FMO DATABASE

FMODB ID: RY1Q8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8092616.668005
FMO2-HF: Nuclear repulsion	7918691.297623
FMO2-HF: Total energy	-173925.370382
FMO2-MP2: Total energy	-174428.900226

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.
-43.148	-35.703	18.002	-12.2	-13.247	-0.056

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 : 0.004 / q_NPA : -0.024

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	-0.014	-0.001	2.901	-5.684	-1.884	0.370	-1.816	-2.354	0.018
4	B	4	VAL	0	0.068	0.015	2.054	-5.216	-4.893	4.908	-2.125	-3.106	-0.001
5	B	5	ASP	-1	-0.906	-0.958	3.461	-1.187	0.047	0.012	-0.398	-0.849	0.000
6	B	6	ARG	1	0.669	0.810	5.484	-1.422	-1.422	0.000	0.000	0.000	0.000
7	B	7	VAL	0	-0.007	-0.012	6.861	-0.240	-0.240	0.000	0.000	0.000	0.000
8	B	8	ILE	0	-0.020	-0.003	6.645	-0.146	-0.146	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.000	0.002	9.182	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.923	-0.970	11.191	0.683	0.683	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.011	-0.002	12.241	-0.048	-0.048	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.814	-0.899	11.973	0.115	0.115	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.774	0.877	14.339	-0.240	-0.240	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.894	0.957	16.996	-0.202	-0.202	0.000	0.000	0.000	0.000
15	B	15	TYR	0	-0.008	-0.019	16.448	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	16	ALA	0	0.044	0.040	19.634	-0.022	-0.022	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.970	-0.980	20.943	0.067	0.067	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.872	-0.925	20.725	0.060	0.060	0.000	0.000	0.000	0.000
19	B	19	PRO	0	0.036	0.020	20.276	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.873	-0.925	19.480	-0.019	-0.019	0.000	0.000	0.000	0.000
21	B	21	PHE	0	-0.020	-0.018	16.220	-0.023	-0.023	0.000	0.000	0.000	0.000
22	B	22	VAL	0	0.032	0.018	15.230	-0.013	-0.013	0.000	0.000	0.000	0.000
23	B	23	GLN	0	-0.013	-0.004	14.678	-0.034	-0.034	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.022	0.023	14.365	-0.042	-0.042	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.021	-0.005	11.001	-0.051	-0.051	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.913	-0.953	10.318	-0.224	-0.224	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.945	-0.972	9.779	-0.423	-0.423	0.000	0.000	0.000	0.000
28	B	28	VAL	0	-0.028	-0.023	10.978	-0.125	-0.125	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.014	0.007	6.640	-0.119	-0.119	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.019	-0.007	5.674	-0.442	-0.442	0.000	0.000	0.000	0.000
31	B	31	SER	0	-0.116	-0.055	5.801	-0.552	-0.552	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.019	-0.005	6.573	0.031	0.031	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.014	0.007	2.450	-0.309	0.098	0.906	-0.695	-0.617	0.003
34	B	34	PRO	0	0.097	0.044	3.177	-1.256	-1.021	0.012	0.184	-0.431	-0.002
35	B	35	VAL	0	-0.032	-0.021	5.753	0.491	0.491	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.000	-0.013	3.191	-0.295	0.618	0.119	-0.379	-0.653	0.002
37	B	37	ASP	-1	-0.906	-0.928	1.745	-31.793	-31.344	11.675	-6.925	-5.199	-0.076
38	B	38	ALA	0	-0.090	-0.042	3.997	1.398	1.482	0.000	-0.046	-0.038	0.000
39	B	39	HIS	1	0.693	0.820	6.556	0.922	0.922	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.055	0.026	7.144	0.333	0.333	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.749	-0.860	8.095	0.055	0.055	0.000	0.000	0.000	0.000
42	B	42	TYR	0	-0.006	-0.028	7.971	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.853	-0.916	6.491	2.852	2.852	0.000	0.000	0.000	0.000
44	B	44	GLU	-1	-0.943	-0.952	8.909	0.192	0.192	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.064	-0.025	12.228	-0.077	-0.077	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.001	-0.013	11.371	-0.084	-0.084	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.014	0.007	10.280	-0.090	-0.090	0.000	0.000	0.000	0.000
48	B	48	LEU	0	-0.005	-0.015	5.586	-0.178	-0.178	0.000	0.000	0.000	0.000
49	B	49	GLU	-1	-0.711	-0.841	10.085	1.026	1.026	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.783	0.887	12.418	-0.377	-0.377	0.000	0.000	0.000	0.000
51	B	51	MET	0	-0.027	-0.010	12.272	-0.061	-0.061	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.024	-0.005	11.654	-0.068	-0.068	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.047	-0.017	14.455	-0.032	-0.032	0.000	0.000	0.000	0.000
