FMO DATABASE

FMODB ID: ZN27N

Calculation Name: 1HRD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HRD

Chain ID: B

ChEMBL ID:

UniProt ID: P24295

Base Structure: X-ray

Registration Date: 2023-09-26

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	449
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8086696.015824
FMO2-HF: Nuclear repulsion	7912775.114862
FMO2-HF: Total energy	-173920.900962
FMO2-MP2: Total energy	-174424.895479

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(B:1:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-33.385	-21.8	8.564	-8.674	-11.473	-0.021

Interaction energy analysis for fragmet #1(B:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.004

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	B	3	TYR	0	-0.045	-0.027	2.885	-5.678	-2.058	0.476	-1.742	-2.353	0.017
4	B	4	VAL	0	0.067	0.006	2.112	-5.288	-5.209	5.628	-2.388	-3.318	-0.002
5	B	5	ASP	-1	-0.886	-0.949	3.452	-3.791	-2.057	0.017	-0.675	-1.076	-0.002
6	B	6	ARG	1	0.822	0.921	5.415	-1.106	-1.106	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.026	-0.021	6.833	-0.159	-0.159	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.014	-0.003	6.543	-0.100	-0.100	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.012	0.011	9.164	0.029	0.029	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.991	-1.010	11.129	0.553	0.553	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.023	-0.004	11.952	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.869	-0.930	11.784	-0.131	-0.131	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.867	0.922	15.570	-0.114	-0.114	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.894	0.949	16.978	-0.137	-0.137	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.018	-0.016	16.576	0.000	0.000	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.040	0.034	19.622	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.977	-0.981	20.925	0.018	0.018	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.876	-0.953	20.924	0.015	0.015	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.008	0.006	20.265	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.845	-0.926	19.500	-0.075	-0.075	0.000	0.000	0.000	0.000
21	B	21	PHE	0	-0.012	-0.027	16.287	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.035	0.014	15.209	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	23	GLN	0	0.003	0.008	14.666	-0.052	-0.052	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.031	0.036	14.415	-0.057	-0.057	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.052	-0.020	10.882	-0.053	-0.053	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.890	-0.938	10.497	-0.459	-0.459	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.990	-1.012	9.844	-0.512	-0.512	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.037	-0.028	10.967	-0.124	-0.124	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.008	-0.004	6.453	-0.078	-0.078	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.027	-0.007	5.764	-0.460	-0.460	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.054	-0.036	5.920	-0.506	-0.506	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.020	-0.009	6.605	0.077	0.077	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.020	0.005	2.494	-0.322	0.100	0.791	-0.623	-0.589	0.002
34	B	34	PRO	0	0.109	0.049	3.232	-1.015	-0.689	0.012	0.092	-0.431	-0.002
35	B	35	VAL	0	-0.038	-0.023	5.785	0.470	0.470	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.002	-0.015	3.106	-0.252	0.624	0.125	-0.363	-0.638	0.002
37	B	37	ASP	-1	-0.934	-0.945	2.277	-19.210	-14.731	1.516	-2.954	-3.041	-0.036
38	B	38	ALA	0	-0.092	-0.046	4.091	1.286	1.335	-0.001	-0.021	-0.027	0.000
39	B	39	HIS	1	0.695	0.850	6.597	0.818	0.818	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.090	0.038	7.101	0.282	0.282	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.795	-0.893	8.055	0.114	0.114	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.023	-0.019	7.623	-0.036	-0.036	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.924	-0.965	6.944	2.412	2.412	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.947	-0.949	8.870	0.237	0.237	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.076	-0.028	12.200	-0.083	-0.083	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.004	-0.019	11.326	-0.086	-0.086	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.019	0.007	10.309	-0.095	-0.095	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.009	-0.014	5.576	-0.165	-0.165	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.717	-0.845	10.103	0.879	0.879	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.792	0.886	12.428	-0.358	-0.358	0.000	0.000	0.000	0.000
