FMO DATABASE

FMODB ID: QY7MY

Calculation Name: 3T5V-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5V

Chain ID: B

ChEMBL ID:

UniProt ID: P46674

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:

Apendix: None

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	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8193074.535855
FMO2-HF: Nuclear repulsion	8009338.478827
FMO2-HF: Total energy	-183736.057028
FMO2-MP2: Total energy	-184273.143554

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:2:ASP)

Summations of interaction energy for fragment #1(B:2:ASP)

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.
-123.848	-133.441	43.691	-18.837	-15.261	0.173

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.812 / q_NPA : -0.882

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	4	ALA	0	0.018	0.010	3.045	-12.981	-7.836	0.670	-2.922	-2.892	0.019
4	B	5	ASN	0	0.011	-0.031	1.726	-50.646	-61.823	27.730	-9.347	-7.206	0.094
5	B	6	GLN	0	-0.010	0.012	3.472	-14.008	-13.559	0.035	-0.062	-0.423	0.004
6	B	7	LEU	0	0.007	0.008	5.593	-7.752	-7.679	-0.001	-0.004	-0.068	0.000
7	B	8	LEU	0	0.029	-0.003	6.498	-5.938	-5.938	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.822	-0.903	7.387	27.607	27.607	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.863	-0.909	9.293	23.758	23.758	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.085	-0.053	10.913	-3.369	-3.369	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.017	0.015	11.783	-2.379	-2.379	0.000	0.000	0.000	0.000
12	B	13	HIS	0	-0.048	-0.037	11.836	-3.763	-3.763	0.000	0.000	0.000	0.000
13	B	14	GLY	0	-0.070	-0.031	15.009	-1.568	-1.568	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.059	-0.021	14.526	-0.243	-0.243	0.000	0.000	0.000	0.000
15	B	16	PHE	0	-0.022	-0.018	15.019	-0.947	-0.947	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.007	-0.005	14.425	-0.612	-0.612	0.000	0.000	0.000	0.000
17	B	18	HIS	0	-0.023	-0.028	11.692	-2.099	-2.099	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.027	0.005	13.996	0.672	0.672	0.000	0.000	0.000	0.000
19	B	20	THR	0	-0.085	-0.070	15.426	-1.561	-1.561	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.022	0.009	17.155	0.796	0.796	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.051	-0.020	19.682	-0.176	-0.176	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.096	0.052	17.174	0.458	0.458	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.098	-0.041	19.690	-0.103	-0.103	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.044	-0.039	18.993	0.200	0.200	0.000	0.000	0.000	0.000
25	B	26	ASN	0	0.051	0.021	14.540	-0.650	-0.650	0.000	0.000	0.000	0.000
26	B	27	GLY	0	0.048	0.037	14.720	1.023	1.023	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.923	0.950	12.320	-16.269	-16.269	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.800	-0.906	9.745	22.721	22.721	0.000	0.000	0.000	0.000
29	B	30	ILE	0	0.025	0.016	9.725	2.892	2.892	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.020	-0.007	11.633	0.935	0.935	0.000	0.000	0.000	0.000
31	B	32	ILE	0	-0.082	-0.053	6.008	0.439	0.439	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.028	0.001	6.960	2.947	2.947	0.000	0.000	0.000	0.000
33	B	34	GLN	0	-0.003	0.014	8.178	2.804	2.804	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.991	0.986	7.540	-29.673	-29.673	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.066	-0.041	1.747	-21.380	-25.560	15.258	-6.499	-4.579	0.056
36	B	37	LEU	0	-0.023	-0.024	6.735	0.130	0.130	0.000	0.000	0.000	0.000
37	B	38	THR	0	-0.049	-0.004	8.739	-2.889	-2.889	0.000	0.000	0.000	0.000
38	B	39	GLY	0	-0.075	-0.029	10.220	-1.900	-1.900	0.000	0.000	0.000	0.000
39	B	40	PHE	0	-0.069	-0.028	5.925	-0.506	-0.506	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.833	-0.925	10.923	17.706	17.706	0.000	0.000	0.000	0.000
41	B	42	ASP	-1	-0.825	-0.902	13.486	21.140	21.140	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.968	0.982	15.411	-14.796	-14.796	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.018	-0.004	12.498	1.380	1.380	0.000	0.000	0.000	0.000
44	B	45	LEU	0	0.028	0.023	10.201	1.698	1.698	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.902	-0.969	11.680	19.196	19.196	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.002	0.001	14.144	0.191	0.191	0.000	0.000	0.000	0.000
47	B	48	PHE	0	-0.021	0.008	4.813	-0.097	0.000	-0.001	-0.003	-0.093	0.000