54	B	54	PRO	0	-0.047	-0.020	17.992	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.788	-0.841	20.771	0.047	0.047	0.000	0.000	0.000	0.000
56	B	56	ARG	1	0.838	0.902	22.820	-0.031	-0.031	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.030	0.020	24.581	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	ILE	0	-0.064	-0.027	27.239	0.003	0.003	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.843	-0.936	29.516	0.031	0.031	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.052	-0.026	32.994	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.976	0.985	36.723	-0.023	-0.023	0.000	0.000	0.000	0.000
62	B	62	VAL	0	0.006	0.001	38.936	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.018	-0.002	41.745	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	TRP	0	-0.026	-0.030	43.514	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.917	-0.951	47.405	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.763	-0.867	50.290	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.746	-0.855	51.692	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.097	-0.042	53.991	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.011	0.018	55.046	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	LYS	1	0.916	0.966	50.815	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.004	-0.009	48.754	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	72	HIS	1	0.765	0.867	45.608	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.005	-0.021	41.932	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	ASN	0	-0.022	0.011	39.264	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	THR	0	0.018	-0.001	34.742	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	GLY	0	-0.038	-0.001	35.201	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.020	0.001	29.707	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.732	0.812	29.588	0.013	0.013	0.000	0.000	0.000	0.000
79	B	79	VAL	0	0.016	0.016	23.166	0.008	0.008	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.089	-0.061	25.523	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.038	0.010	17.379	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	ASN	0	0.030	0.009	17.543	0.001	0.001	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.027	-0.003	21.019	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.006	0.020	20.123	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	85	ILE	0	-0.008	-0.010	20.743	-0.009	-0.009	0.000	0.000	0.000	0.000
86	B	86	GLY	0	-0.014	-0.003	23.530	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	87	PRO	0	-0.009	0.019	26.100	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	TYR	0	-0.033	-0.043	24.245	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	89	LYS	1	0.911	0.958	26.334	0.054	0.054	0.000	0.000	0.000	0.000
90	B	90	GLY	0	0.105	0.039	26.208	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.080	-0.027	27.942	0.007	0.007	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.046	-0.021	29.926	0.005	0.005	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.885	0.921	28.460	0.048	0.048	0.000	0.000	0.000	0.000
94	B	94	PHE	0	-0.074	-0.019	32.901	0.005	0.005	0.000	0.000	0.000	0.000
95	B	95	ALA	0	0.052	0.008	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.046	0.031	34.750	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	SER	0	-0.019	-0.003	31.450	0.003	0.003	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.073	-0.030	30.551	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	ASN	0	0.052	0.031	27.225	0.006	0.006	0.000	0.000	0.000	0.000
100	B	100	LEU	0	0.072	0.025	24.914	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.051	0.007	23.132	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.010	-0.008	22.805	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.094	-0.033	24.233	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.845	0.902	20.062	-0.081	-0.081	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.044	0.026	19.579	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	106	LEU	0	-0.071	-0.037	20.112	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	107	GLY	0	-0.002	-0.010	22.154	-0.011	-0.011	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.013	0.013	12.328	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.819	-0.918	17.274	-0.236	-0.236	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.131	-0.074	18.834	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	111	ALA	0	0.058	0.028	18.365	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.009	0.011	12.655	-0.021	-0.021	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.864	0.933	17.825	0.119	0.119	0.000	0.000	0.000	0.000