51	B	51	MET	0	-0.040	-0.014	12.063	-0.069	-0.069	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.022	-0.011	11.497	-0.068	-0.068	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.039	-0.016	14.463	-0.032	-0.032	0.000	0.000	0.000	0.000
54	B	54	PRO	0	-0.041	-0.016	18.000	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.798	-0.840	20.782	0.037	0.037	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.870	0.928	22.835	-0.017	-0.017	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.035	0.020	24.648	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	58	ILE	0	-0.072	-0.032	27.248	0.004	0.004	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.867	-0.938	29.678	0.006	0.006	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.053	-0.026	32.999	0.003	0.003	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.967	0.982	36.728	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.019	0.003	39.011	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.022	-0.012	41.749	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	TRP	0	-0.042	-0.020	43.683	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.903	-0.942	47.409	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.777	-0.873	50.348	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.773	-0.886	51.694	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.097	-0.043	54.412	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.012	0.015	55.047	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.885	0.955	50.191	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	VAL	0	0.011	-0.003	48.811	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	HIS	1	0.747	0.856	45.650	0.010	0.010	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.004	-0.017	42.146	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.028	0.009	39.145	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.034	0.019	34.304	0.004	0.004	0.000	0.000	0.000	0.000
76	B	76	GLY	0	-0.035	-0.013	35.207	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.060	0.026	29.349	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.716	0.796	29.219	0.029	0.029	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.005	0.012	23.188	0.008	0.008	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.081	-0.049	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.031	0.006	17.261	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	ASN	0	0.045	0.024	17.225	0.011	0.011	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.044	0.013	21.040	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	84	ALA	0	0.003	0.021	20.163	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	ILE	0	-0.016	-0.020	20.729	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.020	-0.007	23.560	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	87	PRO	0	0.010	0.025	26.126	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.053	-0.068	24.150	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.904	0.959	26.349	0.062	0.062	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.125	0.046	26.226	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.076	-0.027	27.958	0.008	0.008	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.041	-0.017	29.937	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.892	0.929	28.370	0.070	0.070	0.000	0.000	0.000	0.000
94	B	94	PHE	0	-0.085	-0.021	32.906	0.005	0.005	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.044	0.000	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.037	0.023	34.748	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	SER	0	-0.032	-0.003	31.468	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.062	-0.026	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.073	0.035	27.294	0.003	0.003	0.000	0.000	0.000	0.000