48	B	49	VAL	0	0.001	-0.010	10.300	0.954	0.954	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.985	-1.001	11.256	17.333	17.333	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.106	-0.052	11.668	-1.720	-1.720	0.000	0.000	0.000	0.000
51	B	52	HIS	0	0.019	0.019	6.876	4.343	4.343	0.000	0.000	0.000	0.000
52	B	53	PRO	0	-0.003	0.002	9.353	-2.978	-2.978	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.006	-0.018	11.845	0.905	0.905	0.000	0.000	0.000	0.000
54	B	55	MET	0	0.027	0.026	12.285	-0.792	-0.792	0.000	0.000	0.000	0.000
55	B	56	PRO	0	-0.025	-0.009	14.935	-1.263	-1.263	0.000	0.000	0.000	0.000
56	B	57	ASN	0	-0.016	-0.012	18.379	0.965	0.965	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.891	-0.964	20.001	12.874	12.874	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.025	0.017	20.008	0.597	0.597	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.949	0.967	20.454	-11.466	-11.466	0.000	0.000	0.000	0.000
60	B	61	PHE	0	0.044	0.017	15.051	0.203	0.203	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.947	0.991	15.786	-17.062	-17.062	0.000	0.000	0.000	0.000
62	B	63	ILE	0	0.064	0.033	16.022	0.926	0.926	0.000	0.000	0.000	0.000
63	B	64	MET	0	-0.027	-0.004	16.992	0.688	0.688	0.000	0.000	0.000	0.000
64	B	65	CYS	0	-0.005	-0.006	12.484	0.523	0.523	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.030	-0.005	13.212	1.108	1.108	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.022	0.022	14.318	0.258	0.258	0.000	0.000	0.000	0.000
67	B	68	PHE	0	-0.025	-0.022	12.034	-0.140	-0.140	0.000	0.000	0.000	0.000
68	B	69	LEU	0	0.006	-0.003	8.025	0.612	0.612	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.034	0.010	11.976	1.595	1.595	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.031	-0.022	15.064	-0.711	-0.711	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.011	-0.020	11.515	-0.518	-0.518	0.000	0.000	0.000	0.000
72	B	73	ARG	1	0.714	0.814	12.054	-21.355	-21.355	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.798	-0.867	13.344	18.242	18.242	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.076	-0.019	16.074	-1.332	-1.332	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.785	-0.908	18.181	14.290	14.290	0.000	0.000	0.000	0.000
76	B	77	PRO	0	-0.018	-0.031	18.166	-0.691	-0.691	0.000	0.000	0.000	0.000
77	B	78	TRP	0	-0.104	-0.029	20.982	-0.699	-0.699	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.045	-0.024	24.079	-0.801	-0.801	0.000	0.000	0.000	0.000
79	B	80	ALA	0	0.049	0.018	24.742	0.335	0.335	0.000	0.000	0.000	0.000
80	B	81	TRP	0	-0.005	-0.011	26.045	0.124	0.124	0.000	0.000	0.000	0.000
81	B	82	SER	0	0.015	0.012	25.423	-0.245	-0.245	0.000	0.000	0.000	0.000
82	B	83	SER	0	0.029	0.033	21.732	0.274	0.274	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.035	-0.038	23.197	0.288	0.288	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.908	-0.942	24.786	12.185	12.185	0.000	0.000	0.000	0.000
85	B	86	LEU	0	0.066	0.040	18.952	0.010	0.010	0.000	0.000	0.000	0.000
86	B	87	ILE	0	-0.005	0.003	21.186	0.209	0.209	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.040	-0.042	22.469	-0.142	-0.142	0.000	0.000	0.000	0.000
88	B	89	GLU	-1	-0.939	-0.951	22.272	13.947	13.947	0.000	0.000	0.000	0.000
89	B	90	PHE	0	0.083	0.042	17.145	-0.111	-0.111	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.021	-0.040	20.739	-0.410	-0.410	0.000	0.000	0.000	0.000
91	B	92	GLN	0	-0.014	-0.021	23.446	-0.466	-0.466	0.000	0.000	0.000	0.000
92	B	93	CYS	0	-0.032	-0.018	20.703	-0.289	-0.289	0.000	0.000	0.000	0.000
93	B	94	LEU	0	0.017	0.016	19.896	-0.148	-0.148	0.000	0.000	0.000	0.000
94	B	95	ILE	0	0.014	0.012	22.111	-0.397	-0.397	0.000	0.000	0.000	0.000
95	B	96	ASN	0	-0.124	-0.064	24.966	-0.124	-0.124	0.000	0.000	0.000	0.000
96	B	97	CYS	0	0.000	0.000	21.606	0.136	0.136	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.027	-0.017	24.073	-0.112	-0.112	0.000	0.000	0.000	0.000
98	B	99	ILE	0	-0.041	-0.025	26.931	-0.482	-0.482	0.000	0.000	0.000	0.000
99	B	100	ASN	0	0.007	0.000	27.743	-0.651	-0.651	0.000	0.000	0.000	0.000
100	B	101	ASP	-1	-0.781	-0.891	28.647	9.864	9.864	0.000	0.000	0.000	0.000
101	B	102	ASN	0	-0.069	-0.027	29.135	0.056	0.056	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.053	0.039	24.629	0.178	0.178	0.000	0.000	0.000	0.000
103	B	104	PRO	0	0.033	0.011	20.542	-0.166	-0.166	0.000	0.000	0.000	0.000