114	B	114	ASP	-1	-0.812	-0.910	20.828	-0.103	-0.103	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.059	-0.036	18.084	0.006	0.006	0.000	0.000	0.000	0.000
116	B	116	LEU	0	0.019	0.003	19.368	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	117	THR	0	-0.059	-0.030	21.185	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.034	-0.020	23.798	0.011	0.011	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.003	-0.003	25.107	0.011	0.011	0.000	0.000	0.000	0.000
120	B	120	PRO	0	-0.030	-0.010	25.634	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	121	MET	0	-0.045	-0.034	25.401	0.014	0.014	0.000	0.000	0.000	0.000
122	B	122	GLY	0	0.059	0.041	23.135	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	123	GLY	0	0.005	0.000	22.056	-0.010	-0.010	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.047	-0.034	23.079	0.017	0.017	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.892	0.957	25.008	0.052	0.052	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.012	0.011	26.856	0.010	0.010	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.008	-0.002	29.957	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	128	SER	0	-0.044	-0.049	32.874	0.005	0.005	0.000	0.000	0.000	0.000
129	B	129	ASP	-1	-0.745	-0.840	34.920	0.003	0.003	0.000	0.000	0.000	0.000
130	B	130	PHE	0	0.014	-0.001	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	ASP	-1	-0.814	-0.925	38.428	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.001	0.006	39.665	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.034	-0.017	39.941	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	GLY	0	-0.001	-0.007	43.934	0.002	0.002	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.775	0.909	44.387	0.011	0.011	0.000	0.000	0.000	0.000
136	B	136	SER	0	-0.021	-0.037	47.916	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.782	-0.886	49.061	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	138	ARG	1	0.948	0.974	49.205	0.009	0.009	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.776	-0.882	48.428	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	140	VAL	0	0.014	0.018	43.955	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	MET	0	-0.086	-0.021	45.331	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.807	0.868	46.858	0.005	0.005	0.000	0.000	0.000	0.000
143	B	143	PHE	0	0.004	0.006	39.173	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	CYS	0	-0.027	-0.023	42.102	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	GLN	0	0.016	0.009	42.705	0.001	0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	0.031	0.028	44.315	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	PHE	0	-0.004	-0.004	34.895	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	MET	0	0.004	0.001	38.382	0.002	0.002	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.025	-0.034	41.154	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.800	-0.849	37.978	0.018	0.018	0.000	0.000	0.000	0.000
151	B	151	LEU	0	0.020	0.004	33.886	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	TYR	0	0.013	-0.005	36.877	0.001	0.001	0.000	0.000	0.000	0.000
153	B	153	ARG	1	0.809	0.893	37.595	-0.015	-0.015	0.000	0.000	0.000	0.000
154	B	154	HIS	1	0.796	0.884	33.123	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.003	0.011	33.043	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLY	0	-0.005	-0.010	34.781	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	PRO	0	-0.034	-0.018	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	ASP	-1	-0.903	-0.943	33.765	-0.024	-0.024	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.057	-0.017	31.539	0.002	0.002	0.000	0.000	0.000	0.000
160	B	160	ASP	-1	-0.753	-0.846	30.036	-0.014	-0.014	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.054	0.035	30.870	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	PRO	0	-0.007	-0.002	31.517	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	ALA	0	-0.004	-0.010	32.055	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.043	0.007	33.816	0.004	0.004	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.793	-0.884	29.649	-0.063	-0.063	0.000	0.000	0.000	0.000