100	B	100	LEU	0	0.082	0.023	24.888	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.046	0.015	23.313	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.009	-0.003	22.802	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.092	-0.024	24.234	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.852	0.928	19.428	-0.032	-0.032	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.020	0.028	19.577	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.031	-0.016	20.117	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	107	GLY	0	-0.014	-0.020	22.163	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.008	0.009	12.287	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.916	-0.960	17.708	-0.220	-0.220	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.160	-0.080	18.845	-0.013	-0.013	0.000	0.000	0.000	0.000
111	B	111	ALA	0	0.065	0.029	18.357	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.004	0.014	13.039	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.862	0.936	17.846	0.137	0.137	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.800	-0.919	20.847	-0.107	-0.107	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.077	-0.048	18.110	0.008	0.008	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.020	-0.011	19.386	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	117	THR	0	-0.045	-0.011	21.210	0.004	0.004	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.052	-0.029	23.836	0.012	0.012	0.000	0.000	0.000	0.000
119	B	119	LEU	0	-0.021	-0.019	25.126	0.012	0.012	0.000	0.000	0.000	0.000
120	B	120	PRO	0	-0.025	-0.004	25.663	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	121	MET	0	-0.069	-0.043	25.437	0.013	0.013	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.057	0.035	23.159	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.022	0.008	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.044	-0.033	23.097	0.016	0.016	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.918	0.979	25.050	0.072	0.072	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.016	0.008	26.867	0.009	0.009	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.006	-0.004	29.966	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	-0.030	-0.029	32.880	0.005	0.005	0.000	0.000	0.000	0.000
129	B	129	ASP	-1	-0.772	-0.867	34.825	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.007	-0.012	36.122	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.841	-0.945	38.428	-0.033	-0.033	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.005	0.009	39.494	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.029	-0.004	40.224	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.006	-0.004	43.934	0.001	0.001	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.808	0.912	44.333	0.023	0.023	0.000	0.000	0.000	0.000
136	B	136	SER	0	-0.002	-0.009	47.917	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.834	-0.947	49.066	-0.025	-0.025	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.934	0.964	49.212	0.016	0.016	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.758	-0.867	48.606	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.004	0.015	43.888	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	MET	0	-0.068	-0.019	45.338	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.837	0.877	46.867	0.013	0.013	0.000	0.000	0.000	0.000
143	B	143	PHE	0	0.016	0.013	39.339	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.022	-0.016	42.116	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.002	0.006	42.716	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	0.030	0.019	44.296	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.019	-0.007	34.940	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	MET	0	0.005	-0.001	38.639	0.002	0.002	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.023	-0.025	41.165	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.812	-0.885	37.826	0.008	0.008	0.000	0.000	0.000	0.000
151	B	151	LEU	0	-0.006	-0.008	33.889	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	TYR	0	0.019	-0.004	36.891	0.001	0.001	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.847	0.941	37.528	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	154	HIS	1	0.792	0.881	33.108	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.000	0.008	33.048	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLY	0	-0.011	-0.015	34.801	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.028	-0.017	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	ASP	-1	-0.909	-0.939	33.791	-0.026	-0.026	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.066	-0.022	31.582	0.002	0.002	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.750	-0.860	30.059	-0.028	-0.028	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.048	0.038	30.881	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	PRO	0	-0.005	-0.004	31.536	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.019	-0.021	32.066	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.036	0.007	33.831	0.003	0.003	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.792	-0.892	29.709	-0.081	-0.081	0.000	0.000	0.000	0.000