104	B	105	HIS	1	0.849	0.920	17.336	-16.499	-16.499	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.071	0.040	22.128	0.017	0.017	0.000	0.000	0.000	0.000
106	B	107	GLU	-1	-0.830	-0.920	24.896	10.714	10.714	0.000	0.000	0.000	0.000
107	B	108	MET	0	0.010	0.003	20.368	-0.561	-0.561	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.002	0.006	19.585	0.437	0.437	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.034	-0.015	22.554	-0.095	-0.095	0.000	0.000	0.000	0.000
110	B	111	PRO	0	-0.022	-0.016	23.948	-0.253	-0.253	0.000	0.000	0.000	0.000
111	B	112	VAL	0	0.008	0.013	19.450	-0.139	-0.139	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.053	0.026	22.625	-0.047	-0.047	0.000	0.000	0.000	0.000
113	B	114	THR	0	0.002	0.014	24.887	-0.238	-0.238	0.000	0.000	0.000	0.000
114	B	115	ARG	1	0.837	0.908	18.543	-15.957	-15.957	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.724	-0.831	21.137	14.863	14.863	0.000	0.000	0.000	0.000
116	B	117	THR	0	-0.015	-0.019	24.404	-0.284	-0.284	0.000	0.000	0.000	0.000
117	B	118	GLU	-1	-0.821	-0.875	27.851	9.600	9.600	0.000	0.000	0.000	0.000
118	B	119	PHE	0	-0.010	0.001	23.688	-0.370	-0.370	0.000	0.000	0.000	0.000
119	B	120	ILE	0	0.038	0.015	25.098	-0.219	-0.219	0.000	0.000	0.000	0.000
120	B	121	ILE	0	-0.016	0.000	27.725	-0.352	-0.352	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.021	-0.010	30.340	-0.495	-0.495	0.000	0.000	0.000	0.000
122	B	123	LEU	0	-0.008	0.019	26.281	-0.338	-0.338	0.000	0.000	0.000	0.000
123	B	124	ALA	0	0.036	0.007	30.203	-0.242	-0.242	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.013	-0.001	32.196	-0.285	-0.285	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.940	0.972	30.890	-10.483	-10.483	0.000	0.000	0.000	0.000
126	B	127	LEU	0	0.004	0.000	29.723	-0.234	-0.234	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.755	-0.893	34.282	8.845	8.845	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.102	-0.064	37.317	-0.327	-0.327	0.000	0.000	0.000	0.000
129	B	130	PHE	0	-0.052	-0.013	37.082	-0.227	-0.227	0.000	0.000	0.000	0.000
130	B	131	HIS	0	0.006	-0.005	38.177	-0.026	-0.026	0.000	0.000	0.000	0.000
131	B	132	LEU	0	0.020	0.017	39.214	0.039	0.039	0.000	0.000	0.000	0.000
132	B	133	GLN	0	-0.028	-0.016	38.272	-0.123	-0.123	0.000	0.000	0.000	0.000
133	B	134	LEU	0	-0.042	-0.023	33.772	0.070	0.070	0.000	0.000	0.000	0.000
134	B	135	HIS	0	-0.020	0.009	36.612	0.096	0.096	0.000	0.000	0.000	0.000
135	B	136	THR	0	-0.003	0.014	35.552	0.165	0.165	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.944	0.965	36.210	-8.994	-8.994	0.000	0.000	0.000	0.000
137	B	138	SER	0	0.059	0.017	38.940	0.130	0.130	0.000	0.000	0.000	0.000
138	B	139	HIS	0	-0.107	-0.068	38.803	0.186	0.186	0.000	0.000	0.000	0.000
139	B	140	GLN	0	0.007	0.018	33.544	-0.195	-0.195	0.000	0.000	0.000	0.000
140	B	141	PHE	0	0.017	-0.005	30.727	0.157	0.157	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.020	0.005	33.335	0.175	0.175	0.000	0.000	0.000	0.000
142	B	143	SER	0	0.016	0.026	35.222	0.045	0.045	0.000	0.000	0.000	0.000
143	B	144	HIS	0	0.046	0.042	28.525	-0.331	-0.331	0.000	0.000	0.000	0.000
144	B	145	ILE	0	0.028	0.010	28.946	0.089	0.089	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.035	-0.030	32.286	-0.050	-0.050	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.010	-0.012	34.290	-0.142	-0.142	0.000	0.000	0.000	0.000
147	B	148	ILE	0	-0.023	-0.002	28.184	-0.101	-0.101	0.000	0.000	0.000	0.000
148	B	149	LEU	0	0.043	0.019	30.659	-0.032	-0.032	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.046	-0.024	33.043	-0.203	-0.203	0.000	0.000	0.000	0.000
150	B	151	ARG	1	0.938	0.972	31.499	-9.998	-9.998	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.022	0.020	29.492	-0.112	-0.112	0.000	0.000	0.000	0.000
152	B	153	PHE	0	0.050	0.030	32.655	-0.112	-0.112	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.021	-0.028	36.091	-0.343	-0.343	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.105	-0.072	32.783	-0.073	-0.073	0.000	0.000	0.000	0.000
155	B	156	ILE	0	0.005	0.020	33.848	0.048	0.048	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.974	0.964	36.192	-8.675	-8.675	0.000	0.000	0.000	0.000
157	B	158	PRO	0	0.030	0.012	37.941	0.217	0.217	0.000	0.000	0.000	0.000
158	B	159	PRO	0	0.018	0.006	39.509	0.095	0.095	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.814	0.916	30.114	-9.907	-9.907	0.000	0.000	0.000	0.000
160	B	161	GLY	0	0.036	0.022	36.528	-0.011	-0.011	0.000	0.000	0.000	0.000