166	B	166	LEU	0	0.005	0.013	32.428	0.003	0.003	0.000	0.000	0.000	0.000
167	B	167	GLY	0	0.036	0.013	34.297	0.004	0.004	0.000	0.000	0.000	0.000
168	B	168	VAL	0	-0.090	-0.030	35.731	0.003	0.003	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.067	0.023	36.958	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	170	ALA	0	0.007	-0.005	39.594	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	ARG	1	0.815	0.896	42.050	0.023	0.023	0.000	0.000	0.000	0.000
172	B	172	GLU	-1	-0.717	-0.859	40.330	-0.024	-0.024	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.000	-0.002	36.800	0.003	0.003	0.000	0.000	0.000	0.000
174	B	174	GLY	0	-0.011	-0.005	40.900	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	TYR	0	-0.062	-0.065	44.526	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	MET	0	-0.019	0.001	37.877	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	TYR	0	-0.003	-0.017	42.065	0.002	0.002	0.000	0.000	0.000	0.000
178	B	178	GLY	0	-0.028	-0.015	43.407	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	GLN	0	-0.030	-0.017	44.546	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	TYR	0	0.031	0.004	39.357	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.953	0.975	43.916	0.015	0.015	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.914	0.970	46.458	0.005	0.005	0.000	0.000	0.000	0.000
183	B	183	ILE	0	-0.047	-0.016	44.665	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	VAL	0	-0.029	-0.011	42.535	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	GLY	0	-0.002	0.023	45.963	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	GLY	0	-0.006	-0.010	47.337	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	PHE	0	-0.030	-0.018	45.953	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	TYR	0	0.060	0.029	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	ASN	0	0.010	-0.008	41.425	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	GLY	0	0.043	0.028	38.638	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	VAL	0	-0.024	-0.002	36.698	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	LEU	0	0.004	0.008	35.959	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	THR	0	0.000	0.027	34.072	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.048	-0.042	36.558	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	LYS	1	0.760	0.872	38.222	0.039	0.039	0.000	0.000	0.000	0.000
196	B	196	ALA	0	-0.005	-0.004	41.638	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.997	0.988	44.933	0.040	0.040	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.024	-0.002	46.257	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	PHE	0	-0.003	-0.017	43.498	0.001	0.001	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.050	0.015	43.849	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLY	0	-0.017	0.030	41.460	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	202	SER	0	0.036	0.011	39.469	0.001	0.001	0.000	0.000	0.000	0.000
203	B	203	LEU	0	-0.046	-0.023	41.523	0.001	0.001	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.056	0.021	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.947	0.983	37.437	0.047	0.047	0.000	0.000	0.000	0.000
206	B	206	PRO	0	-0.021	-0.016	37.770	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	207	GLU	-1	-0.767	-0.883	38.619	-0.063	-0.063	0.000	0.000	0.000	0.000
208	B	208	ALA	0	-0.020	0.019	34.886	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	THR	0	-0.018	-0.014	31.104	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	210	GLY	0	0.042	0.028	33.072	-0.007	-0.007	0.000	0.000	0.000	0.000
211	B	211	TYR	0	-0.016	-0.022	35.142	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	212	GLY	0	0.029	0.011	32.179	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	213	SER	0	-0.024	-0.019	30.497	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	214	VAL	0	0.024	0.011	31.377	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	215	TYR	0	-0.038	-0.056	32.862	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.049	0.021	22.772	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	217	VAL	0	0.026	-0.002	29.362	-0.010	-0.010	0.000	0.000	0.000	0.000
218	B	218	GLU	-1	-0.859	-0.907	31.039	-0.119	-0.119	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.010	-0.004	28.848	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	VAL	0	-0.033	-0.010	26.714	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	221	MET	0	-0.042	-0.027	29.075	0.001	0.001	0.000	0.000	0.000	0.000