166	B	166	LEU	0	0.009	0.010	32.436	0.004	0.004	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.026	0.005	34.301	0.003	0.003	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.092	-0.028	35.819	0.004	0.004	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.064	0.016	36.968	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.010	-0.001	39.604	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	ARG	1	0.860	0.948	42.063	0.032	0.032	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.721	-0.869	40.311	-0.033	-0.033	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.009	-0.004	36.949	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	GLY	0	-0.016	-0.008	40.913	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	TYR	0	-0.056	-0.042	44.459	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	MET	0	-0.016	-0.001	38.136	0.002	0.002	0.000	0.000	0.000	0.000
177	B	177	TYR	0	-0.003	-0.016	42.081	0.002	0.002	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.029	-0.015	43.424	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	GLN	0	-0.017	-0.008	44.548	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	TYR	0	0.028	0.004	39.650	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.956	0.975	43.933	0.019	0.019	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.916	0.972	46.477	0.010	0.010	0.000	0.000	0.000	0.000
183	B	183	ILE	0	-0.046	-0.017	44.795	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.032	-0.015	42.563	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	GLY	0	0.002	0.026	45.982	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.003	-0.005	47.359	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	PHE	0	-0.042	-0.022	46.044	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	TYR	0	0.066	0.032	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	ASN	0	0.006	-0.017	41.447	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	GLY	0	0.040	0.023	38.661	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.026	-0.001	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.017	0.015	35.979	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	THR	0	0.006	0.020	34.255	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.071	-0.037	36.577	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.765	0.882	38.239	0.043	0.043	0.000	0.000	0.000	0.000
196	B	196	ALA	0	0.007	0.007	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.989	0.986	44.901	0.042	0.042	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.043	-0.011	46.277	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	PHE	0	0.002	-0.013	43.595	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.050	0.011	43.875	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLY	0	-0.006	0.035	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	202	SER	0	0.034	0.006	39.518	0.002	0.002	0.000	0.000	0.000	0.000
203	B	203	LEU	0	-0.030	-0.016	41.545	0.001	0.001	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.040	0.009	38.948	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.947	0.983	37.655	0.052	0.052	0.000	0.000	0.000	0.000
206	B	206	PRO	0	-0.034	-0.035	37.787	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.810	-0.898	38.633	-0.066	-0.066	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.030	0.003	34.933	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	THR	0	-0.025	-0.015	31.105	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	210	GLY	0	0.049	0.032	33.088	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	211	TYR	0	0.032	0.013	35.193	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.024	0.009	32.224	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	213	SER	0	-0.014	-0.027	30.554	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	214	VAL	0	0.018	0.007	31.430	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	215	TYR	0	-0.014	-0.025	32.734	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.033	0.010	23.380	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	217	VAL	0	0.017	-0.007	29.413	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.928	-0.956	31.021	-0.109	-0.109	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.016	-0.003	28.941	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	VAL	0	-0.052	-0.019	26.842	-0.009	-0.009	0.000	0.000	0.000	0.000