161	B	162	ASN	0	-0.006	-0.007	34.676	0.515	0.515	0.000	0.000	0.000	0.000
162	B	163	ALA	0	-0.012	0.002	36.948	-0.085	-0.085	0.000	0.000	0.000	0.000
163	B	164	SER	0	0.023	0.019	38.809	-0.200	-0.200	0.000	0.000	0.000	0.000
164	B	165	SER	0	0.023	-0.006	40.299	0.078	0.078	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.012	0.001	38.220	-0.142	-0.142	0.000	0.000	0.000	0.000
166	B	167	ASN	0	-0.022	-0.005	33.819	-0.164	-0.164	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.026	0.011	35.636	0.024	0.024	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.014	0.005	33.038	0.247	0.247	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.074	0.034	30.116	-0.159	-0.159	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.781	0.868	30.226	-10.158	-10.158	0.000	0.000	0.000	0.000
171	B	172	GLN	0	0.002	-0.017	32.367	-0.260	-0.260	0.000	0.000	0.000	0.000
172	B	173	ARG	1	0.916	0.972	28.985	-10.476	-10.476	0.000	0.000	0.000	0.000
173	B	174	ILE	0	-0.021	-0.009	29.797	-0.129	-0.129	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.006	0.016	33.842	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.001	0.001	36.551	-0.080	-0.080	0.000	0.000	0.000	0.000
176	B	177	TYR	0	-0.019	-0.039	31.143	-0.048	-0.048	0.000	0.000	0.000	0.000
177	B	178	LEU	0	-0.008	0.001	32.885	0.006	0.006	0.000	0.000	0.000	0.000
178	B	179	VAL	0	-0.006	0.002	35.474	-0.069	-0.069	0.000	0.000	0.000	0.000
179	B	180	ASN	0	-0.032	-0.032	38.907	-0.181	-0.181	0.000	0.000	0.000	0.000
180	B	181	LYS	1	0.842	0.925	32.791	-9.579	-9.579	0.000	0.000	0.000	0.000
181	B	182	LEU	0	-0.003	0.012	36.484	-0.039	-0.039	0.000	0.000	0.000	0.000
182	B	183	ASN	0	0.054	0.000	37.860	-0.076	-0.076	0.000	0.000	0.000	0.000
183	B	184	ASN	0	-0.064	-0.037	39.043	-0.306	-0.306	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.015	-0.001	34.410	-0.087	-0.087	0.000	0.000	0.000	0.000
185	B	186	TYR	0	-0.008	-0.019	38.913	-0.100	-0.100	0.000	0.000	0.000	0.000
186	B	187	PHE	0	-0.050	-0.044	41.987	-0.176	-0.176	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.863	0.959	38.945	-8.321	-8.321	0.000	0.000	0.000	0.000
188	B	189	ILE	0	-0.017	-0.005	38.443	-0.030	-0.030	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.817	-0.895	42.335	6.956	6.956	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.067	-0.028	44.585	-0.159	-0.159	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.085	0.042	45.001	0.149	0.149	0.000	0.000	0.000	0.000
192	B	193	GLN	0	0.033	0.002	46.624	0.058	0.058	0.000	0.000	0.000	0.000
193	B	194	LEU	0	-0.016	0.002	42.659	-0.061	-0.061	0.000	0.000	0.000	0.000
194	B	195	CYS	0	0.006	0.013	44.326	0.152	0.152	0.000	0.000	0.000	0.000
195	B	196	SER	0	-0.040	-0.008	45.389	0.082	0.082	0.000	0.000	0.000	0.000
196	B	197	ASN	0	0.011	-0.010	43.113	-0.144	-0.144	0.000	0.000	0.000	0.000
197	B	198	ILE	0	0.001	-0.001	40.463	0.032	0.032	0.000	0.000	0.000	0.000
198	B	199	PHE	0	0.014	-0.001	43.573	0.028	0.028	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.905	0.956	46.374	-6.708	-6.708	0.000	0.000	0.000	0.000
200	B	201	ASN	0	-0.017	-0.004	43.589	-0.211	-0.211	0.000	0.000	0.000	0.000
201	B	202	PHE	0	0.020	0.009	41.341	0.126	0.126	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.059	0.023	43.561	0.079	0.079	0.000	0.000	0.000	0.000
203	B	204	PRO	0	-0.024	-0.016	45.111	0.053	0.053	0.000	0.000	0.000	0.000
204	B	205	LYS	1	0.807	0.935	38.755	-8.117	-8.117	0.000	0.000	0.000	0.000
205	B	206	SER	0	-0.018	0.007	40.611	0.303	0.303	0.000	0.000	0.000	0.000
206	B	207	MET	0	-0.007	0.001	39.118	-0.027	-0.027	0.000	0.000	0.000	0.000
207	B	208	LEU	0	-0.051	-0.010	40.225	-0.118	-0.118	0.000	0.000	0.000	0.000
208	B	209	ALA	0	0.043	0.037	43.745	-0.084	-0.084	0.000	0.000	0.000	0.000
209	B	210	HIS	0	-0.032	-0.037	47.453	-0.141	-0.141	0.000	0.000	0.000	0.000
210	B	211	PHE	0	-0.027	-0.016	45.541	0.162	0.162	0.000	0.000	0.000	0.000
211	B	212	ASN	0	-0.038	-0.037	46.009	0.090	0.090	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.813	-0.895	43.667	7.083	7.083	0.000	0.000	0.000	0.000
213	B	214	TYR	0	-0.008	-0.006	39.018	0.257	0.257	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.017	-0.011	36.554	0.030	0.030	0.000	0.000	0.000	0.000
215	B	216	LEU	0	0.061	0.022	41.418	-0.036	-0.036	0.000	0.000	0.000	0.000
216	B	217	ASP	-1	-0.844	-0.922	39.069	8.025	8.025	0.000	0.000	0.000	0.000
217	B	218	GLN	0	0.025	0.009	36.491	-0.129	-0.129	0.000	0.000	0.000	0.000
218	B	219	GLN	0	0.005	0.003	41.412	-0.225	-0.225	0.000	0.000	0.000	0.000