222	B	222	LYS	1	0.932	0.952	31.834	0.126	0.126	0.000	0.000	0.000	0.000
223	B	223	HIS	0	-0.075	-0.029	24.806	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	224	GLU	-1	-0.839	-0.904	27.134	-0.211	-0.211	0.000	0.000	0.000	0.000
225	B	225	ASN	0	-0.116	-0.038	30.360	0.015	0.015	0.000	0.000	0.000	0.000
226	B	226	ASP	-1	-0.764	-0.851	33.598	-0.119	-0.119	0.000	0.000	0.000	0.000
227	B	227	THR	0	-0.039	-0.038	35.403	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	LEU	0	0.052	0.014	35.442	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.038	-0.024	38.061	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	GLY	0	-0.004	0.007	41.450	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.818	0.922	35.341	0.115	0.115	0.000	0.000	0.000	0.000
232	B	232	THR	0	-0.057	-0.057	38.918	0.004	0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.012	-0.021	35.070	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.022	0.033	35.359	0.007	0.007	0.000	0.000	0.000	0.000
235	B	235	LEU	0	-0.008	0.002	34.919	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.026	0.027	33.732	0.004	0.004	0.000	0.000	0.000	0.000
237	B	237	GLY	0	-0.006	-0.011	35.679	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	PHE	0	0.029	-0.006	37.789	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.007	0.002	39.063	0.003	0.003	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.056	-0.057	37.199	0.001	0.001	0.000	0.000	0.000	0.000
241	B	241	VAL	0	0.027	0.010	33.036	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	ALA	0	0.070	0.043	36.415	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	243	TRP	0	0.000	-0.006	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.021	0.007	38.878	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ALA	0	0.009	0.000	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	246	ALA	0	0.011	-0.005	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.859	0.923	40.732	0.062	0.062	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.862	0.931	38.091	0.080	0.080	0.000	0.000	0.000	0.000
249	B	249	LEU	0	0.002	0.000	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	250	ALA	0	0.007	0.015	39.913	0.000	0.000	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.838	-0.893	42.784	-0.071	-0.071	0.000	0.000	0.000	0.000
252	B	252	LEU	0	-0.064	-0.039	37.823	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	GLY	0	-0.005	0.017	41.784	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.042	-0.006	39.363	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	LYS	1	0.933	0.947	40.886	0.075	0.075	0.000	0.000	0.000	0.000
256	B	256	ALA	0	0.036	0.037	40.068	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	257	VAL	0	-0.001	-0.019	40.500	0.004	0.004	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.021	-0.011	38.302	0.002	0.002	0.000	0.000	0.000	0.000
259	B	259	LEU	0	-0.013	0.002	40.072	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	260	SER	0	0.028	0.002	36.834	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLY	0	0.027	0.004	39.937	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.033	-0.019	39.653	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.770	-0.876	40.709	-0.044	-0.044	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.029	0.027	41.672	0.002	0.002	0.000	0.000	0.000	0.000
265	B	265	TYR	0	-0.030	-0.011	40.175	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	266	ILE	0	-0.022	0.006	42.177	0.003	0.003	0.000	0.000	0.000	0.000
267	B	267	TYR	0	-0.012	-0.022	43.018	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.734	-0.848	45.139	-0.050	-0.050	0.000	0.000	0.000	0.000
269	B	269	PRO	0	0.035	0.006	45.940	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.907	-0.928	47.034	-0.049	-0.049	0.000	0.000	0.000	0.000
271	B	271	GLY	0	-0.029	-0.010	45.284	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	272	ILE	0	-0.053	-0.028	42.954	0.003	0.003	0.000	0.000	0.000	0.000
273	B	273	THR	0	-0.016	-0.027	45.218	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	THR	0	0.050	0.031	47.403	0.000	0.000	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.900	-0.946	49.646	-0.046	-0.046	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.842	-0.913	50.683	-0.040	-0.040	0.000	0.000	0.000	0.000