221	B	221	MET	0	-0.072	-0.035	29.020	0.002	0.002	0.000	0.000	0.000	0.000
222	B	222	LYS	1	1.011	0.999	31.597	0.118	0.118	0.000	0.000	0.000	0.000
223	B	223	HIS	0	-0.114	-0.056	24.781	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.812	-0.902	27.066	-0.189	-0.189	0.000	0.000	0.000	0.000
225	B	225	ASN	0	-0.157	-0.056	30.307	0.011	0.011	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.800	-0.908	33.617	-0.109	-0.109	0.000	0.000	0.000	0.000
227	B	227	THR	0	-0.076	-0.057	35.342	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	LEU	0	0.051	0.018	35.586	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.042	-0.027	37.976	0.003	0.003	0.000	0.000	0.000	0.000
230	B	230	GLY	0	-0.014	0.002	41.373	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.874	0.965	35.291	0.108	0.108	0.000	0.000	0.000	0.000
232	B	232	THR	0	-0.026	-0.012	38.809	0.003	0.003	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.001	-0.029	35.068	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.031	0.024	35.336	0.006	0.006	0.000	0.000	0.000	0.000
235	B	235	LEU	0	-0.011	-0.001	34.981	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.010	0.018	33.819	0.003	0.003	0.000	0.000	0.000	0.000
237	B	237	GLY	0	-0.010	-0.004	35.787	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	PHE	0	0.041	0.003	37.892	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.005	-0.006	39.175	0.003	0.003	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.030	-0.036	37.058	0.002	0.002	0.000	0.000	0.000	0.000
241	B	241	VAL	0	0.041	0.020	33.158	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	ALA	0	0.063	0.037	36.426	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	243	TRP	0	-0.009	0.002	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.020	0.006	38.892	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ALA	0	0.017	0.003	35.824	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	246	ALA	0	0.007	-0.005	37.639	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.956	0.971	40.683	0.062	0.062	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.904	0.958	38.007	0.080	0.080	0.000	0.000	0.000	0.000
249	B	249	LEU	0	0.003	0.014	36.326	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.003	0.007	39.848	0.001	0.001	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.951	-0.972	42.987	-0.067	-0.067	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.075	-0.039	37.706	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	GLY	0	-0.008	0.014	41.828	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.032	-0.007	39.386	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.902	0.938	40.805	0.072	0.072	0.000	0.000	0.000	0.000
256	B	256	ALA	0	0.035	0.044	39.993	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	257	VAL	0	-0.003	-0.017	40.455	0.004	0.004	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.026	0.008	38.191	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	LEU	0	-0.002	-0.004	40.161	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	SER	0	0.007	-0.017	37.100	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLY	0	0.038	0.012	40.029	0.000	0.000	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.026	-0.012	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.791	-0.898	40.784	-0.052	-0.052	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.043	0.031	41.741	0.003	0.003	0.000	0.000	0.000	0.000
265	B	265	TYR	0	-0.034	0.002	40.051	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	266	ILE	0	-0.016	0.004	42.259	0.003	0.003	0.000	0.000	0.000	0.000
267	B	267	TYR	0	-0.006	-0.015	43.110	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.752	-0.876	45.221	-0.052	-0.052	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.022	-0.019	45.897	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.943	-0.942	46.981	-0.050	-0.050	0.000	0.000	0.000	0.000
271	B	271	GLY	0	-0.043	-0.024	45.215	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	ILE	0	-0.051	-0.026	42.700	0.003	0.003	0.000	0.000	0.000	0.000