219	B	220	ILE	0	-0.033	-0.010	44.989	-0.126	-0.126	0.000	0.000	0.000	0.000
220	B	221	GLU	-1	-0.877	-0.934	39.960	7.978	7.978	0.000	0.000	0.000	0.000
221	B	222	TYR	0	0.047	0.024	43.535	-0.088	-0.088	0.000	0.000	0.000	0.000
222	B	223	ARG	1	0.806	0.883	44.999	-6.319	-6.319	0.000	0.000	0.000	0.000
223	B	224	TYR	0	-0.051	-0.019	45.865	-0.116	-0.116	0.000	0.000	0.000	0.000
224	B	225	LEU	0	-0.016	-0.014	42.328	-0.147	-0.147	0.000	0.000	0.000	0.000
225	B	226	LEU	0	0.005	0.016	46.991	-0.106	-0.106	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.015	0.004	49.346	-0.137	-0.137	0.000	0.000	0.000	0.000
227	B	228	ARG	1	0.930	0.958	45.742	-6.950	-6.950	0.000	0.000	0.000	0.000
228	B	229	TYR	0	0.024	0.021	48.999	-0.099	-0.099	0.000	0.000	0.000	0.000
229	B	230	TYR	0	-0.002	-0.008	50.982	-0.081	-0.081	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.009	-0.014	54.335	-0.120	-0.120	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.020	0.004	50.139	-0.105	-0.105	0.000	0.000	0.000	0.000
232	B	233	ASN	0	-0.084	-0.039	53.048	-0.084	-0.084	0.000	0.000	0.000	0.000
233	B	234	SER	0	0.021	-0.007	56.831	-0.139	-0.139	0.000	0.000	0.000	0.000
234	B	235	GLN	0	-0.002	0.022	57.444	-0.108	-0.108	0.000	0.000	0.000	0.000
235	B	236	VAL	0	0.023	0.001	58.673	0.077	0.077	0.000	0.000	0.000	0.000
236	B	237	HIS	0	-0.022	-0.029	59.607	0.095	0.095	0.000	0.000	0.000	0.000
237	B	238	ASN	0	0.034	0.001	56.896	0.014	0.014	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.022	0.022	55.216	0.097	0.097	0.000	0.000	0.000	0.000
239	B	240	PHE	0	-0.011	-0.013	55.668	0.062	0.062	0.000	0.000	0.000	0.000
240	B	241	VAL	0	-0.009	-0.004	56.596	0.047	0.047	0.000	0.000	0.000	0.000
241	B	242	GLN	0	0.066	0.049	52.029	0.137	0.137	0.000	0.000	0.000	0.000
242	B	243	PHE	0	0.035	0.006	51.594	0.088	0.088	0.000	0.000	0.000	0.000
243	B	244	ASN	0	-0.036	-0.021	53.854	0.021	0.021	0.000	0.000	0.000	0.000
244	B	245	GLU	-1	-0.879	-0.938	53.267	5.885	5.885	0.000	0.000	0.000	0.000
245	B	246	ALA	0	-0.006	0.006	49.646	0.073	0.073	0.000	0.000	0.000	0.000
246	B	247	PHE	0	0.016	-0.013	50.656	0.081	0.081	0.000	0.000	0.000	0.000
247	B	248	GLN	0	0.000	0.006	52.870	-0.009	-0.009	0.000	0.000	0.000	0.000
248	B	249	SER	0	0.009	-0.003	49.416	0.025	0.025	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.062	-0.027	47.213	0.097	0.097	0.000	0.000	0.000	0.000
250	B	251	LEU	0	-0.065	-0.031	49.726	0.033	0.033	0.000	0.000	0.000	0.000
251	B	252	ASN	0	-0.035	-0.018	50.362	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.007	0.005	44.522	0.055	0.055	0.000	0.000	0.000	0.000
253	B	254	PRO	0	0.019	0.015	47.755	0.002	0.002	0.000	0.000	0.000	0.000
254	B	255	LEU	0	-0.013	-0.004	42.310	-0.016	-0.016	0.000	0.000	0.000	0.000
255	B	256	THR	0	0.015	0.002	46.364	-0.061	-0.061	0.000	0.000	0.000	0.000
256	B	257	ASN	0	0.035	0.022	39.462	-0.024	-0.024	0.000	0.000	0.000	0.000
257	B	258	GLN	0	0.102	0.031	43.070	-0.127	-0.127	0.000	0.000	0.000	0.000
258	B	259	ALA	0	-0.065	-0.026	40.805	-0.100	-0.100	0.000	0.000	0.000	0.000
259	B	260	ILE	0	0.052	0.032	42.819	-0.051	-0.051	0.000	0.000	0.000	0.000
260	B	261	THR	0	0.082	0.036	45.391	-0.064	-0.064	0.000	0.000	0.000	0.000
261	B	262	ARG	1	0.983	0.988	41.512	-7.518	-7.518	0.000	0.000	0.000	0.000
262	B	263	ASN	0	0.042	0.019	42.172	-0.073	-0.073	0.000	0.000	0.000	0.000
263	B	264	GLY	0	0.073	0.039	46.473	-0.088	-0.088	0.000	0.000	0.000	0.000
264	B	265	THR	0	-0.032	-0.039	49.926	-0.090	-0.090	0.000	0.000	0.000	0.000
265	B	266	ARG	1	0.865	0.927	43.098	-7.417	-7.417	0.000	0.000	0.000	0.000
266	B	267	ILE	0	0.030	0.012	48.388	-0.087	-0.087	0.000	0.000	0.000	0.000
267	B	268	LEU	0	-0.004	0.005	51.317	-0.137	-0.137	0.000	0.000	0.000	0.000
268	B	269	ASN	0	-0.058	-0.032	51.904	-0.015	-0.015	0.000	0.000	0.000	0.000
269	B	270	TYR	0	0.045	0.025	50.372	-0.028	-0.028	0.000	0.000	0.000	0.000
270	B	271	MET	0	-0.026	0.005	55.066	-0.150	-0.150	0.000	0.000	0.000	0.000
271	B	272	ILE	0	-0.033	-0.013	56.972	-0.126	-0.126	0.000	0.000	0.000	0.000
272	B	273	PRO	0	0.005	0.002	57.812	-0.115	-0.115	0.000	0.000	0.000	0.000
273	B	274	THR	0	-0.016	-0.026	57.771	-0.087	-0.087	0.000	0.000	0.000	0.000
274	B	275	GLY	0	0.033	0.007	60.468	-0.078	-0.078	0.000	0.000	0.000	0.000
275	B	276	LEU	0	0.010	0.026	62.758	-0.102	-0.102	0.000	0.000	0.000	0.000
276	B	277	ILE	0	-0.015	0.003	61.996	-0.095	-0.095	0.000	0.000	0.000	0.000