277	B	277	LYS	1	0.821	0.902	48.479	0.052	0.052	0.000	0.000	0.000	0.000
278	B	278	ILE	0	0.024	0.001	45.211	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.079	-0.066	46.974	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	TYR	0	0.025	0.013	49.458	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	MET	0	-0.028	0.003	41.262	0.000	0.000	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.052	-0.027	44.674	0.000	0.000	0.000	0.000	0.000	0.000
283	B	283	GLU	-1	-0.881	-0.928	47.145	-0.034	-0.034	0.000	0.000	0.000	0.000
284	B	284	MET	0	-0.005	0.021	45.837	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	ARG	1	0.908	0.958	40.950	0.051	0.051	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.051	-0.024	45.444	0.001	0.001	0.000	0.000	0.000	0.000
287	B	287	SER	0	-0.044	-0.022	48.321	0.002	0.002	0.000	0.000	0.000	0.000
288	B	288	GLY	0	0.005	0.007	46.439	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	ARG	1	0.806	0.868	47.274	0.033	0.033	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.090	-0.046	42.512	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.896	0.949	44.432	0.035	0.035	0.000	0.000	0.000	0.000
292	B	292	VAL	0	-0.031	-0.019	42.695	0.000	0.000	0.000	0.000	0.000	0.000
293	B	293	GLN	0	-0.047	-0.039	45.200	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	ASP	-1	-0.766	-0.853	48.344	-0.035	-0.035	0.000	0.000	0.000	0.000
295	B	295	TYR	0	-0.009	-0.036	47.444	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	ALA	0	-0.006	-0.001	48.703	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	ASP	-1	-0.867	-0.922	50.397	-0.034	-0.034	0.000	0.000	0.000	0.000
298	B	298	LYS	1	0.790	0.909	52.439	0.039	0.039	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.078	-0.055	50.669	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	GLY	0	0.003	0.029	53.487	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	VAL	0	-0.065	-0.031	48.340	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	GLN	0	0.005	0.001	47.408	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	PHE	0	0.045	0.000	45.531	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	304	PHE	0	-0.029	-0.014	43.435	0.002	0.002	0.000	0.000	0.000	0.000
305	B	305	PRO	0	0.062	0.026	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	306	GLY	0	-0.033	-0.014	41.920	0.000	0.000	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.906	-0.952	39.381	-0.060	-0.060	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.850	0.923	31.671	0.078	0.078	0.000	0.000	0.000	0.000
309	B	309	PRO	0	0.028	0.011	36.159	0.001	0.001	0.000	0.000	0.000	0.000
310	B	310	TRP	0	-0.084	-0.061	32.500	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	311	GLY	0	0.037	-0.002	34.328	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	312	GLN	0	-0.066	-0.024	37.059	0.002	0.002	0.000	0.000	0.000	0.000
313	B	313	LYS	1	0.859	0.943	37.246	0.081	0.081	0.000	0.000	0.000	0.000
314	B	314	VAL	0	-0.042	-0.025	35.271	0.003	0.003	0.000	0.000	0.000	0.000
315	B	315	ASP	-1	-0.860	-0.897	35.513	-0.101	-0.101	0.000	0.000	0.000	0.000
316	B	316	ILE	0	-0.019	-0.028	31.580	-0.010	-0.010	0.000	0.000	0.000	0.000
317	B	317	ILE	0	0.016	0.024	29.951	0.009	0.009	0.000	0.000	0.000	0.000
318	B	318	MET	0	0.004	-0.001	30.520	-0.009	-0.009	0.000	0.000	0.000	0.000
319	B	319	PRO	0	0.077	0.044	28.567	0.010	0.010	0.000	0.000	0.000	0.000
320	B	320	CYS	0	-0.069	-0.025	30.390	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	321	ALA	0	-0.019	-0.015	32.364	0.006	0.006	0.000	0.000	0.000	0.000
322	B	322	THR	0	-0.004	-0.014	31.515	0.003	0.003	0.000	0.000	0.000	0.000
323	B	323	GLN	0	0.050	0.027	25.037	-0.011	-0.011	0.000	0.000	0.000	0.000
324	B	324	ASN	0	-0.048	-0.038	24.538	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.847	-0.898	27.230	-0.083	-0.083	0.000	0.000	0.000	0.000
326	B	326	VAL	0	0.016	0.008	27.178	0.007	0.007	0.000	0.000	0.000	0.000
327	B	327	ASP	-1	-0.750	-0.894	26.596	-0.093	-0.093	0.000	0.000	0.000	0.000
328	B	328	LEU	0	0.094	0.023	24.431	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	329	GLU	-1	-0.885	-0.933	27.050	-0.068	-0.068	0.000	0.000	0.000	0.000
330	B	330	GLN	0	0.033	-0.006	30.538	-0.003	-0.003	0.000	0.000	0.000	0.000
331	B	331	ALA	0	-0.029	-0.003	26.372	-0.004	-0.004	0.000	0.000	0.000	0.000
332	B	332	LYS	1	0.903	0.948	27.379	0.089	0.089	0.000	0.000	0.000	0.000
