FMO DATABASE

FMODB ID: K9783

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	OptAll
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	-8206663.967401
FMO2-HF: Nuclear repulsion	8022926.097952
FMO2-HF: Total energy	-183737.869449
FMO2-MP2: Total energy	-184275.117726

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.
-129.991	-142.395	47.765	-19.503	-15.858	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 : -0.800 / q_NPA : -0.867

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	0.013	0.012	2.477	-17.282	-12.798	2.345	-3.173	-3.656	0.026
4	B	5	ASN	0	0.007	-0.034	1.747	-50.798	-63.478	29.602	-9.691	-7.231	0.087
5	B	6	GLN	0	-0.038	-0.011	3.538	-14.264	-13.589	0.028	-0.207	-0.496	0.005
6	B	7	LEU	0	0.001	0.006	5.579	-7.295	-7.295	0.000	0.000	0.000	0.000
7	B	8	LEU	0	0.033	0.004	6.379	-6.207	-6.207	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.809	-0.898	7.587	26.084	26.084	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.859	-0.906	9.439	24.290	24.290	0.000	0.000	0.000	0.000
10	B	11	LEU	0	-0.060	-0.042	10.930	-3.364	-3.364	0.000	0.000	0.000	0.000
11	B	12	ALA	0	0.021	0.008	11.904	-2.324	-2.324	0.000	0.000	0.000	0.000
12	B	13	HIS	0	-0.038	-0.032	12.162	-3.549	-3.549	0.000	0.000	0.000	0.000
13	B	14	GLY	0	-0.065	-0.024	15.127	-1.503	-1.503	0.000	0.000	0.000	0.000
14	B	15	ASN	0	-0.028	-0.015	14.520	-0.241	-0.241	0.000	0.000	0.000	0.000
15	B	16	PHE	0	-0.029	-0.017	15.185	-0.895	-0.895	0.000	0.000	0.000	0.000
16	B	17	SER	0	0.016	0.017	14.226	-0.335	-0.335	0.000	0.000	0.000	0.000
17	B	18	HIS	0	-0.033	-0.033	11.313	-2.205	-2.205	0.000	0.000	0.000	0.000
18	B	19	LEU	0	-0.019	0.020	14.027	0.441	0.441	0.000	0.000	0.000	0.000
19	B	20	THR	0	-0.062	-0.052	15.273	-1.584	-1.584	0.000	0.000	0.000	0.000
20	B	21	LEU	0	0.031	0.018	17.067	0.829	0.829	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.028	-0.007	19.618	-0.321	-0.321	0.000	0.000	0.000	0.000
22	B	23	LEU	0	0.065	0.039	16.772	0.106	0.106	0.000	0.000	0.000	0.000
23	B	24	SER	0	-0.067	-0.035	19.241	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	25	GLN	0	-0.067	-0.040	18.710	-0.263	-0.263	0.000	0.000	0.000	0.000
25	B	26	ASN	0	0.024	-0.002	14.314	-0.458	-0.458	0.000	0.000	0.000	0.000
26	B	27	GLY	0	0.061	0.040	13.944	1.376	1.376	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.896	0.951	12.564	-16.738	-16.738	0.000	0.000	0.000	0.000
28	B	29	GLU	-1	-0.813	-0.922	9.664	22.931	22.931	0.000	0.000	0.000	0.000
29	B	30	ILE	0	0.022	0.012	9.519	3.183	3.183	0.000	0.000	0.000	0.000
30	B	31	ALA	0	0.020	0.017	11.429	1.172	1.172	0.000	0.000	0.000	0.000
31	B	32	ILE	0	-0.092	-0.060	5.760	0.545	0.545	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.020	0.004	6.618	3.739	3.739	0.000	0.000	0.000	0.000
33	B	34	GLN	0	-0.051	-0.009	8.242	1.948	1.948	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.918	0.950	7.596	-29.928	-29.928	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.064	-0.041	1.713	-17.352	-22.328	15.791	-6.428	-4.387	0.055
36	B	37	LEU	0	0.026	0.000	6.880	-0.790	-0.790	0.000	0.000	0.000	0.000
37	B	38	THR	0	-0.022	-0.010	8.820	-3.128	-3.128	0.000	0.000	0.000	0.000
38	B	39	GLY	0	-0.048	-0.007	9.939	-2.360	-2.360	0.000	0.000	0.000	0.000
39	B	40	PHE	0	-0.079	-0.031	5.768	0.220	0.220	0.000	0.000	0.000	0.000
40	B	41	ASP	-1	-0.790	-0.896	11.333	17.096	17.096	0.000	0.000	0.000	0.000
41	B	42	ASP	-1	-0.799	-0.881	13.811	21.417	21.417	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.895	0.931	15.368	-16.207	-16.207	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.020	0.003	12.375	0.917	0.917	0.000	0.000	0.000	0.000
44	B	45	LEU	0	0.018	0.023	10.275	1.782	1.782	0.000	0.000	0.000	0.000
45	B	46	GLU	-1	-0.902	-0.968	11.680	19.012	19.012	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.036	-0.024	13.875	0.066	0.066	0.000	0.000	0.000	0.000
47	B	48	PHE	0	-0.020	-0.010	4.755	-0.133	-0.040	-0.001	-0.004	-0.088	0.000
48	B	49	VAL	0	-0.009	-0.013	10.217	1.014	1.014	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.994	-1.012	11.378	16.717	16.717	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.072	-0.032	12.052	-1.811	-1.811	0.000	0.000	0.000	0.000
51	B	52	HIS	0	0.004	0.013	6.893	4.330	4.330	0.000	0.000	0.000	0.000
52	B	53	PRO	0	0.023	0.009	9.411	-2.950	-2.950	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.007	-0.015	11.881	0.952	0.952	0.000	0.000	0.000	0.000