277	B	278	LEU	0	-0.038	-0.004	62.252	-0.079	-0.079	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.029	0.017	66.331	-0.070	-0.070	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.797	0.883	64.676	-4.982	-4.982	0.000	0.000	0.000	0.000
280	B	281	MET	0	-0.023	-0.005	65.570	0.046	0.046	0.000	0.000	0.000	0.000
281	B	282	VAL	0	0.017	0.008	60.753	0.004	0.004	0.000	0.000	0.000	0.000
282	B	283	LYS	1	0.971	0.983	64.145	-4.832	-4.832	0.000	0.000	0.000	0.000
283	B	284	TRP	0	0.095	0.026	61.888	0.030	0.030	0.000	0.000	0.000	0.000
284	B	285	GLY	0	-0.016	0.004	61.534	0.070	0.070	0.000	0.000	0.000	0.000
285	B	286	PRO	0	0.034	-0.009	59.808	0.057	0.057	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.011	0.010	57.079	0.101	0.101	0.000	0.000	0.000	0.000
287	B	288	ARG	1	0.907	0.963	57.436	-5.061	-5.061	0.000	0.000	0.000	0.000
288	B	289	PRO	0	0.014	0.012	53.812	0.034	0.034	0.000	0.000	0.000	0.000
289	B	290	PHE	0	-0.026	0.009	50.915	0.110	0.110	0.000	0.000	0.000	0.000
290	B	291	LEU	0	-0.045	-0.004	53.388	0.073	0.073	0.000	0.000	0.000	0.000
291	B	292	SER	0	0.035	0.005	55.399	-0.062	-0.062	0.000	0.000	0.000	0.000
292	B	293	GLN	0	0.019	-0.032	57.015	0.001	0.001	0.000	0.000	0.000	0.000
293	B	294	GLU	-1	-0.804	-0.872	57.354	5.613	5.613	0.000	0.000	0.000	0.000
294	B	295	THR	0	-0.035	-0.017	56.864	-0.049	-0.049	0.000	0.000	0.000	0.000
295	B	296	ILE	0	-0.008	-0.003	59.535	-0.072	-0.072	0.000	0.000	0.000	0.000
296	B	297	ASP	-1	-0.787	-0.857	62.059	4.940	4.940	0.000	0.000	0.000	0.000
297	B	298	ASN	0	-0.014	-0.017	60.622	-0.171	-0.171	0.000	0.000	0.000	0.000
298	B	299	TRP	0	0.021	-0.012	58.269	-0.095	-0.095	0.000	0.000	0.000	0.000
299	B	300	SER	0	-0.044	-0.038	63.649	-0.082	-0.082	0.000	0.000	0.000	0.000
300	B	301	VAL	0	-0.009	0.003	66.807	-0.093	-0.093	0.000	0.000	0.000	0.000
301	B	302	LEU	0	-0.002	0.012	64.485	-0.089	-0.089	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.032	-0.009	63.657	-0.067	-0.067	0.000	0.000	0.000	0.000
303	B	304	LYS	1	0.848	0.936	68.801	-4.441	-4.441	0.000	0.000	0.000	0.000
304	B	305	HIS	0	0.082	0.039	70.111	-0.137	-0.137	0.000	0.000	0.000	0.000
305	B	306	VAL	0	0.067	0.033	68.709	-0.066	-0.066	0.000	0.000	0.000	0.000
306	B	307	ARG	1	0.886	0.961	71.966	-4.436	-4.436	0.000	0.000	0.000	0.000
307	B	308	TYR	0	-0.041	-0.048	73.927	-0.051	-0.051	0.000	0.000	0.000	0.000
308	B	309	GLY	0	-0.003	0.020	75.706	-0.060	-0.060	0.000	0.000	0.000	0.000
309	B	310	ASN	0	-0.008	0.001	75.008	-0.071	-0.071	0.000	0.000	0.000	0.000
310	B	311	ILE	0	0.038	0.016	73.950	0.081	0.081	0.000	0.000	0.000	0.000
311	B	312	GLN	0	0.074	0.050	73.146	0.061	0.061	0.000	0.000	0.000	0.000
312	B	313	GLY	0	-0.010	-0.021	72.914	0.059	0.059	0.000	0.000	0.000	0.000
313	B	314	VAL	0	-0.006	-0.008	68.389	0.084	0.084	0.000	0.000	0.000	0.000
314	B	315	SER	0	0.002	0.008	68.458	0.105	0.105	0.000	0.000	0.000	0.000
315	B	316	LEU	0	0.015	-0.003	68.415	0.083	0.083	0.000	0.000	0.000	0.000
316	B	317	TRP	0	-0.037	-0.007	61.529	0.071	0.071	0.000	0.000	0.000	0.000
317	B	318	LEU	0	-0.018	-0.019	63.654	0.101	0.101	0.000	0.000	0.000	0.000
318	B	319	ARG	1	0.883	0.943	63.644	-4.664	-4.664	0.000	0.000	0.000	0.000
319	B	320	GLN	0	-0.024	-0.009	63.984	0.089	0.089	0.000	0.000	0.000	0.000
320	B	321	ASN	0	-0.052	-0.008	60.562	0.164	0.164	0.000	0.000	0.000	0.000
321	B	322	GLU	-1	-0.715	-0.813	59.823	5.397	5.397	0.000	0.000	0.000	0.000
322	B	323	ARG	1	0.897	0.925	56.386	-5.537	-5.537	0.000	0.000	0.000	0.000
323	B	324	HIS	0	0.063	0.024	54.763	0.171	0.171	0.000	0.000	0.000	0.000
324	B	325	LEU	0	-0.027	-0.010	54.837	0.105	0.105	0.000	0.000	0.000	0.000
325	B	326	CYS	0	-0.048	-0.029	55.991	0.026	0.026	0.000	0.000	0.000	0.000
326	B	327	ALA	0	-0.009	0.004	51.157	0.081	0.081	0.000	0.000	0.000	0.000
327	B	328	ARG	1	0.863	0.941	51.021	-6.080	-6.080	0.000	0.000	0.000	0.000
328	B	329	GLN	0	0.003	0.006	51.052	0.045	0.045	0.000	0.000	0.000	0.000
329	B	330	LEU	0	-0.016	-0.024	54.956	-0.056	-0.056	0.000	0.000	0.000	0.000
330	B	331	LEU	0	-0.023	0.005	57.821	-0.090	-0.090	0.000	0.000	0.000	0.000
331	B	332	ILE	0	0.093	0.035	59.268	-0.092	-0.092	0.000	0.000	0.000	0.000
332	B	333	VAL	0	0.033	0.021	58.975	-0.100	-0.100	0.000	0.000	0.000	0.000
333	B	334	LEU	0	-0.009	-0.006	60.745	-0.091	-0.091	0.000	0.000	0.000	0.000
334	B	335	LEU	0	-0.003	-0.006	63.703	-0.090	-0.090	0.000	0.000	0.000	0.000
335	B	336	GLU	-1	-0.893	-0.940	65.033	4.953	4.953	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.836	0.908	63.354	-5.185	-5.185	0.000	0.000	0.000	0.000