273	B	273	THR	0	0.007	-0.027	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	THR	0	0.036	0.025	47.290	0.001	0.001	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.908	-0.952	49.616	-0.047	-0.047	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.895	-0.947	50.708	-0.043	-0.043	0.000	0.000	0.000	0.000
277	B	277	LYS	1	0.880	0.944	48.601	0.053	0.053	0.000	0.000	0.000	0.000
278	B	278	ILE	0	0.024	-0.003	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.061	-0.061	47.069	0.000	0.000	0.000	0.000	0.000	0.000
280	B	280	TYR	0	0.055	0.042	49.412	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.019	0.004	41.421	0.000	0.000	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.043	-0.026	44.883	0.000	0.000	0.000	0.000	0.000	0.000
283	B	283	GLU	-1	-0.929	-0.965	47.154	-0.037	-0.037	0.000	0.000	0.000	0.000
284	B	284	MET	0	-0.017	0.023	46.026	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.897	0.960	40.473	0.058	0.058	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.047	-0.023	45.537	0.001	0.001	0.000	0.000	0.000	0.000
287	B	287	SER	0	-0.038	-0.021	48.327	0.002	0.002	0.000	0.000	0.000	0.000
288	B	288	GLY	0	0.002	0.006	46.537	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	ARG	1	0.865	0.922	47.364	0.039	0.039	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.060	-0.028	42.508	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.943	0.975	44.514	0.039	0.039	0.000	0.000	0.000	0.000
292	B	292	VAL	0	-0.024	-0.002	42.753	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	GLN	0	-0.044	-0.037	45.291	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	ASP	-1	-0.818	-0.918	48.431	-0.042	-0.042	0.000	0.000	0.000	0.000
295	B	295	TYR	0	-0.028	-0.015	47.505	0.001	0.001	0.000	0.000	0.000	0.000
296	B	296	ALA	0	-0.004	-0.001	48.817	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	ASP	-1	-0.884	-0.928	50.491	-0.038	-0.038	0.000	0.000	0.000	0.000
298	B	298	LYS	1	0.843	0.942	52.494	0.041	0.041	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.064	-0.051	50.519	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	GLY	0	-0.002	0.027	53.592	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	VAL	0	-0.061	-0.020	48.386	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	GLN	0	-0.002	-0.002	47.656	0.001	0.001	0.000	0.000	0.000	0.000
303	B	303	PHE	0	0.033	-0.012	45.293	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	304	PHE	0	-0.049	-0.018	43.446	0.002	0.002	0.000	0.000	0.000	0.000
305	B	305	PRO	0	0.073	0.029	43.558	-0.003	-0.003	0.000	0.000	0.000	0.000
306	B	306	GLY	0	-0.024	-0.007	41.974	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.959	-0.964	39.610	-0.065	-0.065	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.902	0.957	32.224	0.091	0.091	0.000	0.000	0.000	0.000
309	B	309	PRO	0	0.027	-0.009	35.994	0.002	0.002	0.000	0.000	0.000	0.000
310	B	310	TRP	0	-0.061	-0.051	32.572	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	311	GLY	0	-0.024	-0.036	34.398	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	312	GLN	0	-0.046	-0.002	37.126	0.002	0.002	0.000	0.000	0.000	0.000
313	B	313	LYS	1	0.879	1.020	37.233	0.077	0.077	0.000	0.000	0.000	0.000
314	B	314	VAL	0	-0.041	-0.018	35.215	0.003	0.003	0.000	0.000	0.000	0.000
315	B	315	ASP	-1	-0.855	-0.918	35.420	-0.099	-0.099	0.000	0.000	0.000	0.000
316	B	316	ILE	0	-0.026	-0.033	31.570	-0.009	-0.009	0.000	0.000	0.000	0.000
317	B	317	ILE	0	0.005	0.022	30.215	0.007	0.007	0.000	0.000	0.000	0.000
318	B	318	MET	0	0.000	-0.007	30.470	-0.008	-0.008	0.000	0.000	0.000	0.000
319	B	319	PRO	0	0.085	0.039	28.395	0.010	0.010	0.000	0.000	0.000	0.000
320	B	320	CYS	0	-0.064	-0.011	30.504	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	321	ALA	0	-0.008	-0.015	32.476	0.006	0.006	0.000	0.000	0.000	0.000
322	B	322	THR	0	-0.010	-0.016	31.595	0.003	0.003	0.000	0.000	0.000	0.000
323	B	323	GLN	0	0.035	0.009	25.782	-0.013	-0.013	0.000	0.000	0.000	0.000
324	B	324	ASN	0	-0.060	-0.040	24.405	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.885	-0.917	27.297	-0.094	-0.094	0.000	0.000	0.000	0.000
326	B	326	VAL	0	0.020	-0.014	27.556	0.008	0.008	0.000	0.000	0.000	0.000
327	B	327	ASP	-1	-0.696	-0.855	26.657	-0.116	-0.116	0.000	0.000	0.000	0.000
328	B	328	LEU	0	0.089	0.020	24.470	0.001	0.001	0.000	0.000	0.000	0.000
329	B	329	GLU	-1	-0.987	-0.978	27.084	-0.077	-0.077	0.000	0.000	0.000	0.000
330	B	330	GLN	0	0.024	-0.023	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	331	ALA	0	-0.023	-0.002	26.456	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	332	LYS	1	0.942	0.935	27.855	0.104	0.104	0.000	0.000	0.000	0.000