54	B	55	MET	0	0.005	0.015	12.036	-1.227	-1.227	0.000	0.000	0.000	0.000
55	B	56	PRO	0	-0.036	-0.011	14.707	-1.273	-1.273	0.000	0.000	0.000	0.000
56	B	57	ASN	0	-0.018	-0.008	18.337	0.906	0.906	0.000	0.000	0.000	0.000
57	B	58	ASP	-1	-0.858	-0.941	20.031	13.088	13.088	0.000	0.000	0.000	0.000
58	B	59	THR	0	0.037	0.030	19.842	0.639	0.639	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.895	0.936	20.321	-11.449	-11.449	0.000	0.000	0.000	0.000
60	B	61	PHE	0	0.048	0.001	15.256	0.286	0.286	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.952	0.991	15.650	-17.411	-17.411	0.000	0.000	0.000	0.000
62	B	63	ILE	0	0.041	0.021	15.756	1.046	1.046	0.000	0.000	0.000	0.000
63	B	64	MET	0	-0.070	-0.029	16.743	0.459	0.459	0.000	0.000	0.000	0.000
64	B	65	CYS	0	-0.003	-0.004	12.365	0.515	0.515	0.000	0.000	0.000	0.000
65	B	66	THR	0	0.016	0.014	12.925	1.310	1.310	0.000	0.000	0.000	0.000
66	B	67	SER	0	0.046	0.029	14.218	0.569	0.569	0.000	0.000	0.000	0.000
67	B	68	PHE	0	-0.033	-0.021	12.017	-0.224	-0.224	0.000	0.000	0.000	0.000
68	B	69	LEU	0	-0.002	-0.005	7.686	0.616	0.616	0.000	0.000	0.000	0.000
69	B	70	ASN	0	0.025	-0.001	11.715	1.974	1.974	0.000	0.000	0.000	0.000
70	B	71	TYR	0	-0.033	-0.025	14.762	-0.730	-0.730	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.029	-0.030	11.274	-0.449	-0.449	0.000	0.000	0.000	0.000
72	B	73	ARG	1	0.721	0.820	12.235	-20.607	-20.607	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.791	-0.861	13.543	18.354	18.354	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.052	-0.017	15.773	-1.411	-1.411	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.750	-0.886	18.429	14.054	14.054	0.000	0.000	0.000	0.000
76	B	77	PRO	0	-0.031	-0.035	18.110	-0.708	-0.708	0.000	0.000	0.000	0.000
77	B	78	TRP	0	-0.080	-0.016	20.985	-0.611	-0.611	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.050	-0.024	24.176	-0.766	-0.766	0.000	0.000	0.000	0.000
79	B	80	ALA	0	0.051	0.018	24.282	0.280	0.280	0.000	0.000	0.000	0.000
80	B	81	TRP	0	-0.020	-0.018	25.338	-0.043	-0.043	0.000	0.000	0.000	0.000
81	B	82	SER	0	0.002	0.000	24.988	-0.287	-0.287	0.000	0.000	0.000	0.000
82	B	83	SER	0	0.040	0.032	21.250	0.277	0.277	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.063	-0.041	22.682	0.287	0.287	0.000	0.000	0.000	0.000
84	B	85	ASP	-1	-0.911	-0.951	24.568	12.155	12.155	0.000	0.000	0.000	0.000
85	B	86	LEU	0	0.090	0.048	18.699	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	87	ILE	0	-0.025	-0.002	20.710	0.329	0.329	0.000	0.000	0.000	0.000
87	B	88	PHE	0	-0.035	-0.039	22.257	-0.233	-0.233	0.000	0.000	0.000	0.000
88	B	89	GLU	-1	-0.921	-0.956	21.865	14.052	14.052	0.000	0.000	0.000	0.000
89	B	90	PHE	0	0.054	0.026	17.125	-0.033	-0.033	0.000	0.000	0.000	0.000
90	B	91	TYR	0	-0.018	-0.039	20.395	-0.365	-0.365	0.000	0.000	0.000	0.000
91	B	92	GLN	0	-0.003	-0.008	23.334	-0.471	-0.471	0.000	0.000	0.000	0.000
92	B	93	CYS	0	-0.016	-0.002	20.504	-0.316	-0.316	0.000	0.000	0.000	0.000
93	B	94	LEU	0	0.014	0.018	20.014	-0.134	-0.134	0.000	0.000	0.000	0.000
94	B	95	ILE	0	-0.032	-0.019	21.995	-0.391	-0.391	0.000	0.000	0.000	0.000
95	B	96	ASN	0	-0.076	-0.049	24.771	-0.144	-0.144	0.000	0.000	0.000	0.000
96	B	97	CYS	0	0.026	0.024	21.464	-0.094	-0.094	0.000	0.000	0.000	0.000
97	B	98	LEU	0	-0.024	-0.006	24.111	-0.331	-0.331	0.000	0.000	0.000	0.000
98	B	99	ILE	0	-0.028	-0.011	26.789	-0.528	-0.528	0.000	0.000	0.000	0.000
99	B	100	ASN	0	0.018	0.004	27.319	-0.742	-0.742	0.000	0.000	0.000	0.000
100	B	101	ASP	-1	-0.794	-0.898	28.549	9.776	9.776	0.000	0.000	0.000	0.000
101	B	102	ASN	0	-0.046	-0.022	29.107	-0.080	-0.080	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.044	0.036	24.300	0.173	0.173	0.000	0.000	0.000	0.000
103	B	104	PRO	0	0.013	0.011	20.457	-0.188	-0.188	0.000	0.000	0.000	0.000
104	B	105	HIS	1	0.865	0.923	17.513	-16.313	-16.313	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.033	0.022	22.111	0.025	0.025	0.000	0.000	0.000	0.000
106	B	107	GLU	-1	-0.793	-0.884	24.708	10.614	10.614	0.000	0.000	0.000	0.000
107	B	108	MET	0	0.017	0.007	20.147	-0.537	-0.537	0.000	0.000	0.000	0.000
108	B	109	LEU	0	0.020	0.020	19.430	0.322	0.322	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.028	-0.009	22.433	-0.111	-0.111	0.000	0.000	0.000	0.000