337	B	338	LEU	0	-0.002	0.006	65.348	-0.049	-0.049	0.000	0.000	0.000	0.000
338	B	339	PRO	0	0.004	0.006	68.440	-0.078	-0.078	0.000	0.000	0.000	0.000
339	B	340	MET	0	0.069	0.048	71.444	-0.091	-0.091	0.000	0.000	0.000	0.000
340	B	341	VAL	0	0.007	0.014	69.337	-0.080	-0.080	0.000	0.000	0.000	0.000
341	B	342	THR	0	-0.048	-0.022	71.724	-0.049	-0.049	0.000	0.000	0.000	0.000
342	B	343	TYR	0	0.053	-0.004	74.154	-0.084	-0.084	0.000	0.000	0.000	0.000
343	B	344	ARG	1	0.867	0.946	75.611	-4.349	-4.349	0.000	0.000	0.000	0.000
344	B	345	ASN	0	-0.033	-0.022	73.685	-0.088	-0.088	0.000	0.000	0.000	0.000
345	B	346	LEU	0	0.025	0.037	77.954	-0.059	-0.059	0.000	0.000	0.000	0.000
346	B	347	ILE	0	0.051	0.016	80.185	-0.065	-0.065	0.000	0.000	0.000	0.000
347	B	348	LYS	1	0.923	0.975	79.501	-4.135	-4.135	0.000	0.000	0.000	0.000
348	B	349	THR	0	-0.064	-0.044	80.944	-0.046	-0.046	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.007	0.012	83.542	-0.051	-0.051	0.000	0.000	0.000	0.000
350	B	351	ILE	0	0.027	-0.001	84.433	-0.055	-0.055	0.000	0.000	0.000	0.000
351	B	352	LYS	1	0.829	0.923	84.736	-3.820	-3.820	0.000	0.000	0.000	0.000
352	B	353	SER	0	-0.008	-0.014	87.484	-0.016	-0.016	0.000	0.000	0.000	0.000
353	B	354	TRP	0	-0.005	0.012	89.769	-0.045	-0.045	0.000	0.000	0.000	0.000
354	B	355	THR	0	-0.076	-0.065	89.770	-0.038	-0.038	0.000	0.000	0.000	0.000
355	B	356	THR	0	-0.107	-0.045	88.594	-0.027	-0.027	0.000	0.000	0.000	0.000
356	B	357	GLU	-1	-0.792	-0.862	89.214	3.642	3.642	0.000	0.000	0.000	0.000
357	B	358	TRP	0	0.004	-0.001	93.117	-0.034	-0.034	0.000	0.000	0.000	0.000
358	B	359	GLY	0	0.050	0.020	95.009	-0.037	-0.037	0.000	0.000	0.000	0.000
359	B	360	GLN	0	-0.013	0.006	94.768	-0.043	-0.043	0.000	0.000	0.000	0.000
360	B	361	ASN	0	-0.027	-0.027	93.888	0.045	0.045	0.000	0.000	0.000	0.000
361	B	362	LYS	1	0.939	0.974	93.092	-3.304	-3.304	0.000	0.000	0.000	0.000
362	B	363	LEU	0	0.018	0.014	88.196	-0.026	-0.026	0.000	0.000	0.000	0.000
363	B	364	PRO	0	0.026	0.013	91.945	0.021	0.021	0.000	0.000	0.000	0.000
364	B	365	TYR	0	0.010	-0.060	89.363	0.028	0.028	0.000	0.000	0.000	0.000
365	B	366	SER	0	0.043	0.021	89.635	0.040	0.040	0.000	0.000	0.000	0.000
366	B	367	LEU	0	-0.008	0.010	90.165	0.022	0.022	0.000	0.000	0.000	0.000
367	B	368	ILE	0	0.015	-0.004	85.097	0.033	0.033	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.826	-0.905	85.900	3.817	3.817	0.000	0.000	0.000	0.000
369	B	370	ARG	1	0.979	0.993	86.301	-3.495	-3.495	0.000	0.000	0.000	0.000
370	B	371	VAL	0	-0.039	-0.018	83.796	0.032	0.032	0.000	0.000	0.000	0.000
371	B	372	LEU	0	-0.015	-0.013	80.763	0.057	0.057	0.000	0.000	0.000	0.000
372	B	373	GLN	0	-0.026	-0.032	81.930	0.055	0.055	0.000	0.000	0.000	0.000
373	B	374	LEU	0	-0.054	-0.019	82.540	0.038	0.038	0.000	0.000	0.000	0.000
374	B	375	SER	0	-0.054	-0.033	78.712	0.062	0.062	0.000	0.000	0.000	0.000
375	B	376	ILE	0	-0.024	-0.025	77.458	0.075	0.075	0.000	0.000	0.000	0.000
376	B	377	GLY	0	-0.019	0.008	77.684	0.058	0.058	0.000	0.000	0.000	0.000
377	B	378	PRO	0	-0.045	-0.033	79.156	-0.004	-0.004	0.000	0.000	0.000	0.000
378	B	379	THR	0	-0.018	-0.008	78.102	0.079	0.079	0.000	0.000	0.000	0.000
379	B	380	PHE	0	-0.017	-0.017	75.963	-0.023	-0.023	0.000	0.000	0.000	0.000
380	B	381	GLU	-1	-0.855	-0.906	77.861	3.975	3.975	0.000	0.000	0.000	0.000
381	B	382	ASP	-1	-0.865	-0.919	81.186	3.900	3.900	0.000	0.000	0.000	0.000
382	B	383	PRO	0	-0.019	-0.031	81.829	0.036	0.036	0.000	0.000	0.000	0.000
383	B	384	GLY	0	-0.006	-0.001	81.564	0.014	0.014	0.000	0.000	0.000	0.000
384	B	385	ALA	0	-0.028	0.007	77.688	0.063	0.063	0.000	0.000	0.000	0.000
385	B	386	GLN	0	-0.015	-0.019	75.031	0.025	0.025	0.000	0.000	0.000	0.000
386	B	387	GLU	-1	-0.874	-0.921	70.379	4.730	4.730	0.000	0.000	0.000	0.000
387	B	388	ILE	0	0.012	0.017	72.428	-0.035	-0.035	0.000	0.000	0.000	0.000
388	B	389	THR	0	0.032	0.011	68.178	0.097	0.097	0.000	0.000	0.000	0.000
389	B	390	ILE	0	-0.003	-0.005	64.495	-0.060	-0.060	0.000	0.000	0.000	0.000
390	B	391	TYR	0	-0.047	-0.081	64.104	-0.002	-0.002	0.000	0.000	0.000	0.000
391	B	392	ASN	0	0.001	-0.014	70.693	-0.005	-0.005	0.000	0.000	0.000	0.000
392	B	393	GLY	0	0.035	0.032	72.837	-0.064	-0.064	0.000	0.000	0.000	0.000
393	B	394	ILE	0	-0.040	-0.012	68.942	-0.035	-0.035	0.000	0.000	0.000	0.000
394	B	395	HIS	0	0.022	0.020	71.489	-0.087	-0.087	0.000	0.000	0.000	0.000