333	B	333	LYS	1	0.846	0.955	30.290	0.070	0.070	0.000	0.000	0.000	0.000
334	B	334	ILE	0	0.040	0.032	29.777	0.002	0.002	0.000	0.000	0.000	0.000
335	B	335	VAL	0	0.053	0.018	27.040	0.000	0.000	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.017	0.038	30.287	0.001	0.001	0.000	0.000	0.000	0.000
337	B	337	ASN	0	-0.113	-0.066	33.487	0.007	0.007	0.000	0.000	0.000	0.000
338	B	338	ASN	0	-0.038	-0.053	31.914	0.007	0.007	0.000	0.000	0.000	0.000
339	B	339	VAL	0	-0.032	0.003	30.987	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	340	LYS	1	0.874	0.917	28.246	0.167	0.167	0.000	0.000	0.000	0.000
341	B	341	TYR	0	-0.032	-0.023	27.987	-0.018	-0.018	0.000	0.000	0.000	0.000
342	B	342	TYR	0	0.031	-0.005	24.606	0.018	0.018	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.006	-0.014	25.872	-0.019	-0.019	0.000	0.000	0.000	0.000
344	B	344	GLU	-1	-0.752	-0.835	22.781	-0.189	-0.189	0.000	0.000	0.000	0.000
345	B	345	VAL	0	0.023	-0.004	26.587	-0.003	-0.003	0.000	0.000	0.000	0.000
346	B	346	ALA	0	-0.034	-0.028	28.383	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	ASN	0	-0.035	-0.029	24.275	-0.018	-0.018	0.000	0.000	0.000	0.000
348	B	348	MET	0	0.056	0.036	20.664	0.015	0.015	0.000	0.000	0.000	0.000
349	B	349	PRO	0	-0.030	0.015	24.354	0.012	0.012	0.000	0.000	0.000	0.000
350	B	350	THR	0	-0.051	-0.043	22.969	0.012	0.012	0.000	0.000	0.000	0.000
351	B	351	THR	0	0.047	0.031	22.951	-0.008	-0.008	0.000	0.000	0.000	0.000
352	B	352	ASN	0	0.068	0.039	16.579	-0.039	-0.039	0.000	0.000	0.000	0.000
353	B	353	GLU	-1	-0.862	-0.943	18.718	-0.153	-0.153	0.000	0.000	0.000	0.000
354	B	354	ALA	0	-0.032	-0.015	20.763	-0.005	-0.005	0.000	0.000	0.000	0.000
355	B	355	LEU	0	0.013	0.000	17.929	-0.004	-0.004	0.000	0.000	0.000	0.000
356	B	356	ARG	1	0.894	0.947	13.194	0.284	0.284	0.000	0.000	0.000	0.000
357	B	357	PHE	0	0.006	-0.002	18.397	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	358	LEU	0	0.021	-0.004	21.716	0.000	0.000	0.000	0.000	0.000	0.000
359	B	359	MET	0	-0.026	-0.011	15.851	-0.018	-0.018	0.000	0.000	0.000	0.000
360	B	360	GLN	0	-0.063	-0.023	18.615	0.003	0.003	0.000	0.000	0.000	0.000
361	B	361	GLN	0	-0.069	-0.044	20.225	0.019	0.019	0.000	0.000	0.000	0.000
362	B	362	PRO	0	0.048	0.035	22.590	-0.007	-0.007	0.000	0.000	0.000	0.000
363	B	363	ASN	0	-0.049	-0.028	23.584	-0.007	-0.007	0.000	0.000	0.000	0.000
364	B	364	MET	0	-0.091	-0.029	24.504	0.005	0.005	0.000	0.000	0.000	0.000
365	B	365	VAL	0	0.026	0.030	23.674	-0.019	-0.019	0.000	0.000	0.000	0.000
366	B	366	VAL	0	-0.003	0.000	21.049	0.019	0.019	0.000	0.000	0.000	0.000
367	B	367	ALA	0	-0.008	-0.011	21.720	-0.027	-0.027	0.000	0.000	0.000	0.000
368	B	368	PRO	0	0.022	0.022	19.497	0.021	0.021	0.000	0.000	0.000	0.000
369	B	369	SER	0	0.059	-0.001	21.819	0.010	0.010	0.000	0.000	0.000	0.000
370	B	370	LYS	1	0.790	0.914	17.096	0.285	0.285	0.000	0.000	0.000	0.000
371	B	371	ALA	0	0.046	0.021	21.400	0.008	0.008	0.000	0.000	0.000	0.000
372	B	372	VAL	0	0.005	0.010	23.275	0.020	0.020	0.000	0.000	0.000	0.000
373	B	373	ASN	0	-0.077	-0.045	26.271	0.015	0.015	0.000	0.000	0.000	0.000
374	B	374	ALA	0	0.015	-0.003	25.451	0.014	0.014	0.000	0.000	0.000	0.000
375	B	375	GLY	0	0.081	0.034	27.424	0.007	0.007	0.000	0.000	0.000	0.000
376	B	376	GLY	0	-0.036	-0.020	30.948	0.008	0.008	0.000	0.000	0.000	0.000
377	B	377	VAL	0	0.007	0.000	26.562	0.009	0.009	0.000	0.000	0.000	0.000
378	B	378	LEU	0	0.040	0.045	28.363	0.009	0.009	0.000	0.000	0.000	0.000
379	B	379	VAL	0	-0.014	0.003	30.883	0.007	0.007	0.000	0.000	0.000	0.000
380	B	380	SER	0	-0.085	-0.053	31.241	0.008	0.008	0.000	0.000	0.000	0.000
381	B	381	GLY	0	0.119	0.042	31.746	0.006	0.006	0.000	0.000	0.000	0.000
382	B	382	PHE	0	0.034	0.006	32.578	0.006	0.006	0.000	0.000	0.000	0.000
383	B	383	GLU	-1	-0.830	-0.885	35.720	-0.042	-0.042	0.000	0.000	0.000	0.000
384	B	384	MET	0	0.033	0.025	31.871	0.003	0.003	0.000	0.000	0.000	0.000
385	B	385	SER	0	0.005	0.013	35.114	0.003	0.003	0.000	0.000	0.000	0.000
386	B	386	GLN	0	0.031	0.011	37.374	0.005	0.005	0.000	0.000	0.000	0.000
387	B	387	ASN	0	-0.060	-0.045	39.584	0.004	0.004	0.000	0.000	0.000	0.000
388	B	388	SER	0	-0.036	-0.025	38.003	0.004	0.004	0.000	0.000	0.000	0.000
389	B	389	GLU	-1	-0.880	-0.934	40.099	-0.049	-0.049	0.000	0.000	0.000	0.000
390	B	390	ARG	1	0.842	0.933	42.940	0.027	0.027	0.000	0.000	0.000	0.000
391	B	391	LEU	0	-0.006	0.012	44.224	0.002	0.002	0.000	0.000	0.000	0.000