333	B	333	LYS	1	0.931	0.985	30.335	0.083	0.083	0.000	0.000	0.000	0.000
334	B	334	ILE	0	0.053	0.024	29.471	0.003	0.003	0.000	0.000	0.000	0.000
335	B	335	VAL	0	0.001	0.028	27.282	0.001	0.001	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.032	0.035	30.221	0.003	0.003	0.000	0.000	0.000	0.000
337	B	337	ASN	0	-0.125	-0.127	33.444	0.009	0.009	0.000	0.000	0.000	0.000
338	B	338	ASN	0	-0.003	-0.046	31.849	0.007	0.007	0.000	0.000	0.000	0.000
339	B	339	VAL	0	-0.030	0.008	31.315	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	340	LYS	1	0.947	0.963	28.153	0.151	0.151	0.000	0.000	0.000	0.000
341	B	341	TYR	0	-0.028	0.007	27.914	-0.016	-0.016	0.000	0.000	0.000	0.000
342	B	342	TYR	0	-0.010	-0.051	24.343	0.017	0.017	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.012	-0.012	25.770	-0.018	-0.018	0.000	0.000	0.000	0.000
344	B	344	GLU	-1	-0.796	-0.899	22.369	-0.215	-0.215	0.000	0.000	0.000	0.000
345	B	345	VAL	0	0.017	-0.006	26.681	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	346	ALA	0	-0.032	-0.038	28.438	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	ASN	0	-0.009	-0.012	24.240	-0.021	-0.021	0.000	0.000	0.000	0.000
348	B	348	MET	0	0.073	0.040	21.400	0.011	0.011	0.000	0.000	0.000	0.000
349	B	349	PRO	0	-0.035	0.015	24.452	0.011	0.011	0.000	0.000	0.000	0.000
350	B	350	THR	0	-0.020	0.021	22.908	0.015	0.015	0.000	0.000	0.000	0.000
351	B	351	THR	0	0.079	0.054	22.964	-0.009	-0.009	0.000	0.000	0.000	0.000
352	B	352	ASN	0	0.072	0.032	17.604	-0.018	-0.018	0.000	0.000	0.000	0.000
353	B	353	GLU	-1	-0.943	-0.978	18.767	-0.181	-0.181	0.000	0.000	0.000	0.000
354	B	354	ALA	0	-0.003	-0.001	20.795	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	355	LEU	0	0.008	0.001	18.433	0.000	0.000	0.000	0.000	0.000	0.000
356	B	356	ARG	1	0.938	0.972	13.403	0.337	0.337	0.000	0.000	0.000	0.000
357	B	357	PHE	0	-0.003	-0.006	18.450	0.000	0.000	0.000	0.000	0.000	0.000
358	B	358	LEU	0	0.037	0.002	21.761	0.003	0.003	0.000	0.000	0.000	0.000
359	B	359	MET	0	-0.039	-0.018	16.911	-0.015	-0.015	0.000	0.000	0.000	0.000
360	B	360	GLN	0	-0.078	-0.025	18.749	0.010	0.010	0.000	0.000	0.000	0.000
361	B	361	GLN	0	-0.055	-0.032	20.180	0.025	0.025	0.000	0.000	0.000	0.000
362	B	362	PRO	0	0.036	0.014	22.561	-0.005	-0.005	0.000	0.000	0.000	0.000
363	B	363	ASN	0	-0.028	-0.009	23.554	-0.008	-0.008	0.000	0.000	0.000	0.000
364	B	364	MET	0	-0.101	-0.030	24.382	0.004	0.004	0.000	0.000	0.000	0.000
365	B	365	VAL	0	0.021	0.025	23.614	-0.017	-0.017	0.000	0.000	0.000	0.000
366	B	366	VAL	0	0.001	0.000	20.989	0.016	0.016	0.000	0.000	0.000	0.000
367	B	367	ALA	0	-0.023	-0.014	21.625	-0.024	-0.024	0.000	0.000	0.000	0.000
368	B	368	PRO	0	0.048	0.036	19.469	0.016	0.016	0.000	0.000	0.000	0.000
369	B	369	SER	0	0.049	0.014	21.792	0.013	0.013	0.000	0.000	0.000	0.000
370	B	370	LYS	1	0.929	0.978	17.188	0.336	0.336	0.000	0.000	0.000	0.000
371	B	371	ALA	0	0.051	0.030	21.491	0.009	0.009	0.000	0.000	0.000	0.000
372	B	372	VAL	0	0.002	0.007	23.322	0.021	0.021	0.000	0.000	0.000	0.000
373	B	373	ASN	0	-0.057	-0.030	26.349	0.012	0.012	0.000	0.000	0.000	0.000
374	B	374	ALA	0	-0.004	-0.016	25.414	0.013	0.013	0.000	0.000	0.000	0.000
375	B	375	GLY	0	0.084	0.039	27.442	0.007	0.007	0.000	0.000	0.000	0.000
376	B	376	GLY	0	-0.025	-0.016	30.977	0.008	0.008	0.000	0.000	0.000	0.000
377	B	377	VAL	0	0.018	0.006	26.672	0.008	0.008	0.000	0.000	0.000	0.000
378	B	378	LEU	0	0.037	0.046	28.481	0.008	0.008	0.000	0.000	0.000	0.000
379	B	379	VAL	0	-0.022	-0.003	30.906	0.007	0.007	0.000	0.000	0.000	0.000
380	B	380	SER	0	-0.098	-0.063	31.557	0.007	0.007	0.000	0.000	0.000	0.000
381	B	381	GLY	0	0.126	0.048	31.771	0.006	0.006	0.000	0.000	0.000	0.000
382	B	382	PHE	0	0.023	-0.002	32.603	0.006	0.006	0.000	0.000	0.000	0.000
383	B	383	GLU	-1	-0.823	-0.893	35.745	-0.046	-0.046	0.000	0.000	0.000	0.000
384	B	384	MET	0	0.020	0.020	31.430	0.003	0.003	0.000	0.000	0.000	0.000
385	B	385	SER	0	0.005	0.003	35.161	0.004	0.004	0.000	0.000	0.000	0.000
386	B	386	GLN	0	0.019	0.009	37.401	0.006	0.006	0.000	0.000	0.000	0.000
387	B	387	ASN	0	-0.055	-0.038	39.698	0.003	0.003	0.000	0.000	0.000	0.000
388	B	388	SER	0	-0.033	-0.017	38.028	0.004	0.004	0.000	0.000	0.000	0.000
389	B	389	GLU	-1	-0.894	-0.944	40.508	-0.045	-0.045	0.000	0.000	0.000	0.000
390	B	390	ARG	1	0.848	0.934	42.968	0.027	0.027	0.000	0.000	0.000	0.000
391	B	391	LEU	0	-0.013	0.008	44.112	0.002	0.002	0.000	0.000	0.000	0.000