110	B	111	PRO	0	0.006	0.001	23.748	-0.252	-0.252	0.000	0.000	0.000	0.000
111	B	112	VAL	0	0.017	0.032	19.283	-0.180	-0.180	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.057	0.023	22.389	-0.161	-0.161	0.000	0.000	0.000	0.000
113	B	114	THR	0	-0.066	-0.016	24.887	-0.382	-0.382	0.000	0.000	0.000	0.000
114	B	115	ARG	1	0.849	0.906	18.112	-16.166	-16.166	0.000	0.000	0.000	0.000
115	B	116	GLU	-1	-0.721	-0.844	20.872	15.018	15.018	0.000	0.000	0.000	0.000
116	B	117	THR	0	-0.011	-0.010	24.259	-0.307	-0.307	0.000	0.000	0.000	0.000
117	B	118	GLU	-1	-0.814	-0.877	27.934	9.634	9.634	0.000	0.000	0.000	0.000
118	B	119	PHE	0	0.007	0.014	23.612	-0.343	-0.343	0.000	0.000	0.000	0.000
119	B	120	ILE	0	0.038	0.015	24.864	-0.304	-0.304	0.000	0.000	0.000	0.000
120	B	121	ILE	0	-0.012	-0.002	27.538	-0.359	-0.359	0.000	0.000	0.000	0.000
121	B	122	ASN	0	-0.060	-0.033	30.112	-0.609	-0.609	0.000	0.000	0.000	0.000
122	B	123	LEU	0	-0.001	0.018	25.759	-0.302	-0.302	0.000	0.000	0.000	0.000
123	B	124	ALA	0	0.026	0.003	29.688	-0.232	-0.232	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.019	0.008	31.901	-0.293	-0.293	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.955	0.990	31.206	-10.479	-10.479	0.000	0.000	0.000	0.000
126	B	127	LEU	0	0.018	0.006	29.220	-0.260	-0.260	0.000	0.000	0.000	0.000
127	B	128	ASP	-1	-0.729	-0.877	33.793	8.914	8.914	0.000	0.000	0.000	0.000
128	B	129	SER	0	-0.112	-0.071	36.915	-0.353	-0.353	0.000	0.000	0.000	0.000
129	B	130	PHE	0	-0.036	-0.012	36.497	-0.200	-0.200	0.000	0.000	0.000	0.000
130	B	131	HIS	0	-0.017	-0.014	37.596	-0.123	-0.123	0.000	0.000	0.000	0.000
131	B	132	LEU	0	0.027	0.019	38.625	0.043	0.043	0.000	0.000	0.000	0.000
132	B	133	GLN	0	-0.028	-0.014	37.994	-0.169	-0.169	0.000	0.000	0.000	0.000
133	B	134	LEU	0	-0.057	-0.028	33.419	0.075	0.075	0.000	0.000	0.000	0.000
134	B	135	HIS	0	-0.016	0.003	36.061	0.138	0.138	0.000	0.000	0.000	0.000
135	B	136	THR	0	0.026	0.027	35.113	0.148	0.148	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.942	0.966	36.065	-8.992	-8.992	0.000	0.000	0.000	0.000
137	B	138	SER	0	0.035	0.013	38.411	0.232	0.232	0.000	0.000	0.000	0.000
138	B	139	HIS	0	-0.065	-0.053	38.427	0.195	0.195	0.000	0.000	0.000	0.000
139	B	140	GLN	0	0.010	0.023	33.348	-0.173	-0.173	0.000	0.000	0.000	0.000
140	B	141	PHE	0	0.023	-0.003	30.534	0.162	0.162	0.000	0.000	0.000	0.000
141	B	142	LEU	0	0.015	0.000	32.878	0.191	0.191	0.000	0.000	0.000	0.000
142	B	143	SER	0	-0.006	0.022	35.195	0.005	0.005	0.000	0.000	0.000	0.000
143	B	144	HIS	0	0.029	0.032	28.020	-0.334	-0.334	0.000	0.000	0.000	0.000
144	B	145	ILE	0	0.027	0.009	28.614	0.099	0.099	0.000	0.000	0.000	0.000
145	B	146	SER	0	-0.015	-0.025	31.947	-0.039	-0.039	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.026	-0.027	33.979	-0.156	-0.156	0.000	0.000	0.000	0.000
147	B	148	ILE	0	-0.039	-0.018	27.681	-0.066	-0.066	0.000	0.000	0.000	0.000
148	B	149	LEU	0	0.034	0.015	30.481	-0.024	-0.024	0.000	0.000	0.000	0.000
149	B	150	SER	0	-0.049	-0.027	32.875	-0.187	-0.187	0.000	0.000	0.000	0.000
150	B	151	ARG	1	0.944	0.976	31.373	-10.035	-10.035	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.044	0.036	29.401	-0.078	-0.078	0.000	0.000	0.000	0.000
152	B	153	PHE	0	0.035	0.025	32.388	-0.135	-0.135	0.000	0.000	0.000	0.000
153	B	154	ASN	0	-0.001	-0.013	35.937	-0.341	-0.341	0.000	0.000	0.000	0.000
154	B	155	SER	0	-0.059	-0.031	32.744	-0.064	-0.064	0.000	0.000	0.000	0.000
155	B	156	ILE	0	0.015	0.025	33.916	-0.024	-0.024	0.000	0.000	0.000	0.000
156	B	157	LYS	1	0.880	0.919	35.611	-9.155	-9.155	0.000	0.000	0.000	0.000
157	B	158	PRO	0	0.056	0.037	38.190	0.211	0.211	0.000	0.000	0.000	0.000
158	B	159	PRO	0	-0.007	-0.011	40.009	0.085	0.085	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.820	0.920	30.320	-9.821	-9.821	0.000	0.000	0.000	0.000
160	B	161	GLY	0	0.022	0.011	36.907	-0.021	-0.021	0.000	0.000	0.000	0.000
161	B	162	ASN	0	-0.002	-0.009	34.694	0.540	0.540	0.000	0.000	0.000	0.000
162	B	163	ALA	0	0.025	0.014	37.060	-0.179	-0.179	0.000	0.000	0.000	0.000
163	B	164	SER	0	-0.008	0.002	39.062	-0.231	-0.231	0.000	0.000	0.000	0.000
164	B	165	SER	0	0.036	0.004	39.937	0.108	0.108	0.000	0.000	0.000	0.000
165	B	166	THR	0	-0.012	0.006	38.318	-0.110	-0.110	0.000	0.000	0.000	0.000
166	B	167	ASN	0	-0.024	-0.010	34.034	-0.103	-0.103	0.000	0.000	0.000	0.000