395	B	396	SER	0	0.075	0.025	76.321	-0.037	-0.037	0.000	0.000	0.000	0.000
396	B	397	PRO	0	-0.006	0.002	80.064	0.009	0.009	0.000	0.000	0.000	0.000
397	B	398	LYS	1	0.919	0.939	83.084	-3.950	-3.950	0.000	0.000	0.000	0.000
398	B	399	ASN	0	-0.030	0.000	79.956	-0.076	-0.076	0.000	0.000	0.000	0.000
399	B	400	VAL	0	0.033	0.011	82.406	0.043	0.043	0.000	0.000	0.000	0.000
400	B	401	GLU	-1	-0.806	-0.889	83.892	3.753	3.753	0.000	0.000	0.000	0.000
401	B	402	ASN	0	0.010	0.014	78.708	0.047	0.047	0.000	0.000	0.000	0.000
402	B	403	VAL	0	0.054	0.025	78.139	0.039	0.039	0.000	0.000	0.000	0.000
403	B	404	LEU	0	0.001	-0.012	79.921	0.030	0.030	0.000	0.000	0.000	0.000
404	B	405	VAL	0	0.033	0.024	80.293	0.016	0.016	0.000	0.000	0.000	0.000
405	B	406	THR	0	0.026	0.015	75.011	0.036	0.036	0.000	0.000	0.000	0.000
406	B	407	LEU	0	-0.025	-0.015	76.767	0.047	0.047	0.000	0.000	0.000	0.000
407	B	408	ILE	0	-0.061	-0.038	78.367	0.026	0.026	0.000	0.000	0.000	0.000
408	B	409	ASN	0	-0.063	-0.043	77.334	0.020	0.020	0.000	0.000	0.000	0.000
409	B	410	LEU	0	-0.015	0.000	72.039	0.044	0.044	0.000	0.000	0.000	0.000
410	B	411	GLY	0	-0.014	0.010	74.766	0.039	0.039	0.000	0.000	0.000	0.000
411	B	412	LEU	0	-0.050	-0.033	73.271	0.004	0.004	0.000	0.000	0.000	0.000
412	B	413	LEU	0	-0.013	-0.009	77.429	-0.027	-0.027	0.000	0.000	0.000	0.000
413	B	414	ARG	1	0.888	0.952	80.705	-3.980	-3.980	0.000	0.000	0.000	0.000
414	B	415	ALA	0	0.006	-0.012	84.006	-0.038	-0.038	0.000	0.000	0.000	0.000
415	B	416	ASN	0	0.000	0.005	86.436	0.033	0.033	0.000	0.000	0.000	0.000
416	B	417	CYS	0	0.022	0.020	86.276	-0.023	-0.023	0.000	0.000	0.000	0.000
417	B	418	PHE	0	0.035	0.016	89.465	-0.008	-0.008	0.000	0.000	0.000	0.000
418	B	419	PRO	0	0.066	0.032	89.457	-0.032	-0.032	0.000	0.000	0.000	0.000
419	B	420	GLN	0	0.007	0.003	91.877	-0.025	-0.025	0.000	0.000	0.000	0.000
420	B	421	LEU	0	-0.041	-0.022	95.457	-0.026	-0.026	0.000	0.000	0.000	0.000
421	B	422	GLN	0	0.031	0.035	91.902	0.020	0.020	0.000	0.000	0.000	0.000
422	B	423	LEU	0	-0.013	-0.008	92.459	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	424	CYS	0	-0.025	-0.005	87.682	0.019	0.019	0.000	0.000	0.000	0.000
424	B	425	VAL	0	-0.036	-0.021	90.299	-0.043	-0.043	0.000	0.000	0.000	0.000
425	B	426	VAL	0	0.048	0.020	87.801	0.050	0.050	0.000	0.000	0.000	0.000
426	B	427	LYS	1	0.862	0.917	89.356	-3.644	-3.644	0.000	0.000	0.000	0.000
427	B	428	LYS	1	0.944	0.960	91.118	-3.333	-3.333	0.000	0.000	0.000	0.000
428	B	429	THR	0	-0.074	-0.059	88.901	-0.032	-0.032	0.000	0.000	0.000	0.000
429	B	430	THR	0	0.082	0.036	91.303	-0.010	-0.010	0.000	0.000	0.000	0.000
430	B	431	MET	0	-0.025	0.005	86.539	0.023	0.023	0.000	0.000	0.000	0.000
431	B	432	ILE	0	0.067	0.026	83.217	0.018	0.018	0.000	0.000	0.000	0.000
432	B	433	GLN	0	0.010	-0.005	81.198	0.013	0.013	0.000	0.000	0.000	0.000
433	B	434	GLU	-1	-0.812	-0.874	82.262	3.716	3.716	0.000	0.000	0.000	0.000
434	B	435	ILE	0	-0.013	-0.002	84.681	0.007	0.007	0.000	0.000	0.000	0.000
435	B	436	VAL	0	0.000	-0.003	79.328	0.027	0.027	0.000	0.000	0.000	0.000
436	B	437	PRO	0	-0.012	0.006	77.923	0.019	0.019	0.000	0.000	0.000	0.000
437	B	438	PRO	0	-0.017	-0.012	74.509	0.025	0.025	0.000	0.000	0.000	0.000
438	B	439	VAL	0	0.071	0.025	71.255	0.018	0.018	0.000	0.000	0.000	0.000
439	B	440	ASN	0	0.005	0.008	66.431	0.022	0.022	0.000	0.000	0.000	0.000
440	B	441	GLU	-1	-0.849	-0.913	69.691	4.382	4.382	0.000	0.000	0.000	0.000
441	B	442	ARG	1	0.842	0.927	71.609	-4.268	-4.268	0.000	0.000	0.000	0.000
442	B	443	ILE	0	0.041	0.019	67.497	0.016	0.016	0.000	0.000	0.000	0.000
443	B	444	THR	0	-0.038	-0.045	65.765	0.026	0.026	0.000	0.000	0.000	0.000
444	B	445	LYS	1	0.911	0.964	68.005	-4.300	-4.300	0.000	0.000	0.000	0.000
445	B	446	MET	0	-0.053	-0.014	70.334	-0.005	-0.005	0.000	0.000	0.000	0.000
446	B	447	PHE	0	-0.031	-0.009	65.370	0.027	0.027	0.000	0.000	0.000	0.000
447	B	448	PRO	0	0.047	0.035	65.134	0.058	0.058	0.000	0.000	0.000	0.000
448	B	449	ALA	0	-0.038	-0.016	59.826	0.048	0.048	0.000	0.000	0.000	0.000
449	B	450	HIS	0	0.012	0.004	57.089	-0.059	-0.059	0.000	0.000	0.000	0.000
450	B	451	SER	0	0.011	0.010	55.748	-0.032	-0.032	0.000	0.000	0.000	0.000
451	B	452	HIS	0	0.042	0.015	56.119	0.075	0.075	0.000	0.000	0.000	0.000
452	B	453	VAL	0	-0.005	0.000	52.736	0.131	0.131	0.000	0.000	0.000	0.000
453	B	454	LEU	0	-0.007	-0.003	50.495	-0.060	-0.060	0.000	0.000	0.000	0.000
454	B	455	TRP	0	0.012	0.029	44.245	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)