392	B	392	SER	0	-0.035	-0.019	44.469	0.000	0.000	0.000	0.000	0.000	0.000
393	B	393	TRP	0	-0.008	-0.020	36.941	-0.002	-0.002	0.000	0.000	0.000	0.000
394	B	394	THR	0	-0.021	-0.036	44.234	0.000	0.000	0.000	0.000	0.000	0.000
395	B	395	ALA	0	0.005	-0.011	43.581	-0.003	-0.003	0.000	0.000	0.000	0.000
396	B	396	GLU	-1	-0.811	-0.901	42.741	-0.056	-0.056	0.000	0.000	0.000	0.000
397	B	397	GLU	-1	-0.829	-0.902	41.882	-0.060	-0.060	0.000	0.000	0.000	0.000
398	B	398	VAL	0	-0.065	-0.037	38.143	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	399	ASP	-1	-0.826	-0.893	37.899	-0.087	-0.087	0.000	0.000	0.000	0.000
400	B	400	SER	0	-0.001	-0.012	37.757	-0.006	-0.006	0.000	0.000	0.000	0.000
401	B	401	LYS	1	0.888	0.957	35.357	0.061	0.061	0.000	0.000	0.000	0.000
402	B	402	LEU	0	-0.035	-0.009	32.680	-0.008	-0.008	0.000	0.000	0.000	0.000
403	B	403	HIS	1	0.832	0.910	32.856	0.102	0.102	0.000	0.000	0.000	0.000
404	B	404	GLN	0	-0.030	-0.006	33.080	-0.003	-0.003	0.000	0.000	0.000	0.000
405	B	405	VAL	0	0.073	0.038	28.416	-0.008	-0.008	0.000	0.000	0.000	0.000
406	B	406	MET	0	-0.054	-0.005	27.789	-0.012	-0.012	0.000	0.000	0.000	0.000
407	B	407	THR	0	-0.041	-0.026	27.818	-0.012	-0.012	0.000	0.000	0.000	0.000
408	B	408	ASP	-1	-0.845	-0.910	26.623	-0.167	-0.167	0.000	0.000	0.000	0.000
409	B	409	ILE	0	-0.050	-0.009	23.204	-0.022	-0.022	0.000	0.000	0.000	0.000
410	B	410	HIS	1	0.788	0.885	22.946	0.193	0.193	0.000	0.000	0.000	0.000
411	B	411	ASP	-1	-0.843	-0.925	23.193	-0.224	-0.224	0.000	0.000	0.000	0.000
412	B	412	GLY	0	-0.006	-0.005	21.801	-0.019	-0.019	0.000	0.000	0.000	0.000
413	B	413	SER	0	-0.087	-0.061	18.748	-0.043	-0.043	0.000	0.000	0.000	0.000
414	B	414	ALA	0	0.009	-0.001	18.319	-0.054	-0.054	0.000	0.000	0.000	0.000
415	B	415	ALA	0	0.031	0.019	19.351	-0.030	-0.030	0.000	0.000	0.000	0.000
416	B	416	ALA	0	-0.006	0.011	15.185	-0.042	-0.042	0.000	0.000	0.000	0.000
417	B	417	ALA	0	-0.004	-0.012	14.317	-0.098	-0.098	0.000	0.000	0.000	0.000
418	B	418	GLU	-1	-0.914	-0.960	15.159	-0.474	-0.474	0.000	0.000	0.000	0.000
419	B	419	ARG	1	0.848	0.926	13.022	0.585	0.585	0.000	0.000	0.000	0.000
420	B	420	TYR	0	-0.030	-0.014	9.546	0.038	0.038	0.000	0.000	0.000	0.000
421	B	421	GLY	0	-0.008	0.020	11.681	-0.134	-0.134	0.000	0.000	0.000	0.000
422	B	422	LEU	0	-0.057	-0.038	10.136	-0.002	-0.002	0.000	0.000	0.000	0.000
423	B	423	GLY	0	0.029	0.030	14.279	0.060	0.060	0.000	0.000	0.000	0.000
424	B	424	TYR	0	0.087	0.050	17.775	-0.022	-0.022	0.000	0.000	0.000	0.000
425	B	425	ASN	0	-0.003	0.003	14.643	0.054	0.054	0.000	0.000	0.000	0.000
426	B	426	LEU	0	0.047	-0.005	17.222	-0.037	-0.037	0.000	0.000	0.000	0.000
427	B	427	VAL	0	-0.037	-0.021	15.809	0.016	0.016	0.000	0.000	0.000	0.000
428	B	428	ALA	0	0.032	0.011	12.353	-0.008	-0.008	0.000	0.000	0.000	0.000
429	B	429	GLY	0	0.019	0.023	13.764	-0.040	-0.040	0.000	0.000	0.000	0.000
430	B	430	ALA	0	-0.010	-0.007	16.170	0.016	0.016	0.000	0.000	0.000	0.000
431	B	431	ASN	0	-0.013	-0.022	12.417	0.117	0.117	0.000	0.000	0.000	0.000
432	B	432	ILE	0	0.011	0.002	10.454	0.040	0.040	0.000	0.000	0.000	0.000
433	B	433	VAL	0	-0.018	-0.010	12.757	0.051	0.051	0.000	0.000	0.000	0.000
434	B	434	GLY	0	0.022	0.022	16.241	0.041	0.041	0.000	0.000	0.000	0.000
435	B	435	PHE	0	0.032	0.013	8.964	0.051	0.051	0.000	0.000	0.000	0.000
436	B	436	GLN	0	0.024	0.009	12.396	-0.033	-0.033	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.889	0.985	14.271	0.193	0.193	0.000	0.000	0.000	0.000
438	B	438	ILE	0	-0.015	-0.005	15.405	0.037	0.037	0.000	0.000	0.000	0.000
439	B	439	ALA	0	0.030	0.019	12.589	0.052	0.052	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.881	-0.951	14.551	-0.210	-0.210	0.000	0.000	0.000	0.000
441	B	441	ALA	0	-0.033	-0.008	17.013	0.028	0.028	0.000	0.000	0.000	0.000
442	B	442	MET	0	-0.014	-0.025	16.115	0.016	0.016	0.000	0.000	0.000	0.000
443	B	443	MET	0	-0.046	-0.008	14.241	0.058	0.058	0.000	0.000	0.000	0.000
444	B	444	ALA	0	-0.055	-0.020	17.206	0.011	0.011	0.000	0.000	0.000	0.000
445	B	445	GLN	0	-0.084	-0.049	20.579	0.014	0.014	0.000	0.000	0.000	0.000
446	B	446	GLY	0	-0.011	0.019	20.360	0.006	0.006	0.000	0.000	0.000	0.000
447	B	447	ILE	0	-0.040	-0.019	17.423	0.008	0.008	0.000	0.000	0.000	0.000
448	B	448	ALA	0	0.010	0.007	20.713	-0.010	-0.010	0.000	0.000	0.000	0.000
449	B	449	TRP	0	0.073	0.040	19.478	0.022	0.022	0.000	0.000	0.000	0.000

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