167	B	168	ILE	0	0.035	0.024	35.665	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	169	PRO	0	0.006	-0.002	32.586	0.242	0.242	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.044	0.010	30.005	-0.195	-0.195	0.000	0.000	0.000	0.000
170	B	171	LYS	1	0.786	0.866	30.016	-10.231	-10.231	0.000	0.000	0.000	0.000
171	B	172	GLN	0	-0.020	-0.024	32.263	-0.257	-0.257	0.000	0.000	0.000	0.000
172	B	173	ARG	1	0.885	0.935	28.800	-10.488	-10.488	0.000	0.000	0.000	0.000
173	B	174	ILE	0	0.008	0.015	29.878	-0.065	-0.065	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.009	0.010	34.014	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	176	LEU	0	-0.016	-0.001	36.793	-0.063	-0.063	0.000	0.000	0.000	0.000
176	B	177	TYR	0	0.009	-0.027	30.749	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	178	LEU	0	-0.019	0.003	32.622	0.015	0.015	0.000	0.000	0.000	0.000
178	B	179	VAL	0	-0.014	-0.006	35.335	-0.051	-0.051	0.000	0.000	0.000	0.000
179	B	180	ASN	0	-0.040	-0.040	38.643	-0.212	-0.212	0.000	0.000	0.000	0.000
180	B	181	LYS	1	0.840	0.919	32.987	-9.583	-9.583	0.000	0.000	0.000	0.000
181	B	182	LEU	0	-0.017	0.008	36.305	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	183	ASN	0	0.055	-0.002	37.505	-0.069	-0.069	0.000	0.000	0.000	0.000
183	B	184	ASN	0	-0.062	-0.053	38.528	-0.285	-0.285	0.000	0.000	0.000	0.000
184	B	185	ILE	0	-0.017	0.004	34.106	-0.086	-0.086	0.000	0.000	0.000	0.000
185	B	186	TYR	0	0.016	-0.014	38.593	-0.105	-0.105	0.000	0.000	0.000	0.000
186	B	187	PHE	0	-0.050	-0.040	41.761	-0.218	-0.218	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.823	0.942	38.134	-8.407	-8.407	0.000	0.000	0.000	0.000
188	B	189	ILE	0	0.016	0.008	38.370	-0.029	-0.029	0.000	0.000	0.000	0.000
189	B	190	GLU	-1	-0.854	-0.912	42.347	6.977	6.977	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.055	-0.023	44.175	-0.147	-0.147	0.000	0.000	0.000	0.000
191	B	192	PRO	0	0.086	0.040	45.256	0.106	0.106	0.000	0.000	0.000	0.000
192	B	193	GLN	0	0.013	-0.006	46.398	0.122	0.122	0.000	0.000	0.000	0.000
193	B	194	LEU	0	0.003	0.023	42.237	-0.075	-0.075	0.000	0.000	0.000	0.000
194	B	195	CYS	0	-0.043	-0.009	44.033	0.124	0.124	0.000	0.000	0.000	0.000
195	B	196	SER	0	-0.057	-0.024	45.065	0.008	0.008	0.000	0.000	0.000	0.000
196	B	197	ASN	0	0.032	-0.001	43.281	-0.157	-0.157	0.000	0.000	0.000	0.000
197	B	198	ILE	0	0.002	0.007	40.435	0.025	0.025	0.000	0.000	0.000	0.000
198	B	199	PHE	0	0.021	-0.001	43.472	0.033	0.033	0.000	0.000	0.000	0.000
199	B	200	LYS	1	0.872	0.933	46.284	-6.835	-6.835	0.000	0.000	0.000	0.000
200	B	201	ASN	0	0.003	0.016	42.922	-0.200	-0.200	0.000	0.000	0.000	0.000
201	B	202	PHE	0	0.016	-0.001	41.449	0.074	0.074	0.000	0.000	0.000	0.000
202	B	203	GLN	0	0.051	0.028	43.476	0.069	0.069	0.000	0.000	0.000	0.000
203	B	204	PRO	0	-0.014	-0.013	45.189	0.052	0.052	0.000	0.000	0.000	0.000
204	B	205	LYS	1	0.775	0.901	38.365	-8.153	-8.153	0.000	0.000	0.000	0.000
205	B	206	SER	0	0.017	0.021	40.448	0.208	0.208	0.000	0.000	0.000	0.000
206	B	207	MET	0	-0.019	-0.015	39.038	-0.004	-0.004	0.000	0.000	0.000	0.000
207	B	208	LEU	0	-0.048	0.000	40.401	-0.076	-0.076	0.000	0.000	0.000	0.000
208	B	209	ALA	0	0.025	0.026	43.865	-0.083	-0.083	0.000	0.000	0.000	0.000
209	B	210	HIS	0	-0.038	-0.040	47.323	-0.165	-0.165	0.000	0.000	0.000	0.000
210	B	211	PHE	0	-0.028	-0.013	45.495	0.158	0.158	0.000	0.000	0.000	0.000
211	B	212	ASN	0	-0.022	-0.035	45.846	0.099	0.099	0.000	0.000	0.000	0.000
212	B	213	GLU	-1	-0.801	-0.895	43.609	7.070	7.070	0.000	0.000	0.000	0.000
213	B	214	TYR	0	-0.025	-0.010	39.087	0.275	0.275	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.003	-0.015	36.358	0.035	0.035	0.000	0.000	0.000	0.000
215	B	216	LEU	0	0.048	0.023	41.007	-0.041	-0.041	0.000	0.000	0.000	0.000
216	B	217	ASP	-1	-0.830	-0.910	38.907	8.052	8.052	0.000	0.000	0.000	0.000
217	B	218	GLN	0	0.024	-0.001	36.718	-0.082	-0.082	0.000	0.000	0.000	0.000
218	B	219	GLN	0	-0.010	0.000	41.233	-0.232	-0.232	0.000	0.000	0.000	0.000
219	B	220	ILE	0	-0.045	-0.020	44.870	-0.144	-0.144	0.000	0.000	0.000	0.000
220	B	221	GLU	-1	-0.868	-0.928	39.706	8.036	8.036	0.000	0.000	0.000	0.000
221	B	222	TYR	0	0.042	0.021	43.470	-0.069	-0.069	0.000	0.000	0.000	0.000
222	B	223	ARG	1	0.806	0.886	44.810	-6.367	-6.367	0.000	0.000	0.000	0.000
223	B	224	TYR	0	-0.059	-0.032	45.707	-0.120	-0.120	0.000	0.000	0.000	0.000