392	B	392	SER	0	-0.030	-0.019	44.495	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	393	TRP	0	-0.030	-0.015	37.202	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	394	THR	0	-0.009	-0.008	44.260	0.000	0.000	0.000	0.000	0.000	0.000
395	B	395	ALA	0	-0.010	-0.021	43.599	-0.003	-0.003	0.000	0.000	0.000	0.000
396	B	396	GLU	-1	-0.845	-0.936	42.775	-0.055	-0.055	0.000	0.000	0.000	0.000
397	B	397	GLU	-1	-0.822	-0.891	42.138	-0.054	-0.054	0.000	0.000	0.000	0.000
398	B	398	VAL	0	-0.065	-0.032	38.109	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	399	ASP	-1	-0.843	-0.910	37.930	-0.084	-0.084	0.000	0.000	0.000	0.000
400	B	400	SER	0	0.025	-0.012	37.793	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	LYS	1	0.961	0.977	35.520	0.061	0.061	0.000	0.000	0.000	0.000
402	B	402	LEU	0	-0.050	-0.012	32.762	-0.008	-0.008	0.000	0.000	0.000	0.000
403	B	403	HIS	1	0.876	0.929	32.892	0.094	0.094	0.000	0.000	0.000	0.000
404	B	404	GLN	0	-0.059	-0.029	33.117	-0.002	-0.002	0.000	0.000	0.000	0.000
405	B	405	VAL	0	0.064	0.047	28.578	-0.007	-0.007	0.000	0.000	0.000	0.000
406	B	406	MET	0	-0.068	-0.012	27.586	-0.010	-0.010	0.000	0.000	0.000	0.000
407	B	407	THR	0	-0.025	-0.011	27.859	-0.012	-0.012	0.000	0.000	0.000	0.000
408	B	408	ASP	-1	-0.816	-0.898	26.780	-0.151	-0.151	0.000	0.000	0.000	0.000
409	B	409	ILE	0	-0.059	-0.015	23.375	-0.020	-0.020	0.000	0.000	0.000	0.000
410	B	410	HIS	1	0.822	0.905	22.986	0.181	0.181	0.000	0.000	0.000	0.000
411	B	411	ASP	-1	-0.859	-0.944	23.236	-0.201	-0.201	0.000	0.000	0.000	0.000
412	B	412	GLY	0	-0.029	-0.016	21.833	-0.015	-0.015	0.000	0.000	0.000	0.000
413	B	413	SER	0	-0.070	-0.043	18.786	-0.042	-0.042	0.000	0.000	0.000	0.000
414	B	414	ALA	0	0.003	-0.004	18.363	-0.048	-0.048	0.000	0.000	0.000	0.000
415	B	415	ALA	0	0.043	0.019	19.393	-0.024	-0.024	0.000	0.000	0.000	0.000
416	B	416	ALA	0	-0.002	0.013	15.144	-0.032	-0.032	0.000	0.000	0.000	0.000
417	B	417	ALA	0	-0.010	-0.014	14.365	-0.083	-0.083	0.000	0.000	0.000	0.000
418	B	418	GLU	-1	-0.913	-0.958	15.203	-0.401	-0.401	0.000	0.000	0.000	0.000
419	B	419	ARG	1	0.862	0.938	13.459	0.479	0.479	0.000	0.000	0.000	0.000
420	B	420	TYR	0	-0.035	-0.024	9.896	0.037	0.037	0.000	0.000	0.000	0.000
421	B	421	GLY	0	-0.006	0.016	11.701	-0.106	-0.106	0.000	0.000	0.000	0.000
422	B	422	LEU	0	-0.056	-0.035	10.367	-0.005	-0.005	0.000	0.000	0.000	0.000
423	B	423	GLY	0	0.019	0.022	14.256	0.046	0.046	0.000	0.000	0.000	0.000
424	B	424	TYR	0	0.111	0.058	17.729	-0.024	-0.024	0.000	0.000	0.000	0.000
425	B	425	ASN	0	0.010	0.014	14.356	0.055	0.055	0.000	0.000	0.000	0.000
426	B	426	LEU	0	0.041	-0.010	17.141	-0.032	-0.032	0.000	0.000	0.000	0.000
427	B	427	VAL	0	-0.036	-0.023	15.458	0.010	0.010	0.000	0.000	0.000	0.000
428	B	428	ALA	0	0.013	0.004	12.258	-0.014	-0.014	0.000	0.000	0.000	0.000
429	B	429	GLY	0	0.023	0.025	13.814	-0.036	-0.036	0.000	0.000	0.000	0.000
430	B	430	ALA	0	0.003	0.000	16.219	0.015	0.015	0.000	0.000	0.000	0.000
431	B	431	ASN	0	-0.014	-0.011	12.396	0.114	0.114	0.000	0.000	0.000	0.000
432	B	432	ILE	0	0.007	-0.002	10.426	0.039	0.039	0.000	0.000	0.000	0.000
433	B	433	VAL	0	-0.025	-0.013	12.792	0.050	0.050	0.000	0.000	0.000	0.000
434	B	434	GLY	0	0.030	0.024	16.269	0.039	0.039	0.000	0.000	0.000	0.000
435	B	435	PHE	0	0.020	0.011	9.206	0.026	0.026	0.000	0.000	0.000	0.000
436	B	436	GLN	0	0.052	0.009	12.538	0.066	0.066	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.954	1.009	14.275	0.181	0.181	0.000	0.000	0.000	0.000
438	B	438	ILE	0	-0.007	0.001	15.479	0.037	0.037	0.000	0.000	0.000	0.000
439	B	439	ALA	0	0.018	0.017	12.652	0.051	0.051	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.916	-0.961	14.584	-0.150	-0.150	0.000	0.000	0.000	0.000
441	B	441	ALA	0	-0.051	-0.021	17.017	0.027	0.027	0.000	0.000	0.000	0.000
442	B	442	MET	0	-0.025	-0.034	16.139	0.014	0.014	0.000	0.000	0.000	0.000
443	B	443	MET	0	-0.054	-0.012	14.082	0.055	0.055	0.000	0.000	0.000	0.000
444	B	444	ALA	0	-0.053	-0.021	17.177	0.011	0.011	0.000	0.000	0.000	0.000
445	B	445	GLN	0	-0.073	-0.041	20.598	0.011	0.011	0.000	0.000	0.000	0.000
446	B	446	GLY	0	-0.012	0.019	20.346	0.004	0.004	0.000	0.000	0.000	0.000
447	B	447	ILE	0	-0.041	-0.022	17.613	0.008	0.008	0.000	0.000	0.000	0.000
448	B	448	ALA	0	0.006	0.005	20.681	-0.009	-0.009	0.000	0.000	0.000	0.000
449	B	449	TRP	0	0.051	0.045	18.745	0.011	0.011	0.000	0.000	0.000	0.000

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