0.036	30.113	0.005	0.005	0.000	0.000	0.000	0.000
466	A	490	ALA	0	0.014	0.016	30.182	-0.005	-0.005	0.000	0.000	0.000	0.000
467	A	491	VAL	0	0.012	0.002	24.960	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	492	SER	0	-0.042	-0.024	28.105	0.009	0.009	0.000	0.000	0.000	0.000
469	A	493	GLY	0	0.039	0.003	25.271	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	494	GLY	0	-0.022	0.001	24.637	0.014	0.014	0.000	0.000	0.000	0.000
471	A	495	PHE	0	0.004	0.002	19.493	-0.015	-0.015	0.000	0.000	0.000	0.000
472	A	496	TYR	0	-0.005	-0.014	21.883	0.010	0.010	0.000	0.000	0.000	0.000
473	A	497	GLY	0	0.060	0.031	21.706	-0.010	-0.010	0.000	0.000	0.000	0.000
474	A	498	PRO	0	-0.022	-0.008	22.697	0.006	0.006	0.000	0.000	0.000	0.000
475	A	499	THR	0	0.017	0.000	19.452	0.006	0.006	0.000	0.000	0.000	0.000
476	A	500	ALA	0	0.009	0.020	20.501	0.003	0.003	0.000	0.000	0.000	0.000
477	A	501	ALA	0	0.010	0.022	16.201	-0.007	-0.007	0.000	0.000	0.000	0.000
478	A	502	GLU	-1	-0.740	-0.853	16.071	-0.247	-0.247	0.000	0.000	0.000	0.000
479	A	503	LEU	0	-0.012	0.008	17.441	0.029	0.029	0.000	0.000	0.000	0.000
480	A	504	GLY	0	0.056	0.004	19.268	-0.029	-0.029	0.000	0.000	0.000	0.000
481	A	505	GLY	0	0.011	0.005	21.718	0.019	0.019	0.000	0.000	0.000	0.000
482	A	506	GLN	0	-0.050	-0.018	24.460	-0.010	-0.010	0.000	0.000	0.000	0.000
483	A	507	PHE	0	0.011	0.002	23.732	0.007	0.007	0.000	0.000	0.000	0.000
484	A	508	HIS	0	-0.007	-0.005	28.886	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	509	HIS	0	0.015	0.003	31.643	0.004	0.004	0.000	0.000	0.000	0.000
486	A	510	LYS	1	0.916	0.955	34.303	0.067	0.067	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.051	-0.019	37.164	0.005	0.005	0.000	0.000	0.000	0.000
488	A	512	GLU	-1	-0.890	-0.949	39.098	-0.056	-0.056	0.000	0.000	0.000	0.000
489	A	513	ASN	0	-0.032	-0.014	37.362	0.000	0.000	0.000	0.000	0.000	0.000
490	A	514	GLY	0	0.046	0.024	34.886	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	515	SER	0	-0.083	-0.044	34.324	0.004	0.004	0.000	0.000	0.000	0.000
492	A	516	VAL	0	-0.019	-0.010	27.834	-0.006	-0.006	0.000	0.000	0.000	0.000
493	A	517	GLY	0	0.021	0.015	29.637	0.009	0.009	0.000	0.000	0.000	0.000
494	A	518	ALA	0	0.000	0.001	24.554	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	519	VAL	0	-0.025	-0.009	23.856	0.011	0.011	0.000	0.000	0.000	0.000
496	A	520	PHE	0	0.030	0.000	19.442	-0.018	-0.018	0.000	0.000	0.000	0.000
497	A	521	GLY	0	0.047	0.014	18.628	0.028	0.028	0.000	0.000	0.000	0.000
498	A	522	ALA	0	-0.047	-0.020	14.334	-0.046	-0.046	0.000	0.000	0.000	0.000
499	A	523	LYS	1	0.852	0.926	12.158	0.328	0.328	0.000	0.000	0.000	0.000
500	A	524	GLN	0	-0.017	-0.010	12.056	-0.047	-0.047	0.000	0.000	0.000	0.000
501	A	525	GLN	0	-0.023	-0.025	7.151	-0.280	-0.280	0.000	0.000	0.000	0.000
502	A	526	VAL	0	-0.018	-0.011	7.154	0.104	0.104	0.000	0.000	0.000	0.000
503	A	527	LYS	1	0.993	0.990	5.446	-0.717	-0.717	0.000	0.000	0.000	0.000
504	A	528	LYS	1	1.011	1.024	1.790	-12.733	-15.964	12.011	-4.916	-3.865	-0.023

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