224	B	225	LEU	0	-0.012	-0.009	41.941	-0.127	-0.127	0.000	0.000	0.000	0.000
225	B	226	LEU	0	0.004	0.013	46.631	-0.097	-0.097	0.000	0.000	0.000	0.000
226	B	227	GLY	0	0.012	0.002	49.162	-0.140	-0.140	0.000	0.000	0.000	0.000
227	B	228	ARG	1	0.924	0.953	45.839	-6.932	-6.932	0.000	0.000	0.000	0.000
228	B	229	TYR	0	0.032	0.027	48.858	-0.092	-0.092	0.000	0.000	0.000	0.000
229	B	230	TYR	0	0.003	-0.003	50.829	-0.087	-0.087	0.000	0.000	0.000	0.000
230	B	231	LEU	0	-0.018	-0.014	54.234	-0.120	-0.120	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.008	0.002	50.016	-0.101	-0.101	0.000	0.000	0.000	0.000
232	B	233	ASN	0	-0.066	-0.026	52.542	-0.049	-0.049	0.000	0.000	0.000	0.000
233	B	234	SER	0	0.031	0.003	56.395	-0.116	-0.116	0.000	0.000	0.000	0.000
234	B	235	GLN	0	0.019	0.029	57.336	-0.106	-0.106	0.000	0.000	0.000	0.000
235	B	236	VAL	0	0.007	-0.012	58.687	0.063	0.063	0.000	0.000	0.000	0.000
236	B	237	HIS	0	-0.031	-0.029	59.664	0.073	0.073	0.000	0.000	0.000	0.000
237	B	238	ASN	0	0.051	0.011	56.619	0.015	0.015	0.000	0.000	0.000	0.000
238	B	239	ALA	0	-0.009	0.003	55.025	0.102	0.102	0.000	0.000	0.000	0.000
239	B	240	PHE	0	-0.015	-0.012	55.412	0.066	0.066	0.000	0.000	0.000	0.000
240	B	241	VAL	0	-0.001	0.001	56.364	0.045	0.045	0.000	0.000	0.000	0.000
241	B	242	GLN	0	0.059	0.043	51.812	0.140	0.140	0.000	0.000	0.000	0.000
242	B	243	PHE	0	0.029	0.001	51.204	0.094	0.094	0.000	0.000	0.000	0.000
243	B	244	ASN	0	-0.041	-0.019	53.849	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	245	GLU	-1	-0.851	-0.921	52.855	5.931	5.931	0.000	0.000	0.000	0.000
245	B	246	ALA	0	-0.008	0.012	49.466	0.081	0.081	0.000	0.000	0.000	0.000
246	B	247	PHE	0	0.014	-0.010	50.341	0.079	0.079	0.000	0.000	0.000	0.000
247	B	248	GLN	0	-0.008	-0.007	52.616	0.004	0.004	0.000	0.000	0.000	0.000
248	B	249	SER	0	0.016	-0.004	48.980	0.023	0.023	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.066	-0.025	46.898	0.112	0.112	0.000	0.000	0.000	0.000
250	B	251	LEU	0	-0.037	-0.021	49.513	0.020	0.020	0.000	0.000	0.000	0.000
251	B	252	ASN	0	-0.039	-0.018	50.106	-0.061	-0.061	0.000	0.000	0.000	0.000
252	B	253	LEU	0	-0.001	0.014	44.215	0.063	0.063	0.000	0.000	0.000	0.000
253	B	254	PRO	0	0.030	0.012	47.917	0.018	0.018	0.000	0.000	0.000	0.000
254	B	255	LEU	0	0.026	0.015	41.911	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	256	THR	0	-0.002	0.008	45.530	0.048	0.048	0.000	0.000	0.000	0.000
256	B	257	ASN	0	0.022	0.006	39.457	-0.026	-0.026	0.000	0.000	0.000	0.000
257	B	258	GLN	0	0.112	0.042	43.127	-0.124	-0.124	0.000	0.000	0.000	0.000
258	B	259	ALA	0	-0.057	-0.014	40.420	-0.054	-0.054	0.000	0.000	0.000	0.000
259	B	260	ILE	0	0.047	0.025	42.517	-0.038	-0.038	0.000	0.000	0.000	0.000
260	B	261	THR	0	0.055	0.016	45.319	-0.082	-0.082	0.000	0.000	0.000	0.000
261	B	262	ARG	1	0.951	0.955	41.972	-7.467	-7.467	0.000	0.000	0.000	0.000
262	B	263	ASN	0	0.036	0.028	42.182	-0.027	-0.027	0.000	0.000	0.000	0.000
263	B	264	GLY	0	0.062	0.031	46.417	-0.087	-0.087	0.000	0.000	0.000	0.000
264	B	265	THR	0	-0.052	-0.045	49.526	-0.078	-0.078	0.000	0.000	0.000	0.000
265	B	266	ARG	1	0.885	0.933	43.002	-7.435	-7.435	0.000	0.000	0.000	0.000
266	B	267	ILE	0	0.039	0.034	48.252	-0.072	-0.072	0.000	0.000	0.000	0.000
267	B	268	LEU	0	0.006	0.004	51.160	-0.137	-0.137	0.000	0.000	0.000	0.000
268	B	269	ASN	0	-0.047	-0.027	51.977	-0.041	-0.041	0.000	0.000	0.000	0.000
269	B	270	TYR	0	0.016	0.014	50.183	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	271	MET	0	-0.026	0.009	54.808	-0.156	-0.156	0.000	0.000	0.000	0.000
271	B	272	ILE	0	-0.021	-0.005	56.824	-0.122	-0.122	0.000	0.000	0.000	0.000
272	B	273	PRO	0	0.004	0.004	57.745	-0.115	-0.115	0.000	0.000	0.000	0.000
273	B	274	THR	0	-0.004	-0.022	57.399	-0.080	-0.080	0.000	0.000	0.000	0.000
274	B	275	GLY	0	0.021	-0.003	60.109	-0.073	-0.073	0.000	0.000	0.000	0.000
275	B	276	LEU	0	-0.012	0.001	62.424	-0.102	-0.102	0.000	0.000	0.000	0.000
276	B	277	ILE	0	0.005	0.008	61.844	-0.101	-0.101	0.000	0.000	0.000	0.000
277	B	278	LEU	0	-0.021	0.003	61.992	-0.077	-0.077	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.009	0.009	66.138	-0.070	-0.070	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.814	0.889	64.584	-4.972	-4.972	0.000	0.000	0.000	0.000
280	B	281	MET	0	-0.017	0.006	64.916	0.079	0.079	0.000	0.000	0.000	0.000
281	B	282	VAL	0	0.020	0.011	60.719	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	283	LYS	1	0.961	0.972	63.854	-4.860	-4.860	0.000	0.000	0.000	0.000
283	B	284	TRP	0	0.095	0.025	61.503	0.034	0.034	0.000	0.000	0.000	0.000
284	B	285	GLY	0	-0.023	0.004	61.401	0.055	0.055	0.000	0.000	0.000	0.000
285	B	286	PRO	0	0.036	-0.003	59.171	0.046	0.046	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.002	0.005	56.997	0.101	0.101	0.000	0.000	0.000	0.000
287	B	288	ARG	1	0.913	0.968	57.031	-5.067	-5.067	0.000	0.000	0.000	0.000
288	B	289	PRO	0	0.018	0.018	53.609	0.032	0.032	0.000	0.000	0.000	0.000
289	B	290	PHE	0	-0.007	0.002	50.415	0.139	0.139	0.000	0.000	0.000	0.000
290	B	291	LEU	0	-0.050	-0.013	53.227	0.074	0.074	0.000	0.000	0.000	0.000
291	B	292	SER	0	0.021	0.007	54.983	-0.038	-0.038	0.000	0.000	0.000	0.000
292	B	293	GLN	0	0.018	-0.016	56.623	-0.010	-0.010	0.000	0.000	0.000	0.000
293	B	294	GLU	-1	-0.744	-0.853	57.804	5.572	5.572	0.000	0.000	0.000	0.000
294	B	295	THR	0	-0.064	-0.035	56.354	-0.027	-0.027	0.000	0.000	0.000	0.000
295	B	296	ILE	0	-0.023	-0.016	59.104	-0.058	-0.058	0.000	0.000	0.000	0.000
296	B	297	ASP	-1	-0.810	-0.874	61.708	4.972	4.972	0.000	0.000	0.000	0.000
297	B	298	ASN	0	-0.018	-0.024	60.283	-0.169	-0.169	0.000	0.000	0.000	0.000
298	B	299	TRP	0	0.022	-0.005	57.960	-0.082	-0.082	0.000	0.000	0.000	0.000
299	B	300	SER	0	-0.041	-0.035	63.552	-0.089	-0.089	0.000	0.000	0.000	0.000
300	B	301	VAL	0	-0.006	0.001	66.546	-0.096	-0.096	0.000	0.000	0.000	0.000
301	B	302	LEU	0	0.015	0.024	64.307	-0.082	-0.082	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.027	-0.005	63.623	-0.065	-0.065	0.000	0.000	0.000	0.000
303	B	304	LYS	1	0.864	0.937	68.680	-4.438	-4.438	0.000	0.000	0.000	0.000
304	B	305	HIS	0	0.070	0.040	70.070	-0.143	-0.143	0.000	0.000	0.000	0.000
305	B	306	VAL	0	0.072	0.042	68.577	-0.066	-0.066	0.000	0.000	0.000	0.000
306	B	307	ARG	1	0.878	0.954	71.870	-4.431	-4.431	0.000	0.000	0.000	0.000
307	B	308	TYR	0	-0.029	-0.027	73.817	-0.051	-0.051	0.000	0.000	0.000	0.000
308	B	309	GLY	0	0.017	0.027	75.710	-0.051	-0.051	0.000	0.000	0.000	0.000
309	B	310	ASN	0	0.002	0.000	74.688	-0.061	-0.061	0.000	0.000	0.000	0.000
310	B	311	ILE	0	0.029	0.013	73.608	0.084	0.084	0.000	0.000	0.000	0.000
311	B	312	GLN	0	0.059	0.039	72.850	0.068	0.068	0.000	0.000	0.000	0.000
312	B	313	GLY	0	-0.011	-0.017	72.439	0.059	0.059	0.000	0.000	0.000	0.000
313	B	314	VAL	0	-0.036	-0.022	68.097	0.087	0.087	0.000	0.000	0.000	0.000
314	B	315	SER	0	0.010	-0.008	68.152	0.106	0.106	0.000	0.000	0.000	0.000
315	B	316	LEU	0	0.000	-0.004	68.236	0.077	0.077	0.000	0.000	0.000	0.000
316	B	317	TRP	0	-0.019	0.000	61.260	0.072	0.072	0.000	0.000	0.000	0.000
317	B	318	LEU	0	-0.034	-0.021	63.318	0.108	0.108	0.000	0.000	0.000	0.000
318	B	319	ARG	1	0.872	0.920	63.398	-4.685	-4.685	0.000	0.000	0.000	0.000
319	B	320	GLN	0	-0.044	-0.017	64.034	0.055	0.055	0.000	0.000	0.000	0.000
320	B	321	ASN	0	-0.029	-0.009	60.375	0.172	0.172	0.000	0.000	0.000	0.000
321	B	322	GLU	-1	-0.735	-0.810	59.153	5.429	5.429	0.000	0.000	0.000	0.000
322	B	323	ARG	1	0.907	0.927	56.071	-5.540	-5.540	0.000	0.000	0.000	0.000
323	B	324	HIS	0	0.057	0.026	54.311	0.189	0.189	0.000	0.000	0.000	0.000
324	B	325	LEU	0	-0.024	-0.015	54.513	0.100	0.100	0.000	0.000	0.000	0.000
325	B	326	CYS	0	-0.060	-0.031	55.637	0.008	0.008	0.000	0.000	0.000	0.000
326	B	327	ALA	0	0.013	0.012	50.749	0.075	0.075	0.000	0.000	0.000	0.000
327	B	328	ARG	1	0.876	0.944	50.593	-6.065	-6.065	0.000	0.000	0.000	0.000
328	B	329	GLN	0	0.001	0.006	50.548	0.044	0.044	0.000	0.000	0.000	0.000
329	B	330	LEU	0	-0.007	0.002	54.704	-0.089	-0.089	0.000	0.000	0.000	0.000
330	B	331	LEU	0	-0.041	-0.009	57.482	-0.093	-0.093	0.000	0.000	0.000	0.000
331	B	332	ILE	0	0.087	0.033	58.778	-0.097	-0.097	0.000	0.000	0.000	0.000
332	B	333	VAL	0	0.035	0.018	58.673	-0.102	-0.102	0.000	0.000	0.000	0.000
333	B	334	LEU	0	-0.025	-0.020	60.337	-0.085	-0.085	0.000	0.000	0.000	0.000
334	B	335	LEU	0	0.001	-0.005	63.365	-0.091	-0.091	0.000	0.000	0.000	0.000
335	B	336	GLU	-1	-0.865	-0.921	64.231	5.012	5.012	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.826	0.914	63.481	-5.179	-5.179	0.000	0.000	0.000	0.000
337	B	338	LEU	0	0.008	0.003	65.049	-0.067	-0.067	0.000	0.000	0.000	0.000
338	B	339	PRO	0	0.014	0.026	68.308	-0.083	-0.083	0.000	0.000	0.000	0.000
339	B	340	MET	0	0.064	0.042	71.282	-0.089	-0.089	0.000	0.000	0.000	0.000
340	B	341	VAL	0	-0.012	0.002	68.925	-0.075	-0.075	0.000	0.000	0.000	0.000
341	B	342	THR	0	-0.038	-0.023	71.470	-0.050	-0.050	0.000	0.000	0.000	0.000
342	B	343	TYR	0	0.045	-0.013	73.936	-0.085	-0.085	0.000	0.000	0.000	0.000
343	B	344	ARG	1	0.859	0.938	75.404	-4.374	-4.374	0.000	0.000	0.000	0.000
344	B	345	ASN	0	-0.043	-0.031	73.288	-0.082	-0.082	0.000	0.000	0.000	0.000
345	B	346	LEU	0	0.024	0.027	77.600	-0.056	-0.056	0.000	0.000	0.000	0.000
346	B	347	ILE	0	0.025	0.012	79.975	-0.062	-0.062	0.000	0.000	0.000	0.000
347	B	348	LYS	1	0.866	0.933	79.280	-4.134	-4.134	0.000	0.000	0.000	0.000
348	B	349	THR	0	-0.043	-0.019	80.890	-0.045	-0.045	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.002	0.007	83.489	-0.050	-0.050	0.000	0.000	0.000	0.000
350	B	351	ILE	0	0.018	-0.002	84.332	-0.053	-0.053	0.000	0.000	0.000	0.000
351	B	352	LYS	1	0.811	0.913	84.651	-3.811	-3.811	0.000	0.000	0.000	0.000
352	B	353	SER	0	0.009	-0.006	87.215	-0.022	-0.022	0.000	0.000	0.000	0.000
353	B	354	TRP	0	-0.019	-0.024	89.836	-0.043	-0.043	0.000	0.000	0.000	0.000
354	B	355	THR	0	-0.088	-0.063	89.438	-0.037	-0.037	0.000	0.000	0.000	0.000
355	B	356	THR	0	-0.100	-0.061	88.483	-0.015	-0.015	0.000	0.000	0.000	0.000
356	B	357	GLU	-1	-0.776	-0.845	88.821	3.663	3.663	0.000	0.000	0.000	0.000
357	B	358	TRP	0	0.001	-0.003	92.309	-0.030	-0.030	0.000	0.000	0.000	0.000
358	B	359	GLY	0	0.038	0.036	94.732	-0.038	-0.038	0.000	0.000	0.000	0.000
359	B	360	GLN	0	0.007	0.007	94.772	-0.028	-0.028	0.000	0.000	0.000	0.000
360	B	361	ASN	0	-0.025	-0.030	93.904	0.036	0.036	0.000	0.000	0.000	0.000
361	B	362	LYS	1	0.944	0.973	93.026	-3.332	-3.332	0.000	0.000	0.000	0.000
362	B	363	LEU	0	0.025	0.028	87.740	-0.022	-0.022	0.000	0.000	0.000	0.000
363	B	364	PRO	0	0.044	0.027	91.493	0.024	0.024	0.000	0.000	0.000	0.000
364	B	365	TYR	0	-0.004	-0.067	89.045	0.026	0.026	0.000	0.000	0.000	0.000
365	B	366	SER	0	0.046	0.022	89.254	0.042	0.042	0.000	0.000	0.000	0.000
366	B	367	LEU	0	-0.026	-0.006	89.828	0.007	0.007	0.000	0.000	0.000	0.000
367	B	368	ILE	0	0.009	-0.008	84.710	0.033	0.033	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.802	-0.898	85.542	3.838	3.838	0.000	0.000	0.000	0.000
369	B	370	ARG	1	0.972	0.989	85.871	-3.505	-3.505	0.000	0.000	0.000	0.000
370	B	371	VAL	0	-0.019	-0.010	83.385	0.024	0.024	0.000	0.000	0.000	0.000
371	B	372	LEU	0	-0.019	-0.011	80.338	0.059	0.059	0.000	0.000	0.000	0.000
372	B	373	GLN	0	-0.031	-0.029	81.431	0.051	0.051	0.000	0.000	0.000	0.000
373	B	374	LEU	0	-0.039	-0.012	82.163	0.038	0.038	0.000	0.000	0.000	0.000
374	B	375	SER	0	-0.061	-0.028	78.247	0.056	0.056	0.000	0.000	0.000	0.000
375	B	376	ILE	0	-0.020	-0.021	76.858	0.076	0.076	0.000	0.000	0.000	0.000
376	B	377	GLY	0	-0.022	-0.002	77.391	0.053	0.053	0.000	0.000	0.000	0.000
377	B	378	PRO	0	-0.039	-0.029	79.226	-0.002	-0.002	0.000	0.000	0.000	0.000
378	B	379	THR	0	-0.020	0.000	77.610	0.076	0.076	0.000	0.000	0.000	0.000
379	B	380	PHE	0	-0.027	-0.038	75.598	-0.015	-0.015	0.000	0.000	0.000	0.000
380	B	381	GLU	-1	-0.838	-0.900	77.468	3.983	3.983	0.000	0.000	0.000	0.000
381	B	382	ASP	-1	-0.842	-0.904	80.813	3.913	3.913	0.000	0.000	0.000	0.000
382	B	383	PRO	0	-0.018	-0.032	81.645	0.039	0.039	0.000	0.000	0.000	0.000
383	B	384	GLY	0	-0.002	0.004	81.142	0.000	0.000	0.000	0.000	0.000	0.000
384	B	385	ALA	0	-0.032	0.000	77.472	0.066	0.066	0.000	0.000	0.000	0.000
385	B	386	GLN	0	-0.018	-0.016	74.767	0.020	0.020	0.000	0.000	0.000	0.000
386	B	387	GLU	-1	-0.853	-0.904	70.058	4.757	4.757	0.000	0.000	0.000	0.000
387	B	388	ILE	0	0.009	0.014	72.015	-0.047	-0.047	0.000	0.000	0.000	0.000
388	B	389	THR	0	0.018	0.007	67.610	0.099	0.099	0.000	0.000	0.000	0.000
389	B	390	ILE	0	0.028	0.007	64.170	-0.065	-0.065	0.000	0.000	0.000	0.000
390	B	391	TYR	0	-0.046	-0.074	63.616	-0.031	-0.031	0.000	0.000	0.000	0.000
391	B	392	ASN	0	0.016	0.001	70.110	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	393	GLY	0	0.040	0.034	72.419	-0.069	-0.069	0.000	0.000	0.000	0.000
393	B	394	ILE	0	-0.057	-0.022	68.445	-0.029	-0.029	0.000	0.000	0.000	0.000
394	B	395	HIS	0	0.027	0.027	71.201	-0.084	-0.084	0.000	0.000	0.000	0.000
395	B	396	SER	0	0.083	0.033	76.053	-0.031	-0.031	0.000	0.000	0.000	0.000
396	B	397	PRO	0	-0.014	-0.002	79.825	0.007	0.007	0.000	0.000	0.000	0.000
397	B	398	LYS	1	0.897	0.925	82.676	-3.942	-3.942	0.000	0.000	0.000	0.000
398	B	399	ASN	0	-0.016	0.009	79.198	-0.074	-0.074	0.000	0.000	0.000	0.000
399	B	400	VAL	0	0.008	0.000	82.204	0.035	0.035	0.000	0.000	0.000	0.000
400	B	401	GLU	-1	-0.792	-0.883	83.706	3.739	3.739	0.000	0.000	0.000	0.000
401	B	402	ASN	0	0.010	0.014	78.427	0.050	0.050	0.000	0.000	0.000	0.000
402	B	403	VAL	0	0.055	0.035	77.800	0.045	0.045	0.000	0.000	0.000	0.000
403	B	404	LEU	0	-0.005	-0.010	79.542	0.031	0.031	0.000	0.000	0.000	0.000
404	B	405	VAL	0	0.044	0.016	80.435	0.016	0.016	0.000	0.000	0.000	0.000
405	B	406	THR	0	0.006	0.002	75.049	0.043	0.043	0.000	0.000	0.000	0.000
406	B	407	LEU	0	-0.027	-0.021	76.206	0.048	0.048	0.000	0.000	0.000	0.000
407	B	408	ILE	0	-0.057	-0.022	78.065	0.023	0.023	0.000	0.000	0.000	0.000
408	B	409	ASN	0	-0.040	-0.030	76.842	0.021	0.021	0.000	0.000	0.000	0.000
409	B	410	LEU	0	-0.020	-0.006	71.667	0.048	0.048	0.000	0.000	0.000	0.000
410	B	411	GLY	0	0.011	0.011	74.607	0.036	0.036	0.000	0.000	0.000	0.000
411	B	412	LEU	0	-0.044	-0.026	73.014	-0.005	-0.005	0.000	0.000	0.000	0.000
412	B	413	LEU	0	-0.023	-0.014	77.108	-0.025	-0.025	0.000	0.000	0.000	0.000
413	B	414	ARG	1	0.838	0.913	80.941	-3.970	-3.970	0.000	0.000	0.000	0.000
414	B	415	ALA	0	0.008	0.002	83.908	-0.046	-0.046	0.000	0.000	0.000	0.000
415	B	416	ASN	0	0.001	0.006	86.099	0.034	0.034	0.000	0.000	0.000	0.000
416	B	417	CYS	0	-0.001	-0.005	85.581	-0.018	-0.018	0.000	0.000	0.000	0.000
417	B	418	PHE	0	0.039	0.021	88.973	-0.011	-0.011	0.000	0.000	0.000	0.000
418	B	419	PRO	0	0.080	0.046	89.206	-0.038	-0.038	0.000	0.000	0.000	0.000
419	B	420	GLN	0	0.007	0.000	91.700	-0.034	-0.034	0.000	0.000	0.000	0.000
420	B	421	LEU	0	-0.048	-0.021	94.750	-0.040	-0.040	0.000	0.000	0.000	0.000
421	B	422	GLN	0	-0.017	-0.007	91.176	0.013	0.013	0.000	0.000	0.000	0.000
422	B	423	LEU	0	-0.012	0.002	92.077	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	424	CYS	0	0.005	0.019	87.802	0.025	0.025	0.000	0.000	0.000	0.000
424	B	425	VAL	0	-0.024	-0.017	90.227	-0.046	-0.046	0.000	0.000	0.000	0.000
425	B	426	VAL	0	0.041	0.014	88.005	0.049	0.049	0.000	0.000	0.000	0.000
426	B	427	LYS	1	0.870	0.920	88.997	-3.660	-3.660	0.000	0.000	0.000	0.000
427	B	428	LYS	1	0.931	0.966	90.858	-3.352	-3.352	0.000	0.000	0.000	0.000
428	B	429	THR	0	-0.063	-0.065	88.681	-0.012	-0.012	0.000	0.000	0.000	0.000
429	B	430	THR	0	0.097	0.040	90.804	-0.021	-0.021	0.000	0.000	0.000	0.000
430	B	431	MET	0	-0.034	0.000	86.435	0.025	0.025	0.000	0.000	0.000	0.000
431	B	432	ILE	0	0.063	0.031	83.365	0.037	0.037	0.000	0.000	0.000	0.000
432	B	433	GLN	0	0.010	-0.007	81.081	0.018	0.018	0.000	0.000	0.000	0.000
433	B	434	GLU	-1	-0.794	-0.853	81.961	3.722	3.722	0.000	0.000	0.000	0.000
434	B	435	ILE	0	0.002	0.015	83.999	0.021	0.021	0.000	0.000	0.000	0.000
435	B	436	VAL	0	0.036	0.012	79.303	0.024	0.024	0.000	0.000	0.000	0.000
436	B	437	PRO	0	0.034	0.034	77.672	0.022	0.022	0.000	0.000	0.000	0.000
437	B	438	PRO	0	-0.010	-0.013	74.289	0.029	0.029	0.000	0.000	0.000	0.000
438	B	439	VAL	0	0.051	0.017	70.957	0.028	0.028	0.000	0.000	0.000	0.000
439	B	440	ASN	0	0.015	0.020	66.257	0.032	0.032	0.000	0.000	0.000	0.000
440	B	441	GLU	-1	-0.809	-0.878	69.489	4.370	4.370	0.000	0.000	0.000	0.000
441	B	442	ARG	1	0.804	0.891	71.568	-4.284	-4.284	0.000	0.000	0.000	0.000
442	B	443	ILE	0	0.064	0.028	67.006	0.012	0.012	0.000	0.000	0.000	0.000
443	B	444	THR	0	-0.055	-0.050	65.466	0.027	0.027	0.000	0.000	0.000	0.000
444	B	445	LYS	1	0.876	0.940	67.403	-4.310	-4.310	0.000	0.000	0.000	0.000
445	B	446	MET	0	-0.047	0.000	70.205	-0.022	-0.022	0.000	0.000	0.000	0.000
446	B	447	PHE	0	-0.026	-0.010	65.262	0.019	0.019	0.000	0.000	0.000	0.000
447	B	448	PRO	0	0.039	0.031	65.061	0.066	0.066	0.000	0.000	0.000	0.000
448	B	449	ALA	0	-0.037	-0.018	59.821	0.049	0.049	0.000	0.000	0.000	0.000
449	B	450	HIS	0	0.008	0.002	56.706	-0.052	-0.052	0.000	0.000	0.000	0.000
450	B	451	SER	0	0.001	0.004	55.610	-0.023	-0.023	0.000	0.000	0.000	0.000
451	B	452	HIS	0	0.040	0.019	55.595	0.103	0.103	0.000	0.000	0.000	0.000
452	B	453	VAL	0	0.007	0.009	52.318	0.146	0.146	0.000	0.000	0.000	0.000
453	B	454	LEU	0	-0.004	0.003	50.637	-0.052	-0.052	0.000	0.000	0.000	0.000
454	B	455	TRP	0	-0.004	0.022	44.098	0.014	0.014	0.000	0.000	0.000	0.000

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